PhytoHub: Showing entry for Pinotin A

Pinotin A

Identification

PhytoHub ID

PHUB001665

Name

Pinotin A

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

625.558

Monoisotopic Mass

625.155182034

Chemical Formula

C₃₁H₂₉O₁₄

IUPAC Name

7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

InChI Key

RFTHDRVOYDHSOC-BGXVWEPQSA-O

InChI Identifier

InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.04e-01 g/l
LogS (ALOGPS): -3.80
LogP (ALOGPS): 2.63
Hydrogen Acceptors: 14
Hydrogen Donors: 8
Rotatable Bond Count: 7
Polar Surface Area: 221.12999999999997
Refractivity: 164.7329
Polarizability: 61.76250102847511
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -2.981092382294645
pKa (strongest acidic): 4.721574416316801
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Biflavonoids and polyflavonoids
Direct Parent Name: Biflavonoids and polyflavonoids
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Catechols", "Dimethoxybenzenes", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxyphenols", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Proanthocyanidins", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "Catechol", "Dimethoxybenzene", "Ether", "Flavonoid o-glycoside", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Proanthocyanidin", "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	(43.01783932,1.423260072);(56.99710422,3.586369209);(58.00492882,1.135344768);(59.01275342,4.743071841);(71.01275342,2.084685921);(72.02057802,2.036109074);(73.02840262,2.581011749);(88.01549212,1.349183539);(89.02331672,3.17546074);(102.0311413,1.386430702);(103.0389659,0.8330583317);(118.0260554,0.8883990917);(131.03388,0.9355545317);(132.0417046,1.166740491);(161.0444433,1.402050471);(162.0522679,1.372805454);(462.0945211,1.132574924);(519.0921739,1.13011169);(520.0999985,0.8797551439);(533.1078231,1.41548608);(534.1156477,1.176559274);(549.1027372,1.047826311);(563.1183864,1.841566448);(564.126211,1.073010556);(593.1289497,2.481255296);(594.1323491,0.8546480602);(594.1367743,1.165872564);(606.1367743,2.708009557);(607.1401736,0.9634712038);(607.1445989,2.765743811);(608.1479994,0.9844271522)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7462588407);(42.01001472,0.7495357346);(43.01783932,2.043118962);(56.99710422,1.07751124);(58.00492882,0.8462721284);(59.01275342,2.548997512);(71.03115062,0.7656864099);(73.04679982,2.305355881);(89.04171392,2.16936728);(129.036628,2.190421984);(131.0522772,3.859831823);(144.0601018,0.9801223227);(159.0471913,1.25142784);(160.0550159,1.326205681);(174.0706651,0.7808095162);(205.089053,1.113020905);(233.0839671,1.095975507);(234.0917917,0.8634044982);(462.0945211,0.9965313501);(533.1078231,1.86824429);(534.1156477,1.385236112);(563.1183864,1.214069882);(564.126211,0.8164896628);(635.1579102,0.8163339915);(636.1657348,0.9280233498);(665.1684735,2.185534551);(666.1714262,0.9394695588);(678.1762981,1.53666328);(679.1841227,1.632494871);(681.1633876,3.01457093);(682.1663414,1.29696767)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.147723672);(56.99710422,1.926964653);(58.00492882,0.8988440881);(59.01275342,3.243018352);(73.04679982,2.374718187);(88.01549212,0.9961947986);(89.04171392,1.343348029);(115.0573631,1.499093421);(129.036628,1.092077607);(131.0522772,1.096832129);(143.0522772,0.955472372);(160.0550159,1.050257523);(174.0706651,1.425251274);(191.0734038,0.9494893352);(205.089053,1.283665499);(233.0839671,1.128950628);(234.0917917,0.8893821476);(462.0945211,1.026514448);(519.0921739,1.064848196);(520.0999985,0.8079607409);(549.1027372,0.9873147642);(593.1289497,0.9553391376);(635.1579102,0.863592636);(665.1684735,0.7974398639);(666.1762981,0.7910353162);(678.1762981,1.915582093);(679.1792622,0.845158576);(679.1841227,2.016603654);(680.1870879,0.8900320228);(681.1633876,3.105271716);(682.1663414,1.335990135)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.399168375);(56.99710422,3.762381595);(58.00492882,1.116266871);(59.01275342,4.243073889);(71.01275342,1.649200828);(72.02057802,2.001895079);(73.02840262,2.537965797);(88.01549212,1.326512377);(89.02331672,2.91656104);(102.0311413,1.362480308);(103.0389659,0.8181407394);(131.03388,0.8892718544);(132.0417046,1.055722573);(161.0444433,1.27928262);(162.0522679,1.007807962);(534.1340449,0.9235726232);(591.1316977,0.9926870306);(605.1473469,1.243511643);(606.1551715,1.033614955);(621.142261,0.920610297);(635.1579102,1.618187372);(636.1657348,0.9428576945);(665.1684735,2.180779258);(666.1714262,0.937425458);(666.1762981,0.9279894334);(678.1762981,2.205436168);(679.1792622,0.9730427622);(679.1841227,2.290684225);(680.1870879,1.010998027);(681.1633876,3.148785248);(682.1663414,1.354711089)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.414503655);(56.99710422,3.802231765);(58.00492882,1.128411189);(59.01275342,4.288278485);(71.01275342,1.66714315);(72.02057802,2.023674504);(73.02840262,2.56536853);(88.01549212,1.340944042);(89.02331672,2.947999774);(102.0311413,1.377723881);(103.0389659,0.82763337);(131.03388,0.8989466024);(132.0417046,1.067208205);(161.0444433,1.293200452);(162.0522679,1.018772312);(534.1340449,0.9336205431);(591.1316977,1.003486874);(605.1473469,1.257040308);(606.1551715,1.04486007);(621.142261,0.9306259886);(635.1579102,1.635792287);(636.1657348,0.9531154245);(665.1684735,2.204504837);(666.1714262,0.9476240885);(666.1762981,0.9380854055);(678.1762981,2.229429999);(679.1792622,0.9836288878);(679.1841227,2.315605505);(680.1870879,1.021997083);(681.1633876,3.183042156);(682.1663414,1.369449538)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.414503655);(56.99710422,3.802231765);(58.00492882,1.128411189);(59.01275342,4.288278485);(71.01275342,1.66714315);(72.02057802,2.023674504);(73.02840262,2.56536853);(88.01549212,1.340944042);(89.02331672,2.947999774);(102.0311413,1.377723881);(103.0389659,0.82763337);(131.03388,0.8989466024);(132.0417046,1.067208205);(161.0444433,1.293200452);(162.0522679,1.018772312);(534.1340449,0.9336205431);(591.1316977,1.003486874);(605.1473469,1.257040308);(606.1551715,1.04486007);(621.142261,0.9306259886);(635.1579102,1.635792287);(636.1657348,0.9531154245);(665.1684735,2.204504837);(666.1714262,0.9476240885);(666.1762981,0.9380854055);(678.1762981,2.229429999);(679.1792622,0.9836288878);(679.1841227,2.315605505);(680.1870879,1.021997083);(681.1633876,3.183042156);(682.1663414,1.369449538)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7116886846);(43.01783932,1.305421867);(56.99710422,3.18236805);(58.00492882,0.7491414686);(59.01275342,2.945019138);(71.01275342,1.979140032);(71.03115062,0.74655719);(72.02057802,1.868684228);(73.02840262,1.858468617);(73.04679982,2.247760945);(88.01549212,1.119683942);(89.04171392,2.115169761);(102.0311413,1.12968825);(103.0389659,0.7513952997);(119.03388,0.8606415859);(129.036628,1.186377103);(131.0522772,2.38447676);(160.0550159,1.099371082);(161.0628405,2.731033695);(205.089053,0.7607846436);(233.0839671,0.9214573071);(621.142261,0.8593507027);(635.1579102,1.061486968);(636.1657348,0.8377336718);(665.1684735,1.791842875);(666.1714262,0.7702380337);(678.1762981,1.498272668);(679.1841227,1.591710089);(680.1870879,0.7025044051);(681.1633876,2.939257604);(682.1663414,1.264565397)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.133082081);(59.01275342,1.102635504);(71.01275342,1.754904047);(72.02057802,2.694840872);(73.02840262,2.239881554);(73.04679982,1.952807518);(87.00766752,1.212278342);(88.01549212,1.275466208);(89.02331672,1.416300147);(89.04171392,1.621604619);(129.036628,2.248038036);(131.0522772,5.334858743);(160.0550159,0.9551105148);(161.0628405,0.7468482647);(174.0706651,1.15424272);(175.0784897,0.7227264079);(204.0812284,0.7588279804);(233.0839671,0.9283725899);(234.0917917,0.7313676854);(462.0945211,0.8441360086);(503.0972598,1.098621495);(519.0921739,1.056793558);(563.1183864,1.197508409);(564.126211,0.7107359747);(607.1445989,0.7107043453);(665.1684735,1.586156973);(666.1762981,0.745421313);(678.1762981,1.187036298);(679.1841227,1.253256454);(681.1633876,2.553565297);(682.1663414,1.098627868)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7462588407);(42.01001472,0.7495357346);(43.01783932,2.043118962);(56.99710422,1.07751124);(58.00492882,0.8462721284);(59.01275342,2.548997512);(71.03115062,0.7656864099);(73.04679982,2.305355881);(89.04171392,2.16936728);(129.036628,2.190421984);(131.0522772,3.859831823);(144.0601018,0.9801223227);(159.0471913,1.25142784);(160.0550159,1.326205681);(174.0706651,0.7808095162);(205.089053,1.113020905);(233.0839671,1.095975507);(234.0917917,0.8634044982);(462.0945211,0.9965313501);(533.1078231,1.86824429);(534.1156477,1.385236112);(563.1183864,1.214069882);(564.126211,0.8164896628);(635.1579102,0.8163339915);(636.1657348,0.9280233498);(665.1684735,2.185534551);(666.1714262,0.9394695588);(678.1762981,1.53666328);(679.1841227,1.632494871);(681.1633876,3.01457093);(682.1663414,1.29696767)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8450829642);(56.99710422,1.914647213);(58.00492882,0.8929759917);(59.01275342,3.222257271);(88.01549212,0.9896911488);(102.0495385,0.7356888714);(115.0573631,1.489306602);(129.036628,1.085095633);(131.0522772,1.089671469);(143.0522772,0.9492345782);(145.0679264,1.145937908);(159.0471913,0.7833585491);(160.0550159,1.043400925);(161.0628405,1.264586122);(174.0706651,1.415946532);(191.0734038,0.9432906017);(205.089053,1.275285099);(233.0839671,1.121580283);(234.0917917,0.8835758234);(534.1340449,0.9048634221);(591.1316977,0.9451349509);(621.142261,0.876510865);(665.1684735,0.8484240493);(707.197434,0.762274332);(750.2158219,1.690095849);(751.218492,0.8900351916);(751.2236465,1.779222271);(752.2263176,0.9372377084);(753.2029114,5.181232892);(754.2055666,2.671698281);(755.2056008,1.160194003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.172627731);(56.99710422,1.260086429);(59.01275342,2.114874477);(73.04679982,2.345863159);(89.04171392,1.327025105);(115.0573631,1.732130044);(129.036628,0.7947786008);(130.0444526,0.9567641239);(131.0522772,1.017139912);(160.0550159,1.094345465);(161.0628405,0.8593430816);(217.1074502,1.110334172);(233.1023643,1.153434292);(245.1023643,0.8267385056);(246.1101889,1.174398524);(247.1180135,1.310944902);(263.1129276,0.8343577027);(277.1285768,0.992839913);(305.1234909,0.9911897734);(306.1313155,0.7808509918);(462.0945211,1.014041346);(533.1078231,0.894297632);(635.1579102,1.486507068);(636.1657348,1.081415978);(665.1684735,1.365172687);(679.1841227,0.8457294706);(750.2158219,1.161118386);(751.2236465,1.262589386);(753.2029114,5.151910312);(754.2055666,2.656578118);(755.2056008,1.153628021)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.250029377);(73.04679982,2.159760014);(89.04171392,1.221748911);(115.0573631,1.363396317);(129.036628,3.050693136);(131.0522772,3.280869851);(143.0522772,1.179054615);(144.0601018,0.9087999368);(145.0679264,1.08905139);(159.0471913,1.039060854);(160.0550159,1.402798756);(161.0628405,1.152500311);(247.1180135,0.8295899309);(263.1129276,0.9498100015);(277.1285768,1.038162346);(305.1234909,0.9125562296);(462.0945211,0.9335949302);(503.0972598,1.215050001);(519.0921739,1.135810055);(605.1473469,0.9504605708);(606.1551715,1.04891953);(622.1500856,0.8727098917);(635.1579102,1.648113828);(636.1657348,0.8981742245);(665.1684735,0.9941896717);(679.1841227,0.9730732115);(750.2158219,0.956412554);(751.2236465,1.035143739);(753.2029114,4.743196486);(754.2055666,2.445825185);(755.2056008,1.062107848)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.923626562);(56.99710422,1.426863936);(59.01275342,1.144306329);(71.03115062,0.8564017047);(73.04679982,2.578484718);(89.04171392,1.458616177);(102.0495385,0.8040651767);(103.0573631,0.7919797853);(115.0573631,1.627725554);(129.036628,1.738272015);(131.0522772,2.052926133);(143.0522772,1.037458223);(145.0679264,1.252443529);(160.0550159,0.9603623981);(161.0628405,2.30637972);(174.0706651,1.489646