PhytoHub: Showing entry for Procyanidin dimer A2

Procyanidin dimer A2

Identification

PhytoHub ID

PHUB000275

Name

Procyanidin dimer A2

Systematic Name

Not Available

Synonyms

Epicatechin-(2b,7)(4b,8)-epicatechin
Proanthocyanidin A2
Procyanidin A2

CAS Number

Not Available

Average Mass

576.51

Monoisotopic Mass

576.126776213

Chemical Formula

C₃₀H₂₄O₁₂

IUPAC Name

(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

InChI Key

NSEWTSAADLNHNH-LSBOWGMISA-N

InChI Identifier

InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.27e-01 g/l
LogS (ALOGPS): -3.66
LogP (ALOGPS): 2.43
Hydrogen Acceptors: 12
Hydrogen Donors: 9
Rotatable Bond Count: 2
Polar Surface Area: 209.75999999999996
Refractivity: 144.1963
Polarizability: 55.557618064387
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.8773309010145334
pKa (strongest acidic): 8.663185265721914
Number of Rings: 7
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 28472
PubChem: 124025
MetaboLights: MTBLC28472
Phenol-Explorer: 176
PeakForestCompound: 000241

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavan-3-ols

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-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "A-type proanthocyanidins", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Catechins", "Catechols", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Polyols", "Pyranochromenes", "Pyranoflavonoids", "Secondary alcohols"]
External Descriptor Annotations: ["Condensed tannins (Proanthocyanidins)", "hydroxyflavan", "proanthocyanidin"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "A-type proanthocyanidin", "Acetal", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "Catechin", "Catechol", "Chromane", "Ether", "Flavan", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketal", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Proanthocyanidin", "Pyranochromene", "Pyranoflavonoid", "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	(108.020578,1.047905251);(109.0284026,1.149215544);(110.0362272,1.226071909);(121.0284026,0.9676879883);(122.0362272,1.667692458);(123.0440518,1.80499949);(138.0311413,0.8015255283);(287.0550066,1.039926511);(302.0420961,0.786651675);(304.0577453,1.146994319);(324.0264469,0.7686084552);(326.0420961,0.7100293071);(424.0788719,1.421597247);(437.0866965,0.9917706112);(438.0945211,0.7163297202);(446.0632227,0.7457466071);(448.0788719,1.195095148);(449.0866965,0.835558255);(450.0945211,1.955669658);(465.0816106,0.741442506);(466.0894352,1.109588749);(467.0972598,2.193119092);(532.0999985,1.187895123);(534.1156477,0.7326997538);(546.1156477,1.440300729);(547.1234723,0.9126524105);(548.1312969,1.042813749);(558.1156477,3.800374797);(559.1190416,1.304447993);(559.1234723,3.453473554);(560.1268674,1.185895039)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9165557127);(73.04679982,5.11098347);(74.05462442,0.6530315561);(75.02606472,3.975354994);(75.06244902,1.000858453);(89.04171392,1.962086782);(91.05736312,0.919619115);(108.020578,2.394437706);(109.0284026,3.139716161);(110.0362272,1.914852537);(111.0440518,0.8174796133);(112.0518764,0.661695724);(287.0550066,0.5766044487);(300.0264469,0.5942216159);(302.0420961,0.6737192031);(304.0577453,0.9823307099);(342.0733945,0.9794596884);(520.1183957,0.7553626441);(522.1340449,1.211501259);(538.128959,0.8431411346);(539.1367836,1.667520896);(540.1396491,0.6014242219);(546.1156477,0.5993299023);(559.1234723,0.6658209066);(575.1183864,0.5822405706);(630.1551715,1.814198542);(631.1581185,0.7776709861);(631.1629961,1.738403944);(632.1659443,0.7454418137);(633.142261,2.821208196);(634.145197,1.178387945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9165557127);(73.04679982,5.11098347);(74.05462442,0.6530315561);(75.02606472,3.975354994);(75.06244902,1.000858453);(89.04171392,1.962086782);(91.05736312,0.919619115);(108.020578,2.394437706);(109.0284026,3.139716161);(110.0362272,1.914852537);(111.0440518,0.8174796133);(112.0518764,0.661695724);(287.0550066,0.5766044487);(300.0264469,0.5942216159);(302.0420961,0.6737192031);(304.0577453,0.9823307099);(342.0733945,0.9794596884);(520.1183957,0.7553626441);(522.1340449,1.211501259);(538.128959,0.8431411346);(539.1367836,1.667520896);(540.1396491,0.6014242219);(546.1156477,0.5993299023);(559.1234723,0.6658209066);(575.1183864,0.5822405706);(630.1551715,1.814198542);(631.1581185,0.7776709861);(631.1629961,1.738403944);(632.1659443,0.7454418137);(633.142261,2.821208196);(634.145197,1.178387945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.407384805);(108.020578,2.17204389);(109.0284026,2.845321529);(110.0362272,1.998133928);(111.0440518,0.9758748248);(112.0518764,0.8345233077);(179.0522772,3.486523832);(181.0679264,0.932662855);(182.075751,0.739115152);(195.0835756,1.082027756);(284.0315328,0.754542187);(286.047182,1.057414959);(288.0628312,1.078916498);(290.0784804,0.8639249058);(342.0733945,0.8884881096);(424.0788719,1.045481116);(536.1133098,0.7636252413);(537.1211344,0.7194098526);(538.128959,1.131898836);(539.1367836,1.457372104);(575.1183864,0.7707258643);(576.126211,1.005967789);(604.1395223,0.785209126);(618.1551715,0.9053858969);(620.1708207,0.6982445981);(630.1551715,2.628552052);(631.1581185,1.126750253);(631.1629961,2.213590204);(632.1659443,0.9492055643);(633.142261,2.627519883);(634.145197,1.097486446)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.259735746);(108.020578,2.