122);(175.0784897,1.169418054);(191.0734038,0.8750757744);(305.1234909,0.9394656934);(462.0945211,0.780515189);(605.1473469,1.219672542);(606.1551715,1.046475714);(621.142261,0.957975431);(635.1579102,1.006739976);(665.1684735,1.110238917);(679.1841227,0.9295940845);(750.2158219,1.27625774);(751.2236465,1.387790854);(753.2029114,5.662786407);(754.2055666,2.920010937);(755.2056008,1.268024612)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8211712383);(56.99710422,1.861573883);(58.00492882,0.8677091268);(59.01275342,3.13280649);(71.03115062,0.7614034474);(73.04679982,2.292460585);(88.01549212,0.9616877167);(89.04171392,1.296815945);(115.0573631,1.447166489);(129.036628,1.055011914);(131.0522772,1.058839081);(143.0522772,0.9223758697);(145.0679264,1.113513454);(160.0550159,1.013877768);(161.0628405,1.228804503);(174.0706651,1.375882152);(191.0734038,0.9166000787);(205.089053,1.239200751);(233.0839671,1.089845032);(234.0917917,0.8585749374);(534.1340449,0.8792602009);(591.1316977,0.9183922419);(621.142261,0.8517098829);(665.1684735,0.824417787);(750.2158219,1.642274381);(751.218492,0.864851537);(751.2236465,1.728878959);(752.2263176,0.9107184528);(753.2029114,5.034629273);(754.2055666,2.596102251);(755.2056008,1.127366171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8211712383);(56.99710422,1.861573883);(58.00492882,0.8677091268);(59.01275342,3.13280649);(71.03115062,0.7614034474);(73.04679982,2.292460585);(88.01549212,0.9616877167);(89.04171392,1.296815945);(115.0573631,1.447166489);(129.036628,1.055011914);(131.0522772,1.058839081);(143.0522772,0.9223758697);(145.0679264,1.113513454);(160.0550159,1.013877768);(161.0628405,1.228804503);(174.0706651,1.375882152);(191.0734038,0.9166000787);(205.089053,1.239200751);(233.0839671,1.089845032);(234.0917917,0.8585749374);(534.1340449,0.8792602009);(591.1316977,0.9183922419);(621.142261,0.8517098829);(665.1684735,0.824417787);(750.2158219,1.642274381);(751.218492,0.864851537);(751.2236465,1.728878959);(752.2263176,0.9107184528);(753.2029114,5.034629273);(754.2055666,2.596102251);(755.2056008,1.127366171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8225681143);(58.00492882,0.8691851672);(59.01275342,3.138034608);(73.04679982,2.296360238);(87.00766752,0.9368536195);(88.01549212,0.963323622);(89.04171392,1.299021929);(115.0573631,1.449628232);(129.036628,1.056770272);(131.0522772,1.060640249);(143.0522772,0.9239449026);(145.0679264,1.115407627);(160.0550159,1.015602453);(161.0628405,1.230894795);(173.0628405,0.9702198046);(174.0706651,1.378222634);(191.0734038,0.9181592865);(205.089053,1.241308727);(233.0839671,1.091698942);(234.0917917,0.8600354399);(534.1340449,0.8807558907);(591.1316977,0.9199544983);(621.142261,0.8531587074);(665.1684735,0.8258201856);(750.2158219,1.645068017);(751.218492,0.8663227165);(751.2236465,1.731819916);(752.2263176,0.9122676555);(753.2029114,5.116821963);(754.2055666,2.638484841);(755.2056008,1.145770954)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7395551274);(42.01001472,0.7428025846);(43.01783932,2.024636413);(56.99710422,1.067935404);(58.00492882,0.8386699863);(59.01275342,2.526235581);(129.036628,2.171112323);(131.0522772,3.825802521);(144.0601018,0.9713177917);(145.0679264,1.162904824);(160.0550159,1.314292251);(174.0706651,1.615816572);(205.089053,1.103022533);(233.0839671,1.086130256);(234.0917917,0.8556484545);(534.1340449,0.8762632116);(605.1473469,1.654316902);(606.1551715,1.226618664);(635.1579102,1.075290701);(636.1657348,0.723158735);(707.197434,0.718779849);(708.2052586,0.8171204654);(737.2079973,1.923798811);(738.2106514,0.9912839621);(750.2158219,1.352430408);(751.218492,0.7122144333);(751.2236465,1.436769595);(752.2263176,0.7568445295);(753.2029114,5.017468562);(754.2055666,2.587253345);(755.2056008,1.123523504)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.127287889);(59.01275342,1.097031222);(71.01275342,1.74591425);(72.02057802,2.681144007);(73.02840262,2.920410317);(87.00766752,1.206116786);(88.01549212,1.268983492);(89.02331672,1.409101625);(129.036628,1.845340883);(130.0444526,0.8009246358);(131.0522772,4.708566669);(160.0550159,0.9502560465);(161.0628405,0.7429356522);(174.0706651,1.148376138);(175.0784897,0.8414510222);(190.0655792,0.6628807458);(204.0812284,0.7549711425);(233.0839671,0.9236540205);(234.0917917,0.727650418);(534.1340449,0.7451813754);(575.1367836,0.9764357446);(591.1316977,0.9393509532);(635.1579102,1.064796778);(694.1896094,0.7047719607);(737.2079973,1.401696834);(738.2106514,0.722258265);(750.2158219,1.048832569);(751.2236465,1.107340553);(753.2029114,4.266896151);(754.2055666,2.200221327);(755.2056008,0.955453543)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7168913104);(43.01783932,1.315031477);(56.99710422,3.205040084);(58.00492882,0.7546178838);(59.01275342,2.966152288);(71.01275342,1.993502399);(72.02057802,1.882344787);(73.02840262,1.872054497);(88.01549212,1.127869117);(102.0311413,1.138166993);(103.0389659,0.7571177658);(119.03388,0.8669330954);(129.036628,1.194942953);(130.0444526,0.8993045796);(131.0522772,2.40166833);(160.0550159,1.107407765);(161.0628405,2.750770649);(205.089053,0.7667991885);(233.0839671,0.928193395);(693.1817848,0.7692032992);(707.197434,0.9500027695);(708.2052586,0.7497480557);(737.2079973,1.603186664);(738.2106514,0.826080783);(750.2158219,1.340322359);(751.218492,0.7058381146);(751.2236465,1.423906473);(752.2263176,0.7500686462);(753.2029114,4.972548133);(754.2055666,2.564090165);(755.2056008,1.113464815)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.351308773);(56.99710422,3.637835908);(58.00492882,1.078354294);(59.01275342,3.760952666);(71.01275342,1.59318783);(72.02057802,1.933903272);(73.02840262,1.923331125);(88.01549212,1.281459081);(89.02331672,2.818376725);(102.0311413,1.314946758);(103.0389659,1.008627792);(119.03388,1.049344447);(131.03388,0.8590688729);(132.0417046,1.019866305);(161.0444433,1.235833421);(162.0522679,0.9735790528);(663.1712215,0.8523726729);(677.1868707,1.067604099);(678.1946953,0.8873978708);(707.197434,1.388894293);(708.2052586,0.809255588);(737.2079973,1.871225194);(738.2106514,0.9641941318);(738.2158219,0.7962629359);(750.2158219,1.892095614);(751.218492,0.9964119389);(751.2236465,1.96522781);(752.2263176,1.035219511);(753.2029114,5.10874903);(754.2055666,2.63432204);(755.2056008,1.143963244)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.334910493);(56.99710422,3.595100143);(58.00492882,1.065360136);(59.01275342,3.71646975);(71.01275342,1.573989934);(72.02057802,1.910599759);(73.02840262,1.900155006);(88.01549212,1.266017513);(89.02331672,2.784711831);(102.0311413,1.29867414);(103.0389659,0.9959606325);(119.03388,1.036699858);(131.03388,0.8487171025);(132.0417046,1.007576928);(161.0444433,1.220941642);(162.0522679,0.961847436);(663.1712215,0.8421015916);(677.1868707,1.054739481);(678.1946953,0.8767047363);(707.197434,1.372158132);(708.2052586,0.7995040671);(737.2079973,1.848676951);(738.2106514,0.9525756032);(738.2158219,0.7866679764);(750.2158219,1.869295883);(751.218492,0.9844051861);(751.2236465,1.941546837);(752.2263176,1.022745127);(753.2029114,5.047188661);(754.2055666,2.602578489);(755.2056008,1.130178499)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.346491816);(56.99710422,3.625285683);(58.00492882,1.074537505);(59.01275342,3.747888625);(71.01275342,1.58754881);(72.02057802,1.927058304);(73.02840262,1.916523577);(88.01549212,1.276923411);(89.02331672,2.808488998);(102.0311413,1.310165973);(103.0389659,1.00490584);(119.03388,1.045630338);(131.03388,0.8560282355);(132.0417046,1.016256532);(161.0444433,1.231459242);(162.0522679,0.9701331115);(663.1712215,0.8493557364);(677.1868707,1.06382536);(678.1946953,0.8842569642);(707.197434,1.383978361);(708.2052586,0.8063912625);(737.2079973,1.864602073);(738.2106514,0.9607814081);(738.2158219,0.91605105);(750.2158219,1.885398623);(751.218492,0.9928851817);(751.2236465,1.958271971);(752.2263176,1.031555396);(753.2029114,5.164988316);(754.2055666,2.66332178);(755.2056008,1.156556479)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7103388572);(42.01001472,0.7134580231);(43.01783932,1.944110957);(56.99710422,1.026181242);(58.00492882,0.8055381643);(59.01275342,2.427007061);(71.03115062,0.7288313113);(73.04679982,2.194391239);(89.04171392,2.064948234);(129.036628,2.086883708);(131.0522772,3.677367527);(144.0601018,0.9329456921);(145.0679264,1.116964041);(160.0550159,1.262370878);(174.0706651,1.551983422);(205.089053,1.059447412);(233.0839671,1.043222468);(234.0917917,0.8218458947);(534.1340449,0.8416462618);(605.1473469,1.588962789);(606.1551715,1.178160853);(635.1579102,1.032811131);(708.2052586,0.7848399614);(737.2079973,1.847798762);(738.2106514,0.952123095);(750.2158219,1.29900238);(751.2236465,1.380009731);(752.2263176,0.7269452382);(753.2029114,4.889611439);(754.2055666,2.52132393);(755.2056008,1.094893433)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.088276839);(59.01275342,1.059290236);(71.01275342,1.685391834);(72.02057802,2.588905047);(73.02840262,2.819939917);(73.04679982,1.876041473);(87.00766752,1.164622947);(88.01549212,1.22532686);(89.02331672,1.360624531);(89.04171392,1.55785836);(129.036628,1.782978851);(130.0444526,0.7733705563);(131.0522772,3.968949024);(160.0550159,0.9175645428);(161.0628405,0.7166162478);(174.0706651,1.108868741);(175.0784897,0.8109553427);(191.0734038,0.9274747281);(204.0812284,0.7289979935);(233.0839671,0.891877702);(534.1340449,0.7195450222);(575.1367836,0.942843585);(591.1316977,0.9070346156);(635.1579102,1.028164748);(737.2079973,1.353474487);(738.2158219,0.7353007366);(750.2158219,1.012749754);(751.2236465,1.069244897);(753.2029114,4.180254497);(754.2055666,2.155544633);(755.2056008,0.9360525378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.258566301);(56.99710422,3.071675162);(58.00492882,0.7224315679);(59.01275342,2.841870068);(71.01275342,1.909070421);(71.03115062,0.7199394293);(72.02057802,1.802058134);(73.02840262,1.792206751);(73.04679982,2.167619245);(88.01549212,1.079762715);(89.04171392,2.039755469);(102.0311413,1.088378221);(103.0389659,0.7235301364);(119.03388,0.8299562585);(129.036628,1.144578377);(130.0444526,0.860947019);(131.0522772,2.300582263);(160.0550159,1.06017409);(161.0628405,2.634727032);(205.089053,0.7315385307);(233.0839671,0.8886036551);(693.1817848,0.7363948794);(707.197434,0.9094828059);(737.2079973,1.534806795);(738.2106514,0.7908463981);(750.2158219,1.283154302);(751.2236465,1.363173347);(752.2263176,0.7180763666);(753.2029114,4.82995724);(754.2055666,2.490563293);(755.2056008,1.081535522)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.352567592);(56.99710422,3.641115213);(58.00492882,1.079351708);(59.01275342,3.764366328);(71.01275342,1.594661435);(72.02057802,1.935692018);(73.02840262,1.925110093);(88.01549212,1.282644355);(89.02331672,2.820960518);(102.0311413,1.316196224);(103.0389659,1.009600589);(119.03388,1.050315029);(131.03388,0.859863461);(132.0417046,1.020809621);(161.0444433,1.236976494);(162.0522679,0.974479556);(663.1712215,0.8531610673);(677.1868707,1.06859157);(678.1946953,0.8882186615);(707.197434,1.390178938);(708.2052586,0.8100041017);(737.2079973,1.872955967);(738.2106514,0.9650859545);(738.2158219,0.920155193);(750.2158219,1.893845691);(751.218492,0.9973335612);(751.2236465,1.96704553);(752.2263176,1.036177028);(753.2029114,5.188128785);(754.2055666,2.675254142);(755.2056008,1.161738147)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.352567592);(56.99710422,3.641115213);(58.00492882,1.079351708);(59.01275342,3.764366328);(71.01275342,1.594661435);(72.02057802,1.935692018);(73.02840262,1.925110093);(88.01549212,1.282644355);(89.02331672,2.820960518);(102.0311413,1.316196224);(103.0389659,1.009600589);(119.03388,1.050315029);(131.03388,0.859863461);(132.0417046,1.020809621);(161.0444433,1.236976494);(162.0522679,0.974479556);(663.1712215,0.8531610673);(677.1868707,1.06859157);(678.1946953,0.8882186615);(707.197434,1.390178938);(708.2052586,0.8100041017);(737.2079973,1.872955967);(738.2106514,0.9650859545);(738.2158219,0.920155193);(750.2158219,1.893845691);(751.218492,0.9973335612);(751.2236465,1.96704553);(752.2263176,1.036177028);(753.2029114,5.188128785);(754.2055666,2.675254142);(755.2056008,1.161738147)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7180111636);(43.01783932,1.956602655);(56.99710422,1.032662069);(58.00492882,0.8106789411);(59.01275342,2.442406371);(71.03115062,0.7334825609);(73.04679982,2.208395387);(89.04171392,2.078126303);(129.036628,2.099960516);(131.0522772,3.700412552);(144.0601018,0.9388995572);(145.0679264,1.124092273);(159.0471913,1.198805982);(160.0550159,1.270427066);(174.0706651,0.7468230158);(205.089053,1.066208585);(233.0839671,1.049880096);(234.0917917,0.827090744);(534.1340449,0.847017473);(605.1473469,1.599103219);(606.1551715,1.18567963);(635.1579102,1.039402317);(708.2052586,0.7898486466);(737.2079973,1.859591029);(738.2106514,0.9581993463);(750.2158219,1.307292343);(751.2236465,1.388816665);(752.2263176,0.7315844513);(753.2029114,4.85000795);(754.2055666,2.500902425);(755.2056008,1.086025325)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.092493999);(59.01275342,1.063370819);(71.01275342,1.691934075);(72.02057802,2.598877992);(73.02840262,2.159432289);(73.04679982,1.883268335);(87.00766752,1.169109292);(88.01549212,1.230047048);(89.02331672,1.365865911);(89.04171392,1.563859521);(129.036628,2.169546821);(130.0444526,0.7763497239);(131.0522772,4.399179365);(160.0550159,0.9210991725);(161.0628405,0.7194594524);(174.0706651,1.11314031);(175.0784897,0.6952531448);(204.0812284,0.7318062298);(233.0839671,0.8953133812);(234.0917917,0.7053237918);(534.1340449,0.7223168438);(575.1367836,0.9464755943);(591.1316977,0.9105286821);(635.1579102,1.032125431);(737.2079973,1.358688323);(738.2106514,0.7000970872);(750.2158219,1.016651054);(751.2236465,1.073363828);(753.2029114,4.135974223);(754.2055666,2.132711548);(755.2056008,0.9261371934)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.269572933);(56.99710422,3.097699389);(58.00492882,0.7287069794);(59.01275342,2.866116175);(71.01275342,1.925536149);(71.03115062,0.7261931927);(72.02057802,1.817711736);(73.02840262,1.807774778);(73.04679982,2.186448298);(88.01549212,1.089142088);(89.04171392,2.057473832);(102.0311413,1.09807746);(103.0389659,0.7300702775);(119.03388,0.8371656846);(129.036628,1.15440198);(130.0444526,0.8684256468);(131.0522772,2.320300012);(160.0550159,1.069383306);(161.0628405,2.657360633);(205.089053,0.7383966048);(233.0839671,0.8963225226);(693.1817848,0.7427915834);(707.197434,0.9173830404);(737.2079973,1.548138914);(738.2106514,0.7977160959);(750.2158219,1.294300439);(751.2236465,1.37501457);(752.2263176,0.7243139466);(753.2029114,4.801808448);(754.2055666,2.476048393);(755.2056008,1.075232378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.331739606);(56.99710422,3.586832769);(58.00492882,1.062847254);(59.01275342,3.707865196);(71.01275342,1.570277339);(72.02057802,1.906093196);(73.02840262,1.89567308);(88.01549212,1.263031337);(89.02331672,2.778200747);(102.0311413,1.295528376);(103.0389659,0.9935123371);(119.03388,1.034254577);(131.03388,0.8467152197);(132.0417046,1.00520034);(161.0444433,1.218061787);(162.0522679,0.9595787108);(663.1712215,0.8401153129);(677.1868707,1.05225165);(678.1946953,0.8746368386);(707.197434,1.3689216);(708.2052586,0.7976182638);(737.2079973,1.844316447);(738.2106514,0.9503287476);(738.2158219,0.7848124498);(750.2158219,1.864886744);(751.218492,0.9820832536);(751.2236465,1.936967279);(752.2263176,1.020332762);(753.2029114,5.035283775);(754.2055666,2.596439745);(755.2056008,1.127512729)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7180111636);(43.01783932,1.956602655);(56.99710422,1.032662069);(58.00492882,0.8106789411);(59.01275342,2.442406371);(71.03115062,0.7334825609);(73.04679982,2.208395387);(89.04171392,2.078126303);(129.036628,2.099960516);(131.0522772,3.700412552);(144.0601018,0.9388995572);(145.0679264,1.124092273);(159.0471913,1.198805982);(160.0550159,1.270427066);(174.0706651,0.7468230158);(205.089053,1.066208585);(233.0839671,1.049880096);(234.0917917,0.827090744);(534.1340449,0.847017473);(605.1473469,1.599103219);(606.1551715,1.18567963);(635.1579102,1.039402317);(708.2052586,0.7898486466);(737.2079973,1.859591029);(738.2106514,0.9581993463);(750.2158219,1.307292343);(751.2236465,1.388816665);(752.2263176,0.7315844513);(753.2029114,4.85000795);(754.2055666,2.500902425);(755.2056008,1.086025325)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.092493999);(59.01275342,1.063370819);(71.01275342,1.691934075);(72.02057802,2.598877992);(73.02840262,2.159432289);(73.04679982,1.883268335);(87.00766752,1.169109292);(88.01549212,1.230047048);(89.02331672,1.365865911);(89.04171392,1.563859521);(129.036628,2.169546821);(130.0444526,0.7763497239);(131.0522772,4.399179365);(160.0550159,0.9210991725);(161.0628405,0.7194594524);(174.0706651,1.11314031);(175.0784897,0.6952531448);(204.0812284,0.7318062298);(233.0839671,0.8953133812);(234.0917917,0.7053237918);(534.1340449,0.7223168438);(575.1367836,0.9464755943);(591.1316977,0.9105286821);(635.1579102,1.032125431);(737.2079973,1.358688323);(738.2106514,0.7000970872);(750.2158219,1.016651054);(751.2236465,1.073363828);(753.2029114,4.135974223);(754.2055666,2.132711548);(755.2056008,0.9261371934)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.269572933);(56.99710422,3.097699389);(58.00492882,0.7287069794);(59.01275342,2.866116175);(71.01275342,1.925536149);(71.03115062,0.7261931927);(72.02057802,1.817711736);(73.02840262,1.807774778);(73.04679982,2.186448298);(88.01549212,1.089142088);(89.04171392,2.057473832);(102.0311413,1.09807746);(103.0389659,0.7300702775);(119.03388,0.8371656846);(129.036628,1.15440198);(130.0444526,0.8684256468);(131.0522772,2.320300012);(160.0550159,1.069383306);(161.0628405,2.657360633);(205.089053,0.7383966048);(233.0839671,0.8963225226);(693.1817848,0.7427915834);(707.197434,0.9173830404);(737.2079973,1.548138914);(738.2106514,0.7977160959);(750.2158219,1.294300439);(751.2236465,1.37501457);(752.2263176,0.7243139466);(753.2029114,4.801808448);(754.2055666,2.476048393);(755.2056008,1.075232378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7542688025);(43.01783932,2.056112578);(58.00492882,0.8516160543);(59.01275342,1.665752628);(71.03115062,0.7705214639);(73.04679982,2.319913434);(89.04171392,2.18306611);(129.036628,1.437590969);(130.0444526,0.8064047107);(131.0522772,2.737098088);(144.0601018,0.9863114678);(145.0679264,1.180855919);(160.0550159,0.8036305674);(161.0628405,1.281676506);(174.0706651,1.10823838);(191.0734038,0.7873228918);(233.1023643,3.385136158);(277.1285768,0.7557016365);(305.1234909,0.8452557688);(533.1078231,0.9873971826);(605.1473469,0.7902330074);(635.1579102,1.297583192);(636.1657348,1.2075188);(679.1841227,1.091982907);(737.2079973,1.735232502);(738.2106514,0.8941206014);(750.2158219,0.8596402316);(751.2236465,0.8070383989);(753.2029114,5.094920349);(754.2055666,2.627191293);(755.2056008,1.140866693)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7237530256);(43.01783932,1.327706924);(59.01275342,1.290693095);(71.01275342,1.273267139);(71.03115062,0.7592126119);(72.02057802,1.426421308);(73.02840262,1.937813984);(73.04679982,2.28586434);(89.02331672,0.8792586922);(89.04171392,1.898173853);(129.036628,1.631674176);(131.0522772,2.93828844);(174.0706651,0.8960882901);(175.0784897,0.817751553);(201.0761518,0.987621109);(202.0839764,0.7281205502);(203.091801,2.898273471);(232.0945397,0.9950160541);(233.1023643,2.438390721);(305.1234909,0.8328500503);(462.0945211,0.6919381081);(575.1367836,0.7473743927);(576.1446082,0.7239961985);(679.1841227,1.223667208);(737.2079973,1.342848756);(738.2106514,0.6919353665);(750.2158219,0.7278579624);(751.2236465,0.8092148663);(753.2029114,5.020142808);(754.2055666,2.588632318);(755.2056008,1.124122328)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.014584312);(58.00492882,0.8178866828);(59.01275342,1.599215237);(73.04679982,2.228030217);(89.04171392,1.451978561);(115.0573631,0.7592708737);(129.036628,1.333886616);(130.0444526,0.8147933974);(131.0522772,1.300536113);(145.0679264,1.183108907);(159.0471913,0.956536051);(160.0550159,1.071996922);(161.0628405,1.740143892);(201.0761518,1.407748794);(203.091801,4.196062841);(204.0932298,0.8157991065);(232.0945397,0.9698413842);(233.1023643,0.782832553);(246.1101889,0.8813530498);(247.1180135,0.7731765536);(277.1285768,0.9565472038);(305.1234909,0.9414022119);(462.0945211,0.9631059476);(503.0972598,0.7929735384);(679.1841227,1.192707489);(737.2079973,1.559019746);(738.2106514,0.8033227079);(751.2236465,0.788741109);(753.2029114,4.893129342);(754.2055666,2.523137933);(755.2056008,1.09568117)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.776090872);(58.00492882,0.7495579697);(115.0573631,2.372131937);(129.036628,0.7920410664);(130.0444526,0.9534686468);(131.0522772,1.013581747);(159.0471913,1.028998572);(160.0550159,1.090576103);(161.0628405,1.557394995);(217.1074502,1.106509738);(233.1023643,1.149461405);(245.1023643,0.8238908885);(246.1101889,1.170353427);(247.1180135,1.306429485);(263.1129276,0.8314838421);(277.1285768,0.9894201765);(305.1234909,0.9877757206);(306.1313155,0.7781614296);(534.1340449,0.896643382);(605.1473469,0.7963199486);(707.197434,1.316180531);(708.2052586,0.9575036486);(737.2079973,1.20839811);(751.2236465,0.7484921309);(767.2185606,0.8347155591);(768.2263852,0.7466293844);(822.2553457,1.033345848);(823.2631703,1.12365174);(825.2424352,6.745344449);(826.2448767,4.054392843);(827.2446475,2.048944275)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.248449118);(115.0573631,1.362418316);(129.036628,1.607212334);(131.0522772,2.576578107);(143.0522772,1.578941415);(144.0601018,0.9081256099);(145.0679264,1.088252091);(159.0471913,1.971270815);(160.0550159,2.05536187);(161.0628405,1.84446888);(245.1023643,0.8214759799);(246.1101889,0.8255518272);(247.1180135,0.8289741958);(263.1129276,0.9491286774);(277.1285768,1.037417644);(305.1234909,0.9119016287);(534.1340449,0.8277694454);(575.1367836,1.084653618);(591.1316977,1.014015921);(677.1868707,0.8440912588);(678.1946953,0.9315296668);(694.1896094,0.7749343375);(707.197434,1.463263399);(708.2052586,0.7974345825);(737.2079973,0.8824264483);(751.2236465,0.8635512433);(822.2553457,0.8534956023);(823.2631703,0.9237555852);(825.2424352,6.22721379);(826.2448767,3.742962456);(827.2446475,1.891558562)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9242150502);(56.99710422,1.427754998);(59.01275342,1.145035423);(102.0495385,0.8045774864);(103.0573631,0.7924843948);(115.0573631,1.628762659);(129.036628,1.020822261);(131.0522772,3.426380572);(143.0522772,1.038119239);(144.0601018,1.368939388);(145.0679264,1.253241523);(160.0550159,0.9609742925);(174.0706651,1.490595249);(175.0784897,1.170163149);(191.0734038,0.8756333285);(277.1285768,0.8426316002);(305.1234909,0.9400642735);(677.1868707,1.08464298);(678.1946953,0.9306190494);(693.1817848,0.8518015772);(707.197434,0.8950367871);(737.2079973,0.986765555);(751.2236465,0.8260840059);(767.2185606,0.9212457211);(768.2263852,0.8240281592);(822.2553457,1.14046687);(823.2631703,1.240134255);(825.2424352,7.444595519);(826.2448767,4.474688434);(827.2446475,2.261346545);(828.245645,0.7833584665)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8257837929);(58.00492882,0.8725830866);(59.01275342,1.356117129);(87.00766752,0.9405160762);(88.01549212,0.9670895584);(89.02331672,1.613719888);(115.0573631,1.455295286);(131.0522772,1.064786627);(143.0522772,0.9275568951);(144.0601018,1.223143856);(145.0679264,1.119768108);(160.0550159,1.019572764);(161.0628405,1.235706751);(173.0628405,0.9740127003);(174.0706651,1.383610542);(175.0784897,1.382590957);(191.0734038,0.9217486612);(205.089053,1.246161395);(233.0839671,1.095966739);(234.0917917,0.8633975901);(606.1735687,0.7862970776);(663.1712215,0.8208892441);(767.2185606,0.889305041);(768.2263852,0.8841327079);(822.2553457,1.474843728);(823.2578038,0.9026550797);(823.2631703,1.552620351);(824.2656293,0.9504899755);(825.2424352,6.651727131);(826.2448767,3.998122717);(827.2446475,2.020507377)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.818879835);(58.00492882,0.8652878637);(59.01275342,1.344779324);(87.00766752,0.9326529002);(88.01549212,0.959004215);(89.02331672,1.600228397);(115.0573631,1.443128304);(131.0522772,1.055884488);(143.0522772,0.9198020641);(144.0601018,1.212917773);(145.0679264,1.110406297);(160.0550159,1.011048635);(161.0628405,1.225375636);(173.0628405,0.9658694761);(174.0706651,1.372042878);(175.0784897,1.371031818);(191.0734038,0.9140423899);(205.089053,1.235742874);(233.0839671,1.086803919);(234.0917917,0.8561791624);(606.1735687,0.7797232481);(663.1712215,0.8140262071);(767.2185606,0.8818700144);(768.2263852,0.8767409245);(822.2553457,1.462513311);(823.2578038,0.8951084402);(823.2631703,1.539639683);(824.2656293,0.9425434128);(825.2424352,6.596115427);(826.2448767,3.964696448);(827.2446475,2.003614944)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8275998615);(58.00492882,0.8745020766);(59.01275342,1.35909951);(87.00766752,0.9425844648);(88.01549212,0.9692163875);(89.02331672,1.61726879);(115.0573631,1.458495781);(131.0522772,1.067128312);(143.0522772,0.9295967837);(144.0601018,1.225833801);(145.0679264,1.122230709);(160.0550159,1.021815014);(161.0628405,1.238424325);(173.0628405,0.9761547549);(174.0706651,1.386653386);(175.0784897,1.38563156);(191.0734038,0.9237757764);(205.089053,1.248901961);(233.0839671,1.098376995);(234.0917917,0.8652963792);(606.1735687,0.7880263068);(663.1712215,0.8226945486);(767.2185606,0.8951996688);(768.2263852,0.8740116696);(822.2553457,1.478087213);(823.2578038,0.9046402042);(823.2631703,1.556034883);(824.2656293,0.9525802987);(825.2424352,6.732509009);(826.2448767,4.046677905);(827.2446475,2.045045423)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8012807588);(73.04679982,2.412524613);(89.04171392,1.364734646);(115.0573631,1.460407539);(131.0522772,1.849642203);(203.091801,3.16669848);(215.091801,0.8052685565);(216.0996256,0.9308512819);(217.1074502,1.807169143);(231.0867151,0.7777300876);(232.0945397,1.832771061);(233.1023643,2.342544238);(319.1575373,0.9789510384);(335.1524514,0.7830271191);(349.1681006,0.9132107268);(377.1630147,0.9118788577);(462.0945211,1.042856953);(503.0972598,0.8586365499);(605.1473469,1.003832731);(606.1551715,0.989989079);(707.197434,1.046924603);(708.2052586,0.951903955);(737.2079973,1.429542541);(738.2106514,0.7366064403);(751.2236465,1.415114202);(752.2263176,0.7454371575);(767.2185606,0.7880382677);(825.2424352,6.961000664);(826.2448767,4.184016322);(827.2446475,2.114451318);(828.245645,0.7324721393)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8739900539);(73.04679982,2.631440345);(89.04171392,1.488572506);(113.0417139,0.773083161);(115.0573631,2.236233951);(130.0444526,0.7722650335);(131.0522772,1.179473135);(216.0996256,0.7878892135);(217.1074502,1.245502375);(233.1023643,2.404580344);(245.1023643,1.047835355);(246.1101889,1.15141781);(247.1180135,1.132510755);(263.1129276,0.7944127767);(349.1681006,1.770972565);(377.1630147,0.8576718353);(462.0945211,0.796545019);(605.1473469,1.71473189);(606.1551715,0.8451069514);(707.197434,1.600998104);(708.2000692,0.805951044);(708.2052586,1.505555542);(709.2078949,0.7581306126);(737.2079973,1.526036377);(738.2106514,0.7863272279);(751.2236465,1.392511815);(767.2185606,0.8595459213);(825.2424352,7.592651239);(826.2448767,4.563679598);(827.2446475,2.306319478);(828.245645,0.7989376476)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.132064362);(56.99710422,1.216446053);(59.01275342,2.041529755);(73.04679982,2.263483159);(89.04171392,1.280423781);(115.0573631,1.921555924);(129.036628,0.7668682512);(130.0444526,0.9231653064);(131.0522772,0.9808794658);(160.0550159,1.055915184);(161.0628405,0.8283547809);(217.1074502,1.071342414);(233.1023643,1.112928981);(245.1023643,0.7977058156);(246.1101889,1.133157009);(247.1180135,1.264908269);(263.1129276,0.8050574483);(277.1285768,0.957974217);(305.1234909,0.9563820256);(306.1313155,0.7534297399);(534.1340449,0.8681460741);(605.1473469,0.7710111411);(707.197434,1.274349405);(708.2052586,0.9270720669);(737.2079973,1.169992548);(767.2185606,0.8043275893);(822.2553457,1.000503834);(823.2631703,1.087939605);(825.2424352,6.530962498);(826.2448767,3.92553528);(827.2446475,1.983824298)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.132064362);(56.99710422,1.216446053);(59.01275342,2.041529755);(73.04679982,2.263483159);(89.04171392,1.280423781);(115.0573631,1.921555924);(129.036628,0.7668682512);(130.0444526,0.9231653064);(131.0522772,0.9808794658);(160.0550159,1.055915184);(161.0628405,0.8283547809);(217.1074502,1.071342414);(233.1023643,1.112928981);(245.1023643,0.7977058156);(246.1101889,1.133157009);(247.1180135,1.264908269);(263.1129276,0.8050574483);(277.1285768,0.957974217);(305.1234909,0.9563820256);(306.1313155,0.7534297399);(534.1340449,0.8681460741);(605.1473469,0.7710111411);(707.197434,1.274349405);(708.2052586,0.9270720669);(737.2079973,1.169992548);(767.2185606,0.8043275893);(822.2553457,1.000503834);(823.2631703,1.087939605);(825.2424352,6.530962498);(826.2448767,3.92553528);(827.2446475,1.983824298)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.718882418);(71.03115062,0.7509089925);(73.04679982,2.260863507);(89.04171392,1.278941878);(115.0573631,2.294082201);(129.036628,0.765980713);(130.0444526,0.9220968771);(131.0522772,0.9797270026);(159.0471913,0.9951416577);(160.0550159,1.054693117);(161.0628405,1.506152369);(217.1074502,1.070102491);(233.1023643,1.111640928);(245.1023643,0.7967825874);(246.1101889,1.131845545);(247.1180135,1.263444322);(263.1129276,0.8041257117);(277.1285768,0.9568655015);(305.1234909,0.9552751528);(306.1313155,0.7525577548);(534.1340449,0.8671413216);(605.1473469,0.7701188081);(707.197434,1.272874531);(708.2052586,0.9259991161);(737.2079973,1.168638453);(767.2185606,0.8072510962);(822.2553457,0.9993458967);(823.2631703,1.086680474);(825.2424352,6.588138644);(826.2448767,3.95990188);(827.2446475,2.001191942)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8338582538);(73.04679982,2.510610094);(89.04171392,1.420220361);(102.0495385,0.782899404);(103.0573631,0.7711321418);(115.0573631,1.584878196);(131.0522772,2.126560084);(143.0522772,0.8924940975);(144.0601018,1.065028608);(145.0679264,1.235523485);(161.0628405,0.8574014136);(201.0761518,0.9893655393);(202.0839764,0.7997092264);(203.091801,3.227636436);(232.0945397,0.8322145484);(247.1180135,0.9040884067);(263.1129276,1.168622791);(377.1630147,0.8182893338);(462.0945211,0.7599693333);(575.1367836,0.8208561031);(576.1446082,0.7951793693);(591.1316977,0.7329258355);(707.197434,0.9049858538);(737.2079973,1.147465652);(751.2236465,1.472648188);(752.2263176,0.7757442315);(767.2185606,0.8200773657);(825.2424352,7.244012532);(826.2448767,4.354124951);(827.2446475,2.200418098);(828.245645,0.7622520975)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.186637187);(73.04679982,2.097646625);(89.04171392,1.186612153);(115.0573631,1.324185865);(129.036628,1.562973401);(131.0522772,2.505518213);(143.0522772,1.53463285);(144.0601018,0.8817882125);(145.0679264,1.05702464);(159.0471913,1.915952625);(160.0550159,1.9976839);(161.0628405,1.791946824);(245.1023643,0.7984235591);(246.1101889,0.8023850292);(247.1180135,0.8049254202);(263.1129276,0.9224940415);(277.1285768,1.008305426);(305.1234909,0.8863116655);(534.1340449,0.8045404162);(575.1367836,1.054215854);(591.1316977,0.9855604069);(677.1868707,0.8204042036);(678.1946953,0.9053888978);(707.197434,1.422201013);(737.2079973,0.8576636235);(751.2236465,0.8393180982);(822.2553457,0.8295446406);(823.2631703,0.897832974);(825.2424352,6.05246449);(826.2448767,3.637926706);(827.2446475,1.838477273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.186637187);(73.04679982,2.097646625);(89.04171392,1.186612153);(115.0573631,1.324185865);(129.036628,1.562973401);(131.0522772,2.505518213);(143.0522772,1.53463285);(144.0601018,0.8817882125);(145.0679264,1.05702464);(159.0471913,1.915952625);(160.0550159,1.9976839);(161.0628405,1.791946824);(245.1023643,0.7984235591);(246.1101889,0.8023850292);(247.1180135,0.8049254202);(263.1129276,0.9224940415);(277.1285768,1.008305426);(305.1234909,0.8863116655);(534.1340449,0.8045404162);(575.1367836,1.054215854);(591.1316977,0.9855604069);(677.1868707,0.8204042036);(678.1946953,0.9053888978);(707.197434,1.422201013);(737.2079973,0.8576636235);(751.2236465,0.8393180982);(822.2553457,0.8295446406);(823.2631703,0.897832974);(825.2424352,6.05246449);(826.2448767,3.637926706);(827.2446475,1.838477273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.181538012);(73.04679982,2.092653435);(89.04171392,1.183787568);(115.0573631,1.321033803);(129.036628,1.559324047);(131.0522772,2.49965669);(143.0522772,1.530979845);(144.0601018,0.879618901);(145.0679264,1.054451771);(159.0471913,1.911391936);(160.0550159,1.992928659);(161.0628405,1.787618506);(245.1023643,0.7965230099);(246.1101889,0.8004750502);(247.1180135,0.80294463);(263.1129276,0.9202981578);(277.1285768,1.005905279);(305.1234909,0.8842019095);(534.1340449,0.8026253065);(575.1367836,1.051706423);(591.1316977,0.9832144014);(677.1868707,0.8184513322);(678.1946953,0.9032337307);(707.197434,1.418815638);(737.2079973,0.8556220606);(751.2236465,0.8373202046);(822.2553457,0.8275700115);(823.2631703,0.8956957929);(825.2424352,6.097975805);(826.2448767,3.66528198);(827.2446475,1.852301644)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8938249881);(56.99710422,1.381711784);(59.01275342,1.10738434);(71.03115062,0.8287691963);(73.04679982,2.495287779);(89.04171392,1.411552722);(115.0573631,1.575205645);(129.036628,0.9879092209);(131.0522772,3.316346485);(143.0522772,1.003983776);(144.0601018,1.323925889);(145.0679264,1.212032404);(160.0550159,0.929375512);(174.0706651,1.44158146);(175.0784897,1.131685815);(191.0734038,0.8468407317);(277.1285768,0.813629803);(305.1234909,0.9091530568);(677.1868707,1.048977723);(678.1946953,0.9000184109);(693.1817848,0.8237926167);(707.197434,0.8656061653);(737.2079973,0.9543187056);(751.2236465,0.7989206912);(767.2185606,0.8866992431);(768.2263852,0.8099633573);(822.2553457,1.10296601);(823.2631703,1.19935613);(825.2424352,7.199802145);(826.2448767,4.327551619);(827.2446475,2.186988892)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8938249881);(56.99710422,1.381711784);(59.01275342,1.10738434);(71.03115062,0.8287691963);(73.04679982,2.495287779);(89.04171392,1.411552722);(115.0573631,1.575205645);(129.036628,0.9879092209);(131.0522772,3.316346485);(143.0522772,1.003983776);(144.0601018,1.323925889);(145.0679264,1.212032404);(160.0550159,0.929375512);(174.0706651,1.44158146);(175.0784897,1.131685815);(191.0734038,0.8468407317);(277.1285768,0.813629803);(305.1234909,0.9091530568);(677.1868707,1.048977723);(678.1946953,0.9000184109);(693.1817848,0.8237926167);(707.197434,0.8656061653);(737.2079973,0.9543187056);(751.2236465,0.7989206912);(767.2185606,0.8866992431);(768.2263852,0.8099633573);(822.2553457,1.10296601);(823.2631703,1.19935613);(825.2424352,7.199802145);(826.2448767,4.327551619);(827.2446475,2.186988892)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8907751165);(56.99710422,1.377087844);(59.01275342,1.10360577);(71.03115062,0.8259413054);(73.04679982,2.486773464);(89.04171392,1.406736282);(115.0573631,1.569830795);(129.036628,0.9846038676);(131.0522772,3.305294547);(143.0522772,1.000558025);(144.0601018,1.319408446);(145.0679264,1.207896759);(160.0550159,0.9262043365);(174.0706651,1.436662557);(175.0784897,1.127824325);(191.0734038,0.8439511779);(277.1285768,0.8107237731);(305.1234909,0.9060508835);(677.1868707,1.045398446);(678.1946953,0.8969474064);(693.1817848,0.8209817066);(707.197434,0.8626525809);(737.2079973,0.95106242);(751.2236465,0.7961946481);(767.2185606,0.8879132236);(768.2263852,0.794213186);(822.2553457,1.099202517);(823.2631703,1.195263738);(825.2424352,7.246438498);(826.2448767,4.355583115);(827.2446475,2.201155002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7895059336);(58.00492882,0.8342492677);(59.01275342,1.29654097);(73.04679982,2.204060676);(87.00766752,0.8991978642);(88.01549212,0.9246039354);(89.02331672,1.542826872);(89.04171392,1.246809235);(115.0573631,1.39136209);(131.0522772,1.018009032);(143.0522772,0.8868079983);(144.0601018,1.169409402);(145.0679264,1.070575099);(160.0550159,0.9747814787);(161.0628405,1.181420392);(173.0628405,0.9312229338);(174.0706651,1.322826558);(175.0784897,1.321851766);(191.0734038,0.8812549284);(205.089053,1.191415749);(233.0839671,1.047819357);(234.0917917,0.8254673031);(767.2185606,0.8539941621);(768.2263852,0.8337814338);(822.2553457,1.410051741);(823.2578038,0.8630001552);(823.2631703,1.484411526);(824.2656293,0.9087335958);(825.2424352,6.359507275);(826.2448767,3.822479486);(827.2446475,1.931743608)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.797158578);(58.00492882,0.8423356071);(59.01275342,1.309108282);(73.04679982,2.225424534);(87.00766752,0.9079137473);(88.01549212,0.9335660784);(89.02331672,1.557781422);(89.04171392,1.258894499);(115.0573631,1.404848498);(131.0522772,1.027876546);(143.0522772,0.8954037871);(144.0601018,1.180744433);(145.0679264,1.080952133);(160.0550159,0.9842299904);(161.0628405,1.192871845);(173.0628405,0.9402492345);(174.0706651,1.335648655);(175.0784897,1.334664413);(191.0734038,0.8897968915);(205.089053,1.202964086);(233.0839671,1.057975822);(234.0917917,0.8334685193);(767.2185606,0.8584779067);(768.2263852,0.8534848688);(822.2553457,1.423719307);(823.2578038,0.8713651757);(823.2631703,1.498799858);(824.2656293,0.9175419084);(825.2424352,6.484869751);(826.2448767,3.897830527);(827.2446475,1.969823313)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.797158578);(58.00492882,0.8423356071);(59.01275342,1.309108282);(73.04679982,2.225424534);(87.00766752,0.9079137473);(88.01549212,0.9335660784);(89.02331672,1.557781422);(89.04171392,1.258894499);(115.0573631,1.404848498);(131.0522772,1.027876546);(143.0522772,0.8954037871);(144.0601018,1.180744433);(145.0679264,1.080952133);(160.0550159,0.9842299904);(161.0628405,1.192871845);(173.0628405,0.9402492345);(174.0706651,1.335648655);(175.0784897,1.334664413);(191.0734038,0.8897968915);(205.089053,1.202964086);(233.0839671,1.057975822);(234.0917917,0.8334685193);(767.2185606,0.8584779067);(768.2263852,0.8534848688);(822.2553457,1.423719307);(823.2578038,0.8713651757);(823.2631703,1.498799858);(824.2656293,0.9175419084);(825.2424352,6.484869751);(826.2448767,3.897830527);(827.2446475,1.969823313)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.015042181);(58.00492882,0.8182532596);(59.01275342,1.599938144);(115.0573631,0.7596001526);(129.036628,0.7187691796);(130.0444526,0.8151585878);(131.0522772,1.301119013);(144.0601018,1.167117385);(145.0679264,1.183650059);(159.0471913,0.9569647704);(160.0550159,1.072477391);(161.0628405,1.740923825);(201.0761518,1.408367129);(203.091801,3.67848732);(204.0932298,0.7151720035);(232.0945397,0.9702760671);(233.1023643,0.7831949034);(246.1101889,0.8817480722);(247.1180135,0.7735374157);(263.1129276,0.8090021623);(277.1285768,0.9569759283);(305.1234909,0.9418241484);(306.1313155,0.7419611664);(534.1340449,0.8549313089);(751.2236465,1.059699655);(767.2185606,0.7958843837);(809.2475211,1.392786741);(810.2499615,0.8366336934);(825.2424352,6.431549348);(826.2448767,3.86578148);(827.2446475,1.953626877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7614356956);(42.01001472,0.7647792325);(43.01783932,2.084970547);(56.99710422,0.7443208842);(58.00492882,0.8634829788);(59.01275342,1.689172625);(129.036628,1.457309706);(130.0444526,0.8176416335);(131.0522772,2.774530906);(144.0601018,1.000055318);(145.0679264,1.197310668);(160.0550159,0.8148288336);(161.0628405,1.299536148);(174.0706651,1.123681232);(191.0734038,0.7982939172);(233.1023643,3.431816306);(277.1285768,0.7670252414);(305.1234909,0.8570340654);(605.1473469,0.8945524406);(707.197434,1.168939681);(708.2052586,1.087802276);(751.2236465,0.983286375);(767.2185606,0.8398776422);(768.2263852,0.7512467213);(809.2475211,1.571107912);(810.2499615,0.9437495178);(822.2553457,0.7783847811);(823.2631703,0.730755681);(825.2424352,6.787059293);(826.2448767,4.07946619);(827.2446475,2.061615442)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7292598359);(42.01001472,0.7324620856);(43.01783932,1.996255923);(56.99710422,1.053225802);(58.00492882,0.8269949243);(59.01275342,2.491274237);(129.036628,2.141445203);(131.0522772,3.773520429);(144.0601018,0.9577961496);(145.0679264,1.146716113);(160.0550159,1.295996087);(174.0706651,1.593322911);(205.089053,1.087667439);(233.0839671,1.071010319);(234.0917917,0.8437370365);(606.1735687,0.7683921911);(677.1868707,1.449764264);(678.1946953,1.074948043);(707.197434,0.942073055);(767.2185606,0.869054545);(768.2263852,0.8639999919);(780.2447824,0.7194292892);(809.2475211,1.693985918);(810.2499615,1.017561163);(822.2553457,1.190952204);(823.2578038,0.728903704);(823.2631703,1.265222574);(824.2656293,0.7745495367);(825.2424352,6.500259674);(826.2448767,3.907080876);(827.2446475,1.974498107)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7220468085);(42.01001472,0.725217385);(43.01783932,1.97637523);(56.99710422,1.042917573);(58.00492882,0.8188152101);(59.01275342,2.466776577);(129.036628,2.120651229);(131.0522772,3.137952975);(144.0601018,0.948322695);(145.0679264,1.135374072);(160.0550159,1.283177535);(174.0706651,1.577563532);(191.0734038,0.8918500765);(205.089053,1.076909442);(233.0839671,1.060417075);(234.0917917,0.8353917279);(606.1735687,0.7607921099);(677.1868707,1.435424808);(678.1946953,1.064315852);(707.197434,0.9327551158);(767.2185606,0.8604588238);(768.2263852,0.8554542646);(809.2475211,1.677230893);(810.2499615,1.007496579);(822.2553457,1.179172629);(823.2578038,0.7216941991);(823.2631703,1.252708399);(824.2656293,0.7668885539);(825.2424352,6.435966332);(826.2448767,3.868436376);(827.2446475,1.954968567)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7229769472);(42.01001472,0.7261516081);(43.01783932,1.978938755);(56.99710422,1.044246961);(58.00492882,0.8198700056);(59.01275342,2.469935765);(129.036628,2.123333073);(130.0444526,1.094288344);(131.0522772,3.141932665);(144.0601018,0.9495443218);(145.0679264,1.136836658);(160.0550159,1.28483052);(174.0706651,1.579595746);(191.0734038,0.8929989553);(205.089053,1.078296714);(233.0839671,1.061783102);(234.0917917,0.8364678773);(606.1735687,0.7617721603);(677.1868707,1.437273918);(678.1946953,1.065686901);(707.197434,0.9339566885);(767.2185606,0.8653748989);(768.2263852,0.8448928061);(809.2475211,1.679391497);(810.2499615,1.008794433);(822.2553457,1.180691636);(823.2631703,1.254322135);(824.2656293,0.7678764577);(825.2424352,6.5082065);(826.2448767,3.911857438);(827.2446475,1.976912009)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7271832316);(43.01783932,1.334044032);(59.01275342,1.296810296);(71.01275342,1.279301751);(72.02057802,1.433181789);(73.02840262,1.946998196);(87.00766752,0.692788617);(89.02331672,0.8834259126);(129.036628,1.199399028);(130.0444526,0.6806914707);(131.0522772,3.146331456);(174.0706651,0.9003352739);(175.0784897,0.9597376457);(201.0761518,0.9922292171);(202.0839764,0.7315714558);(203.091801,2.212959823);(232.0945397,0.9997319031);(233.1023643,2.449817399);(277.1285768,0.669039955);(305.1234909,0.8367973184);(647.1763074,0.667532806);(751.2236465,1.091870231);(767.2185606,0.8200460019);(768.2263852,0.7335078817);(809.2475211,1.204811115);(810.2499615,0.7237185302);(823.2631703,0.7260815083);(825.2424352,6.626799616);(826.2448767,3.983139651);(827.2446475,2.012935475);(828.245645,0.6973057935)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.102165436);(59.01275342,1.072728379);(71.01275342,2.177872218);(72.02057802,2.621747866);(73.02840262,2.855713641);(87.00766752,1.17939734);(88.01549212,1.240871342);(89.02331672,1.377885398);(129.036628,1.805192288);(130.0444526,0.783181526);(131.0522772,4.018315514);(160.0550159,0.9292047557);(161.0628405,0.7259817283);(174.0706651,1.122935836);(175.0784897,0.8218017629);(191.0734038,0.9392406615);(204.0812284,0.7382460534);(233.0839671,0.9031920519);(234.0917917,0.7115305726);(647.1763074,0.8487804904);(663.1712215,0.8164364697);(707.197434,0.9250910086);(767.2185606,0.7328810415);(768.2263852,0.7286184941);(809.2475211,1.223948869);(810.2499615,0.7352143964);(822.2553457,0.9158927253);(823.2631703,0.9669856906);(825.2424352,5.481723911);(826.2448767,3.294874318);(827.2446475,1.665110938)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.094768517);(59.01275342,1.065571603);(71.01275342,2.163342404);(72.02057802,2.604256707);(73.02840262,2.836661565);(87.00766752,1.171528915);(88.01549212,1.23259279);(89.02331672,1.368692748);(129.036628,1.793363233);(130.0444526,0.7779564803);(131.0522772,3.992027213);(160.0550159,0.9230055067);(161.0628405,0.7209931286);(174.0706651,1.115444098);(175.0784897,0.8160236191);(191.0734038,0.9329744574);(204.0812284,0.7333207977);(233.0839671,0.8971663483);(234.0917917,0.7067835509);(647.1763074,0.8431177971);(663.1712215,0.8109895616);(707.197434,0.9189192048);(767.2185606,0.7279915787);(768.2263852,0.7237574692);(809.2475211,1.215783216);(810.2499615,0.7303093665);(822.2553457,0.9097822884);(823.2631703,0.9605343837);(825.2424352,5.445152239);(826.2448767,3.272892354);(827.2446475,1.654002044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.097255237);(59.01275342,1.067977651);(71.01275342,2.168227205);(72.02057802,2.610137087);(73.02840262,2.843066713);(87.00766752,1.174174213);(88.01549212,1.235375969);(89.02331672,1.371783239);(129.036628,1.797340365);(130.0444526,0.7797130967);(131.0522772,3.057118297);(160.0550159,0.925089642);(161.0628405,0.7226700482);(174.0706651,1.117962757);(175.0784897,0.8179657639);(191.0734038,0.9350811024);(204.0812284,0.7349766271);(205.089053,1.492189346);(233.0839671,0.8991921391);(647.1763074,0.8450215469);(663.1712215,0.8128207662);(707.197434,0.9209941132);(767.2185606,0.7328599458);(768.2263852,0.7155142781);(809.2475211,1.21852844);(810.2499615,0.7319583962);(822.2553457,0.9118365658);(823.2631703,0.9627032587);(825.2424352,5.511604126);(826.2448767,3.31283428);(827.2446475,1.674187257)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.285516134);(56.99710422,3.113000972);(58.00492882,0.7377957595);(59.01275342,2.901219625);(71.01275342,1.516144061);(72.02057802,1.840383102);(73.02840262,1.830322206);(88.01549212,1.102726386);(101.0233167,0.8228849608);(102.0311413,1.112132032);(103.0389659,0.7395497683);(119.03388,0.8476072133);(129.036628,1.318294474);(130.0444526,0.8792570646);(131.0522772,2.348849931);(160.0550159,1.082721163);(161.0628405,2.690134009);(205.089053,0.7483436666);(233.0839671,0.9075018835);(767.2185606,0.8539622823);(768.2263852,0.8489955081);(779.2369578,0.8293232394);(809.2475211,1.399689013);(810.2499615,0.8407798227);(822.2553457,1.170269769);(823.2578038,0.716245343);(823.2631703,1.243250338);(824.2656293,0.7610984764);(825.2424352,6.387374208);(826.2448767,3.839229334);(827.2446475,1.940208378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.279830544);(56.99710422,3.099664734);(58.00492882,0.7345547248);(59.01275342,2.888703534);(71.01275342,1.50948385);(72.02057802,1.832298553);(73.02840262,1.822281853);(88.01549212,1.097882262);(101.0233167,0.8191225871);(102.0311413,1.107119259);(103.0389659,0.7361684176);(119.03388,0.8438837921);(129.036628,1.312586204);(130.0444526,0.87539461);(131.0522772,2.338670139);(160.0550159,1.077964919);(161.0628405,2.678448092);(205.089053,0.7447946183);(233.0839671,0.9035153533);(767.2185606,0.8502109442);(768.2263852,0.8452659883);(779.2369578,0.8256801372);(809.2475211,1.393540373);(810.2499615,0.8370863933);(822.2553457,1.165128936);(823.2578038,0.7130989763);(823.2631703,1.237788912);(824.2656293,0.7577550761);(825.2424352,6.359315357);(826.2448767,3.822364131);(827.2446475,1.931685311)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.283827762);(56.99710422,3.10904106);(58.00492882,0.7368333323);(59.01275342,2.897503162);(71.01275342,1.514166307);(72.02057802,1.83798239);(73.02840262,1.827934618);(88.01549212,1.10128792);(101.0233167,0.8217675943);(102.0311413,1.110643376);(103.0389659,0.7385455597);(119.03388,0.8465015411);(129.036628,1.316599471);(130.0444526,0.8781101063);(131.0522772,2.345827155);(160.0550159,1.081308794);(161.0628405,2.686663982);(205.089053,0.7472895487);(233.0839671,0.9063180809);(767.2185606,0.8566174218);(768.2263852,0.836342605);(779.2369578,0.828241418);(809.2475211,1.397863171);(810.2499615,0.8396830566);(822.2553457,1.168743196);(823.2578038,0.7153110275);(823.2631703,1.241628564);(824.2656293,0.7601056516);(825.2424352,6.442344329);(826.2448767,3.872269969);(827.2446475,1.956905927)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.289054018);(56.99710422,3.475423145);(58.00492882,1.029011958);(59.01275342,5.194912064);(71.01275342,1.520288219);(72.02057802,1.84541352);(73.02840262,1.835325124);(88.01549212,1.222823265);(89.02331672,0.8152985879);(102.0311413,1.253207095);(103.0389659,0.9605894275);(119.03388,1.001329517);(131.03388,0.8197603963);(132.0417046,0.9732002089);(133.0495292,0.8517093142);(161.0444433,1.179285302);(162.0522679,0.9290309256);(749.2263945,0.9095186726);(750.2342191,0.7559971195);(767.2185606,0.9275832696);(768.2263852,0.9705091924);(779.2369578,1.183363162);(809.2475211,1.5944959);(810.2499615,0.9577984588);(822.2553457,1.612388497);(823.2578038,0.9868372084);(823.2631703,1.674711148);(824.2656293,1.025232058);(825.2424352,6.404833162);(826.2448767,3.849723306);(827.2446475,1.945511654)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.34810282);(56.99710422,3.629483339);(58.00492882,1.075814028);(59.01275342,5.425686652);(71.01275342,1.589434777);(72.02057802,1.9293476);(73.02840262,1.918800358);(88.01549212,1.278440363);(89.02331672,0.85416938);(102.0311413,1.31176481);(103.0389659,1.006150532);(119.03388,1.04687252);(131.03388,0.8570451751);(132.0417046,1.017463819);(133.0495292,0.8921676967);(161.0444433,1.232922184);(162.0522679,0.9712856047);(749.2263945,0.950885885);(767.2185606,0.9658156437);(768.2263852,1.026769745);(779.2369578,1.237185516);(809.2475211,1.667017611);(810.2499615,1.001361558);(810.2553457,0.8189815029);(822.2553457,1.685724009);(823.2578038,1.031721064);(823.2631703,1.750881252);(824.2656293,1.071862209);(825.2424352,6.762590129);(826.2448767,4.064758624);(827.2446475,2.054182768)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.291700421);(56.99710422,3.482336597);(58.00492882,1.031110076);(59.01275342,5.205267194);(71.01275342,1.523388031);(72.02057802,1.849176251);(73.02840262,1.839067285);(88.01549212,1.225316557);(89.02331672,0.8170380291);(102.0311413,1.255829495);(103.0389659,0.9626286494);(119.03388,1.003371192);(131.03388,0.8214318578);(132.0417046,0.9751845285);(133.0495292,0.8535200459);(161.0444433,1.181689821);(162.0522679,0.9309251856);(749.2263945,0.9113731479);(767.2185606,0.9256825213);(768.2263852,0.98410376);(779.2369578,1.185775997);(809.2475211,1.597747018);(810.2499615,0.9597513748);(810.2553457,0.7849498684);(822.2553457,1.615676098);(823.2578038,0.9888493334);(823.2631703,1.678125823);(824.2656293,1.027322469);(825.2424352,6.481580126);(826.2448767,3.895853247);(827.2446475,1.968824067)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9808748306);(58.00492882,0.7908925218);(59.01275342,1.54599568);(73.04679982,2.154494595);(89.04171392,1.404056344);(115.0573631,0.7349978066);(130.0444526,0.7879013297);(131.0522772,1.257612219);(144.0601018,1.128091335);(145.0679264,1.143284455);(159.0471913,0.9249657997);(160.0550159,1.036615911);(161.0628405,1.682710845);(201.0761518,1.362186345);(203.091801,3.557389469);(232.0945397,0.9378319935);(233.1023643,0.7561761533);(246.1101889,0.8522641961);(247.1180135,0.7466363094);(263.1129276,0.7819507626);(277.1285768,0.9249765845);(305.1234909,0.9103314495);(306.1313155,0.7171514823);(534.1340449,0.8263441312);(751.2236465,1.024265438);(767.2185606,0.769271616);(809.2475211,1.346214763);(810.2499615,0.8086583511);(825.2424352,6.278180463);(826.2448767,3.773596757);(827.2446475,1.907040035)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7305771775);(42.01001472,0.7337852117);(43.01783932,1.999887081);(58.00492882,0.8284888154);(59.01275342,1.620125213);(71.03115062,0.7495965015);(73.04679982,2.256911813);(89.04171392,2.123780836);(129.036628,1.399138305);(130.0444526,0.7845052711);(131.0522772,2.664093647);(144.0601018,0.9595263212);(145.0679264,1.148787551);(160.0550159,0.7818064649);(161.0628405,1.246870165);(174.0706651,1.078142078);(191.0734038,0.765941655);(233.1023643,3.29412581);(277.1285768,0.7336918787);(305.1234909,0.8223012555);(605.1473469,0.8582991327);(707.197434,1.121566349);(708.2052586,1.04371718);(751.2236465,0.9434369687);(767.2185606,0.8058401266);(809.2475211,1.507436006);(810.2499615,0.905502412);(822.2553457,0.7468393715);(825.2424352,6.576623437);(826.2448767,3.952980488);(827.2446475,1.997694119)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.900605547);(56.99710422,1.003599758);(58.00492882,0.7876309029);(59.01275342,2.373357161);(71.03115062,0.7126292573);(73.04679982,2.145609519);(89.04171392,2.019044055);(129.036628,2.04130984);(131.0522772,3.020227878);(144.0601018,0.912206138);(145.0679264,1.092133725);(160.0550159,1.234308141);(174.0706651,1.517482546);(191.0734038,0.8578842605);(205.089053,1.035895702);(233.0839671,1.020031441);(234.0917917,0.8035761095);(606.1735687,0.7318175934);(677.1868707,1.380757128);(678.1946953,1.023781734);(707.197434,0.8972314449);(767.2185606,0.8276885333);(768.2263852,0.8228745711);(809.2475211,1.613354107);(810.2499615,0.9691264041);(822.2553457,1.134264228);(823.2631703,1.204999413);(824.2656293,0.7376818563);(825.2424352,6.25228942);(826.2448767,3.758034548);(827.2446475,1.899175455)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.900605547);(56.99710422,1.003599758);(58.00492882,0.7876309029);(59.01275342,2.373357161);(71.03115062,0.7126292573);(73.04679982,2.145609519);(89.04171392,2.019044055);(129.036628,2.04130984);(131.0522772,3.020227878);(144.0601018,0.912206138);(145.0679264,1.092133725);(160.0550159,1.234308141);(174.0706651,1.517482546);(191.0734038,0.8578842605);(205.089053,1.035895702);(233.0839671,1.020031441);(234.0917917,0.8035761095);(606.1735687,0.7318175934);(677.1868707,1.380757128);(678.1946953,1.023781734);(707.197434,0.8972314449);(767.2185606,0.8276885333);(768.2263852,0.8228745711);(809.2475211,1.613354107);(810.2499615,0.9691264041);(822.2553457,1.134264228);(823.2631703,1.204999413);(824.2656293,0.7376818563);(825.2424352,6.25228942);(826.2448767,3.758034548);(827.2446475,1.899175455)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6990463947);(43.01783932,1.282074458);(59.01275342,1.24663293);(71.01275342,1.229801841);(71.03115062,0.7332955033);(72.02057802,1.377727812);(73.02840262,1.871663166);(73.04679982,2.207832187);(87.00766752,0.665982608);(89.02331672,0.8492435915);(89.04171392,1.833376223);(129.036628,1.153668501);(131.0522772,3.027032011);(174.0706651,0.8654986803);(175.0784897,0.9203348365);(201.0761518,0.9544114608);(202.0839764,0.7032648258);(203.091801,2.128530922);(232.0945397,0.9610493645);(233.1023643,2.356054219);(305.1234909,0.8044191933);(751.2236465,1.049622592);(767.2185606,0.788316034);(768.2263852,0.7051263257);(809.2475211,1.158193464);(810.2499615,0.6957157527);(823.2631703,0.6979873004);(825.2424352,6.433605791);(826.2448767,3.867017537);(827.2446475,1.954251536);(828.245645,0.6769769498)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.064862375);(59.01275342,1.036630881);(71.01275342,2.104586436);(72.02057802,2.533525591);(73.02840262,2.759618377);(73.04679982,1.835910933);(87.00766752,1.139710412);(88.01549212,1.199115804);(89.02331672,1.331519313);(89.04171392,1.524534099);(129.036628,1.745500852);(130.0444526,0.7568273304);(131.0522772,3.885654584);(160.0550159,0.8979368528);(174.0706651,1.085148849);(175.0784897,0.7926961456);(191.0734038,0.9076350487);(204.0812284,0.7134039444);(233.0839671,0.8727994811);(647.1763074,0.8202188782);(663.1712215,0.7889632394);(707.197434,0.893961534);(767.2185606,0.708219466);(768.2263852,0.7041003541);(809.2475211,1.182762775);(810.2499615,0.7104743031);(822.2553457,0.8850727746);(823.2631703,0.9344464526);(825.2424352,5.349830155);(826.2448767,3.215597551);(827.2446475,1.625047312)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.064409008);(59.01275342,1.036192082);(71.01275342,2.103695579);(72.02057802,2.532453167);(73.02840262,2.758450249);(73.04679982,1.835133805);(87.00766752,1.139227981);(88.01549212,1.198608227);(89.02331672,1.33095569);(89.04171392,1.523888774);(129.036628,1.74477482);(130.0444526,0.7565069705);(131.0522772,3.88404093);(160.0550159,0.8975567623);(174.0706651,1.084689513);(175.0784897,0.7923429284);(191.0734038,0.9072508529);(204.0812284,0.7131019653);(233.0839671,0.872430031);(647.1763074,0.8198716851);(663.1712215,0.7886292767);(707.197434,0.8935831262);(767.2185606,0.7079196815);(768.2263852,0.7038023132);(809.2475211,1.18226212);(810.2499615,0.7101735642);(822.2553457,0.8846981293);(823.2631703,0.9340509078);(825.2424352,5.347565608);(826.2448767,3.214236411);(827.2446475,1.624359441)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.231329222);(56.99710422,2.985754431);(59.01275342,2.781828557);(71.01275342,1.45265326);(72.02057802,1.763314306);(73.02840262,1.753674725);(73.04679982,2.121015938);(88.01549212,1.056548069);(89.04171392,1.995901203);(101.0233167,0.7870685438);(102.0311413,1.064388927);(103.0389659,0.7073605509);(119.03388,0.812112393);(129.036628,1.263850472);(130.0444526,0.8424368594);(131.0522772,2.251760846);(160.0550159,1.037380595);(161.0628405,2.578689589);(205.089053,0.714599313);(233.0839671,0.8694988843);(767.2185606,0.818201334);(768.2263852,0.8134425508);(779.2369578,0.7945940879);(809.2475211,1.341074942);(810.2499615,0.8055709096);(822.2553457,1.121262972);(823.2631703,1.19118737);(824.2656293,0.7292263389);(825.2424352,6.180623916);(826.2448767,3.714958896);(827.2446475,1.87740657)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.231329222);(56.99710422,2.985754431);(59.01275342,2.781828557);(71.01275342,1.45265326);(72.02057802,1.763314306);(73.02840262,1.753674725);(73.04679982,2.121015938);(88.01549212,1.056548069);(89.04171392,1.995901203);(101.0233167,0.7870685438);(102.0311413,1.064388927);(103.0389659,0.7073605509);(119.03388,0.812112393);(129.036628,1.263850472);(130.0444526,0.8424368594);(131.0522772,2.251760846);(160.0550159,1.037380595);(161.0628405,2.578689589);(205.089053,0.714599313);(233.0839671,0.8694988843);(767.2185606,0.818201334);(768.2263852,0.8134425508);(779.2369578,0.7945940879);(809.2475211,1.341074942);(810.2499615,0.8055709096);(822.2553457,1.121262972);(823.2631703,1.19118737);(824.2656293,0.7292263389);(825.2424352,6.180623916);(826.2448767,3.714958896);(827.2446475,1.87740657)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.288776676);(56.99710422,3.474698569);(58.00492882,1.028792073);(59.01275342,4.031236243);(71.01275342,1.519963355);(72.02057802,1.845019181);(73.02840262,1.834932941);(88.01549212,1.222561965);(89.02331672,0.8151163094);(102.0311413,1.252932279);(103.0389659,0.9603757323);(119.03388,1.001115547);(131.03388,0.8195852251);(132.0417046,0.9729922498);(133.0495292,1.975425476);(161.0444433,1.179033305);(162.0522679,0.9288324048);(749.2263945,0.9093243213);(767.2185606,0.9273850582);(768.2263852,0.9703018083);(779.2369578,1.183110295);(809.2475211,1.594155178);(810.2499615,0.9575937908);(810.2553457,0.7831852497);(822.2553457,1.612043953);(823.2578038,0.9866263353);(823.2631703,1.674353286);(824.2656293,1.025012981);(825.2424352,6.467009109);(826.2448767,3.887095114);(827.2446475,1.964398021)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9853329533);(58.00492882,0.7944631919);(59.01275342,1.553033723);(73.04679982,2.164221567);(89.04171392,1.410395286);(115.0573631,0.7382114321);(129.036628,1.296240902);(130.0444526,0.7914584952);(131.0522772,1.263290005);(145.0679264,1.148549408);(159.0471913,0.9291417751);(160.0550159,1.041295957);(161.0628405,1.690307839);(201.0761518,1.368216454);(203.091801,3.573200162);(232.0945397,0.9420660563);(233.1023643,0.7596991358);(246.1101889,0.856111943);(247.1180135,0.7501431831);(263.1129276,0.7854810629);(277.1285768,0.9291526085);(305.1234909,0.9144413546);(306.1313155,0.7203892311);(534.1340449,0.8300748559);(751.2236465,1.028889724);(767.2185606,0.7690550331);(809.2475211,1.352292565);(810.2499615,0.8123092291);(825.2424352,6.244557127);(826.2448767,3.753386934);(827.2446475,1.896826718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7345977462);(43.01783932,2.002117025);(58.00492882,0.8294062171);(59.01275342,1.621934753);(71.03115062,0.7504265442);(73.04679982,2.259410935);(89.04171392,2.12613254);(129.036628,1.400664214);(130.0444526,0.7853739689);(131.0522772,2.666990877);(144.0601018,0.9605888232);(145.0679264,1.150059626);(160.0550159,0.7826721743);(161.0628405,1.248250848);(174.0706651,1.079335926);(191.0734038,0.766789797);(233.1023643,3.297736885);(277.1285768,0.7345634731);(305.1234909,0.8232118056);(605.1473469,0.8592495439);(707.197434,1.122808281);(708.2052586,1.044872908);(751.2236465,0.9444816546);(767.2185606,0.8028805265);(768.2263852,0.7333984007);(809.2475211,1.509105219);(810.2499615,0.9065050923);(822.2553457,0.7476663612);(825.2424352,6.519212667);(826.2448767,3.918472864);(827.2446475,1.980255207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.87968528);(56.99710422,0.992735316);(58.00492882,0.7790181126);(59.01275342,2.347548758);(73.04679982,2.122147152);(89.04171392,1.996965689);(129.036628,2.019377904);(130.0444526,1.039762931);(131.0522772,2.987690034);(144.0601018,0.9022311101);(145.0679264,1.080191179);(160.0550159,1.220810909);(174.0706651,1.500888785);(191.0734038,0.8485032456);(205.089053,1.024568121);(233.0839671,1.008877337);(234.0917917,0.7947889574);(606.1735687,0.7238151249);(677.1868707,1.365658467);(678.1946953,1.01258662);(707.197434,0.8874201662);(767.2185606,0.8222556208);(768.2263852,0.8027940949);(809.2475211,1.595711985);(810.2499615,0.9585289498);(822.2553457,1.121860982);(823.2631703,1.191822674);(824.2656293,0.7296152617);(825.2424352,6.123157317);(826.2448767,3.680417715);(827.2446475,1.8599507)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7006727992);(43.01783932,1.285077753);(59.01275342,1.249533351);(71.01275342,1.232663103);(71.03115062,0.7350015919);(72.02057802,1.38093324);(73.02840262,1.876017786);(73.04679982,2.212968939);(87.00766752,0.6675320861);(89.02331672,0.8512194454);(89.04171392,1.837641765);(129.036628,1.580646967);(131.0522772,2.846396562);(174.0706651,0.8675123534);(175.0784897,0.7896682369);(201.0761518,0.9565986348);(202.0839764,0.7049010449);(203.091801,2.133413656);(232.0945397,0.9632853462);(233.1023643,2.361476158);(305.1234909,0.8062907586);(751.2236465,1.052064649);(767.2185606,0.7863773872);(768.2263852,0.7183234604);(809.2475211,1.160888122);(810.2499615,0.6973344081);(823.2631703,0.6996112407);(825.2424352,6.385210818);(826.2448767,3.837928995);(827.2446475,1.939551234);(828.245645,0.6718845829)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.054430359);(59.01275342,1.026533553);(71.01275342,2.084086661);(72.02057802,2.508847723);(73.02840262,2.732738247);(73.04679982,1.818028198);(87.00766752,1.128609035);(88.01549212,1.187435788);(89.02331672,1.318549617);(89.04171392,1.509684337);(129.036628,1.728791302);(130.0444526,0.7494554354);(131.0522772,2.940407546);(160.0550159,0.889190477);(174.0706651,1.07457893);(175.0784897,0.7845717501);(191.0734038,0.8987942074);(204.0812284,0.7064550159);(205.089053,1.434283226);(233.0839671,0.8642979565);(647.1763074,0.8122295162);(663.1712215,0.7812783238);(707.197434,0.8852538799);(767.2185606,0.7044204748);(809.2475211,1.171242045);(810.2499615,0.7035539109);(822.2553457,0.8764517017);(823.2631703,0.9253444542);(825.2424352,5.245664822);(826.2448767,3.152987379);(827.2446475,1.593406384)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.220059244);(56.99710422,2.959248532);(59.01275342,2.756967452);(71.01275342,1.439443946);(72.02057802,1.747280079);(73.02840262,1.737728153);(73.04679982,2.101729047);(88.01549212,1.046940632);(89.04171392,1.977752009);(101.0233167,0.7796309132);(102.0311413,1.05446802);(103.0389659,0.7006761439);(119.03388,0.8047276663);(129.036628,1.252515492);(130.0444526,0.8347763852);(131.0522772,2.231548248);(160.0550159,1.027947452);(161.0628405,2.555491007);(205.089053,0.7076036086);(233.0839671,0.8615923288);(767.2185606,0.8143443399);(768.2263852,0.7950700619);(779.2369578,0.7873686592);(809.2475211,1.328880235);(810.2499615,0.7982456661);(822.2553457,1.111067067);(823.2631703,1.180355627);(824.2656293,0.7225953143);(825.2424352,6.064243743);(826.2448767,3.645006807);(827.2446475,1.842055301)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9853329533);(58.00492882,0.7944631919);(59.01275342,1.553033723);(73.04679982,2.164221567);(89.04171392,1.410395286);(115.0573631,0.7382114321);(129.036628,1.296240902);(130.0444526,0.7914584952);(131.0522772,1.263290005);(145.0679264,1.148549408);(159.0471913,0.9291417751);(160.0550159,1.041295957);(161.0628405,1.690307839);(201.0761518,1.368216454);(203.091801,3.573200162);(232.0945397,0.9420660563);(233.1023643,0.7596991358);(246.1101889,0.856111943);(247.1180135,0.7501431831);(263.1129276,0.7854810629);(277.1285768,0.9291526085);(305.1234909,0.9144413546);(306.1313155,0.7203892311);(534.1340449,0.8300748559);(751.2236465,1.028889724);(767.2185606,0.7690550331);(809.2475211,1.352292565);(810.2499615,0.8123092291);(825.2424352,6.244557127);(826.2448767,3.753386934);(827.2446475,1.896826718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7345977462);(43.01783932,2.002117025);(58.00492882,0.8294062171);(59.01275342,1.621934753);(71.03115062,0.7504265442);(73.04679982,2.259410935);(89.04171392,2.12613254);(129.036628,1.400664214);(130.0444526,0.7853739689);(131.0522772,2.666990877);(144.0601018,0.9605888232);(145.0679264,1.150059626);(160.0550159,0.7826721743);(161.0628405,1.248250848);(174.0706651,1.079335926);(191.0734038,0.766789797);(233.1023643,3.297736885);(277.1285768,0.7345634731);(305.1234909,0.8232118056);(605.1473469,0.8592495439);(707.197434,1.122808281);(708.2052586,1.044872908);(751.2236465,0.9444816546);(767.2185606,0.8028805265);(768.2263852,0.7333984007);(809.2475211,1.509105219);(810.2499615,0.9065050923);(822.2553457,0.7476663612);(825.2424352,6.519212667);(826.2448767,3.918472864);(827.2446475,1.980255207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7006727992);(43.01783932,1.285077753);(59.01275342,1.249533351);(71.01275342,1.232663103);(71.03115062,0.7350015919);(72.02057802,1.38093324);(73.02840262,1.876017786);(73.04679982,2.212968939);(87.00766752,0.6675320861);(89.02331672,0.8512194454);(89.04171392,1.837641765);(129.036628,1.580646967);(131.0522772,2.846396562);(174.0706651,0.8675123534);(175.0784897,0.7896682369);(201.0761518,0.9565986348);(202.0839764,0.7049010449);(203.091801,2.133413656);(232.0945397,0.9632853462);(233.1023643,2.361476158);(305.1234909,0.8062907586);(751.2236465,1.052064649);(767.2185606,0.7863773872);(768.2263852,0.7183234604);(809.2475211,1.160888122);(810.2499615,0.6973344081);(823.2631703,0.6996112407);(825.2424352,6.385210818);(826.2448767,3.837928995);(827.2446475,1.939551234);(828.245645,0.6718845829)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.377920434);(59.01275342,1.230453613);(71.03115062,1.002613931);(73.04679982,3.018705691);(89.04171392,1.96725157);(145.0679264,0.9374066657);(161.0628405,1.33938185);(203.091801,3.353928179);(204.0932298,0.6520711712);(245.1023643,0.6743601967);(246.1101889,0.6174421183);(247.1180135,0.8352633442);(305.1418881,3.589689086);(306.1433182,1.047131025);(349.1681006,0.7276233896);(377.1630147,0.9838941836);(378.1708393,0.6155724522);(462.0945211,0.9137714203);(635.1579102,0.6583742553);(678.1946953,0.602558218);(750.2158219,0.8073425495);(751.2236465,2.037812563);(752.2263176,1.073454851);(767.2185606,0.9860440762);(768.2263852,0.7862418414);(809.2475211,1.711208029);(810.2499615,1.02790632);(825.2424352,8.710050959);(826.2448767,5.235309855);(827.2446475,2.645737246);(828.245645,0.9165161687)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.519701287);(55.05422362,1.028749801);(57.06987282,0.7643639104);(58.00492882,0.7362166339);(59.01275342,2.384372079);(87.00766752,0.7935331207);(87.02606472,1.849489491);(88.01549212,0.8159537244);(89.02331672,2.76359571);(101.0417139,0.7579908041);(129.036628,2.049366962);(145.0315421,1.960951361);(159.0471913,2.206121789);(175.0421054,0.822842236);(189.0577546,0.7268462943);(219.0683179,1.42258521);(233.1203514,0.7525631165);(247.1360006,1.017462236);(275.1309147,0.8949112091);(462.0945211,0.8407876537);(519.0921739,1.509369625);(549.1027372,1.357617062);(593.1289497,0.7824900596);(681.1633876,1.125533248);(682.1712122,1.327414757);(683.1790368,1.207998742);(720.2232457,1.517337693);(721.2310703,1.597357739);(722.2340693,0.7600769125);(723.2103352,1.588279412);(724.2133245,0.7380969658)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.100958394);(43.01783932,1.119740982);(55.05422362,1.020759121);(56.99710422,3.031350096);(58.00492882,0.8946627704);(59.01275342,2.631769922);(71.01275342,1.321797341);(72.02057802,1.016111903);(73.02840262,3.20717848);(88.01549212,1.063169812);(89.02331672,3.146442485);(102.0311413,1.085823763);(103.0389659,3.326538456);(119.03388,2.117508966);(132.0417046,0.8461378784);(133.0495292,3.602782243);(161.0444433,1.025316224);(162.0522679,0.8077353962);(519.1105711,1.409816688);(647.1942945,0.9637188694);(648.2021191,0.8010496633);(677.2048578,1.254147602);(681.1633876,1.011319134);(682.1712122,1.317104236);(683.1790368,1.19861577);(707.2154211,1.690251405);(720.2232457,1.709409216);(721.2262437,0.8131383503);(721.2310703,1.775484708);(722.2340693,0.8448357571);(723.2103352,1.575942659)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.127898038);(55.05422362,1.028149938);(56.99710422,3.052824609);(58.00492882,0.9011405852);(59.01275342,2.825973905);(71.01275342,1.331367828);(72.02057802,1.616091053);(73.02840262,3.457773954);(88.01549212,1.070867703);(89.02331672,3.36976918);(102.0311413,1.093869888);(103.0389659,3.552174515);(119.03388,2.308776267);(132.0417046,0.8522643482);(133.0495292,3.89482187);(161.0444433,1.032740036);(162.0522679,0.8135838125);(519.1105711,1.534164486);(647.1942945,0.9706966856);(648.2021191,0.8068496715);(677.2048578,1.26322827);(681.1633876,1.125722417);(682.1712122,1.326640743);(683.1790368,1.207294359);(707.2154211,1.702489687);(708.2232457,0.8364096646);(720.2232457,1.721786211);(721.2262437,0.8190258868);(721.2310703,1.788340123);(722.2340693,0.8509527989);(723.2103352,1.655224355)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,2.142771071);(55.05422362,1.031125459);(56.99710422,3.061468371);(58.00492882,0.903748535);(59.01275342,2.593421053);(71.01275342,1.335220879);(72.02057802,1.620768109);(73.02840262,3.155269078);(88.01549212,1.073966853);(89.02331672,3.103884506);(102.0311413,1.097109941);(103.0389659,3.2854359);(119.03388,2.073645166);(132.0417046,0.8547308475);(133.0495292,3.54055622);(161.0444433,1.035728842);(162.0522679,0.8159383681);(519.1105711,1.381504801);(577.1160485,1.037488201);(647.1942945,0.9735059345);(648.2021191,0.8091847382);(677.2048578,1.266884121);(681.1633876,0.9850477004);(682.1712122,1.330480113);(683.1790368,1.210788335);(707.2154211,1.707416785);(720.2232457,1.726769153);(721.2262437,0.8213961921);(721.2310703,1.793515676);(722.2340693,0.8534155024);(723.2103352,1.591947174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,2.142771071);(55.05422362,1.031125459);(56.99710422,3.061468371);(58.00492882,0.903748535);(59.01275342,2.593421053);(71.01275342,1.335220879);(72.02057802,1.620768109);(73.02840262,3.155269078);(88.01549212,1.073966853);(89.02331672,3.103884506);(102.0311413,1.097109941);(103.0389659,3.2854359);(119.03388,2.073645166);(132.0417046,0.8547308475);(133.0495292,3.54055622);(161.0444433,1.035728842);(162.0522679,0.8159383681);(519.1105711,1.381504801);(577.1160485,1.037488201);(647.1942945,0.9735059345);(648.2021191,0.8091847382);(677.2048578,1.266884121);(681.1633876,0.9850477004);(682.1712122,1.330480113);(683.1790368,1.210788335);(707.2154211,1.707416785);(720.2232457,1.726769153);(721.2262437,0.8213961921);(721.2310703,1.793515676);(722.2340693,0.8534155024);(723.2103352,1.591947174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.993922995);(55.05422362,0.9814261111);(56.99710422,2.406133544);(59.01275342,2.209262471);(71.01275342,1.635923687);(72.02057802,1.542648498);(73.01041552,0.7768670311);(73.02840262,2.911850692);(75.02606472,1.199980683);(88.01549212,0.9243288542);(89.02331672,1.852888674);(102.0311413,0.928224974);(103.0389659,2.376528026);(115.0209788,1.282654364);(119.03388,1.580403625);(145.0315421,1.692843575);(171.0835756,0.8806535221);(173.0992248,1.662292393);(203.1097881,1.951351781);(219.0683179,0.9567070326);(577.1160485,0.8660016233);(607.1445989,0.9386597658);(621.142261,0.8719265823);(677.2048578,0.8473722582);(681.1633876,0.8835536746);(682.1712122,1.266352131);(683.1790368,1.152429392);(707.2154211,1.430471642);(720.2232457,1.196140337);(721.2310703,1.270736226);(723.2103352,1.515216708)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9435217553);(55.05422362,0.8609428211);(59.01275342,2.079443379);(71.01275342,2.595506023);(72.02057802,2.24631972);(73.02840262,4.866569946);(75.02606472,0.9235487774);(87.00766752,1.010510406);(88.01549212,1.063181476);(89.02331672,2.059235428);(115.0209788,1.374757422);(145.0315421,1.75831695);(159.0471913,1.216788109);(161.0628405,0.8486675922);(171.0835756,0.8844719438);(173.0992248,1.684505);(189.0577546,1.35113887);(219.0683179,1.106068002);(247.1360006,1.242731647);(503.0972598,0.9157702612);(519.0921739,1.436441029);(563.1183864,0.9981987364);(607.1266118,1.08833752);(607.1445989,1.035692582);(681.1633876,0.8561123973);(682.1712122,1.11089033);(683.1790368,1.010953144);(707.2154211,1.278594633);(720.2232457,0.9568914237);(721.2310703,1.010273067);(723.2103352,1.329203424)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.3082970833);(45.03403978,0.6679623386);(47.04968984,0.3261373663);(55.01838972,0.3248683349);(73.0289544,1.712078449);(75.04460446,0.478458511);(85.0289544,0.7712045626);(103.0395191,2.104470445);(105.0551691,0.5750107199);(115.0395191,0.2471195909);(133.0500838,0.8968864449);(135.0657338,0.3878921829);(145.0500838,0.9969344161);(147.0657338,0.2899698933);(163.0606485,6.908252223);(165.0762985,0.3705736166);(181.0712131,1.642131573);(469.2801433,0.6510605998);(471.2957933,0.6457994954);(485.2750579,0.9907627806);(487.290708,0.9907627806);(531.3169227,0.2122652279);(587.3067519,0.3084235345);(589.322402,0.33541048);(591.3380521,0.3084235345);(613.322402,0.2801403268);(617.3173166,0.3021969844);(619.3329667,0.2395408337);(626.1635556,63.7707351);(631.3329667,11.05505901);(633.3122312,0.9011715634)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.364044739);(45.03403978,2.025066546);(47.04968984,0.5328664481);(55.01838972,1.050558842);(57.03403978,1.03022218);(59.04968984,0.5149110508);(73.0289544,1.284411399);(75.04460446,1.422412147);(103.0395191,0.6467164493);(145.0500838,6.075345149);(147.0657338,2.958339551);(163.0606485,10.65656018);(165.0762985,2.047384275);(455.2644932,0.541420421);(457.2801433,0.541420421);(459.2957933,0.541420421);(485.2750579,0.4815483557);(487.290708,0.4815483557);(599.3067519,1.111077937);(599.3067519,3.524839816);(601.322402,3.709392235);(601.322402,0.808163361);(613.322402,9.948709301);(613.322402,1.879027663);(615.3016666,0.7355670776);(617.3173166,2.862713756);(617.3173166,1.783501967);(619.3329667,4.349270641);(626.1635556,7.35800179);(631.3329667,26.34054759);(633.3122312,1.392989932)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.4264008);(43.01838972,5.481362556);(45.03403978,5.72519092);(55.01838972,2.895637249);(57.03403978,1.673077185);(59.01330434,3.154424262);(61.0289544,1.847986643);(73.0289544,4.306336807);(75.04460446,1.498172873);(87.00821896,2.971391731);(89.02386902,2.861046037);(91.03951908,1.771777952);(101.023869,2.840555034);(103.0395191,4.910968763);(105.0551691,2.472003528);(145.0500838,5.95830637);(147.0657338,6.365647764);(163.0606485,12.4144701);(267.1596342,2.754586791);(269.1752843,2.754586791);(271.1909343,2.754586791);(467.2644932,1.578245013);(469.2801433,3.567671498);(471.2957933,2.152748583);(485.2750579,2.494424923);(487.290708,2.494424923);(573.2911019,1.369123589);(575.3067519,1.369123589);(577.322402,1.369123589);(613.322402,2.132480853);(631.3329667,2.634116487)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.3388314845);(31.01838972,0.366951102);(41.00273965,0.4251924967);(43.01838972,0.9322931274);(45.03403978,0.5822108414);(56.99765427,2.052866987);(59.01330434,1.454817395);(71.01330434,0.4096424805);(73.0289544,1.748794707);(85.0289544,0.490950471);(87.00821896,1.807569536);(89.02386902,3.612420773);(91.03951908,0.3945912812);(101.023869,0.5641270018);(103.0395191,3.901630879);(105.0551691,0.3658460372);(119.0344337,0.6273345154);(133.0500838,2.961105741);(135.0657338,0.6205506231);(149.0449984,1.393287269);(151.0606485,0.3299497243);(161.0449984,3.599500479);(177.039913,0.5060023323);(179.0555631,7.536845022);(555.2805372,0.2947082672);(557.2961873,0.2947082672);(615.3016666,0.2949021018);(617.3173166,0.2949021018);(624.1479056,55.09049985);(629.3173166,5.869597743);(631.2965812,0.8373693606)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.9760305416);(41.00273965,1.75185533);(43.01838972,4.394482688);(45.03403978,2.485635204);(55.01838972,0.6725135846);(56.99765427,0.628886169);(59.01330434,4.061079876);(71.01330434,1.544115987);(73.0289544,7.019727209);(75.04460446,0.9412494949);(85.0289544,0.9041936459);(87.00821896,0.6477419432);(89.02386902,1.539948491);(101.023869,1.709478325);(103.0395191,2.403189649);(105.0551691,0.6005636508);(117.0551691,0.7494098157);(131.0344337,1.97730359);(133.0500838,4.135749816);(149.0449984,1.154179026);(161.0449984,10.37337843);(177.039913,0.6053306968);(179.0555631,9.394627932);(601.2860165,0.8408158483);(615.3016666,1.810995457);(617.3173166,1.810995457);(624.1479056,24.09378615);(629.3173166,1.41677724);(629.3173166,6.204148022);(631.2965812,0.6666789882);(631.2965812,2.485131739)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.565615005);(41.00273965,6.535337545);(43.01838972,16.55337027);(45.03403978,6.095701353);(55.01838972,1.821896878);(56.99765427,3.721321359);(59.01330434,9.802587628);(61.0289544,1.814498446);(71.01330434,4.590548659);(73.0289544,7.69681502);(75.04460446,0.9538074115);(85.0289544,0.9206242497);(87.00821896,1.293164959);(89.02386902,5.171005045);(101.023869,1.734775886);(103.0395191,3.146672061);(131.0344337,4.266852646);(133.0500838,1.112421174);(143.0344337,0.9106891069);(147.0293483,2.28409184);(149.0449984,1.106028585);(161.0449984,5.048150039);(179.0555631,1.626994949);(453.2488431,1.901588824);(455.2644932,1.901588824);(457.2801433,1.901588824);(483.2594078,0.9890910288);(485.2750579,0.9890910288);(573.2911019,0.8000414899);(575.3067519,0.8000414899);(601.2860165,0.9439983755)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.04954,10.52);(145.04954,10.52);(145.04954,10.52);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(447.10744,11.65);(461.08671,5.16);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(463.10236,61.24);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(465.11801,100.0);(535.12349,7.66);(535.12349,7.66);(535.12349,7.66);(589.13405,13.43);(589.13405,13.43);(589.13405,13.43);(589.13405,13.43);(589.13405,13.43);(589.13405,13.43);(589.13405,13.43);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(597.16027,6.13);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(607.14462,28.46);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58);(625.15518,39.58)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,5.22);(45.03349,6.15);(145.04954,4.56);(145.04954,4.56);(145.04954,4.56);(163.0601,5.18);(163.0601,5.18);(163.0601,5.18);(163.0601,5.18);(163.0601,5.18);(163.0601,5.18);(163.0601,5.18);(431.07614,8.07);(433.09179,9.05);(433.09179,9.05);(433.09179,9.05);(433.09179,9.05);(435.10744,19.74);(435.10744,19.74);(435.10744,19.74);(435.10744,19.74);(437.12309,4.11);(437.12309,4.11);(437.12309,4.11);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(445.09179,6.66);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(447.10744,10.7);(449.08671,11.04);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(465.11801,45.34);(553.13405,11.52);(553.13405,11.52);(553.13405,11.52);(553.13405,11.52);(553.13405,11.52);(565.13405,7.09);(565.13405,7.09);(565.13405,7.09);(565.13405,7.09);(565.13405,7.09);(565.13405,7.09);(565.13405,7.09);(569.16535,5.13);(581.12897,3.87);(581.12897,3.87);(581.12897,3.87);(581.12897,3.87);(581.12897,3.87);(593.12897,11.6);(593.12897,11.6);(593.12897,11.6);(593.12897,11.6);(593.12897,11.6);(593.12897,11.6);(593.12897,11.6);(595.14462,4.38);(595.14462,4.38);(595.14462,4.38);(595.14462,4.38);(595.14462,4.38);(595.14462,4.38);(595.14462,4.38);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(597.16027,13.58);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(607.14462,12.96);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46);(625.15518,11.46)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,73.21);(55.01784,32.2);(57.03349,81.76);(61.02841,46.9);(73.02841,40.68);(73.02841,40.68);(73.02841,40.68);(75.04406,44.0);(75.04406,44.0);(75.04406,44.0);(87.04406,24.38);(87.04406,24.38);(87.04406,24.38);(89.05971,57.0);(133.04954,34.09);(133.04954,34.09);(147.06519,97.9);(147.06519,97.9);(147.06519,97.9);(147.06519,97.9);(147.06519,97.9);(163.0601,34.89);(163.0601,34.89);(163.0601,34.89);(163.0601,34.89);(163.0601,34.89);(163.0601,34.89);(163.0601,34.89);(311.05501,22.46);(433.09179,42.8);(433.09179,42.8);(433.09179,42.8);(433.09179,42.8);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(445.09179,56.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(447.10744,91.68);(449.08671,37.05);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(449.12309,50.13);(451.13874,21.65);(461.08671,31.43);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(463.10236,100.0);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(465.11801,98.4);(527.15479,23.99);(551.1184,37.57);(551.1184,37.57);(551.1184,37.57);(551.1184,37.57);(553.13405,52.91);(553.13405,52.91);(553.13405,52.91);(553.13405,52.91);(553.13405,52.91);(555.1497,62.27);(555.1497,62.27);(555.1497,62.27);(555.1497,62.27);(555.1497,62.27);(557.16535,27.68);(593.12897,44.98);(593.12897,44.98);(593.12897,44.98);(593.12897,44.98);(593.12897,44.98);(593.12897,44.98);(593.12897,44.98);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(597.16027,48.42);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(607.14462,70.07);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99);(625.15518,55.99)

Food Sources

No food source information available

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

Back

Showing entry for Pinotin A

Identification

Structure for Pinotin A

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism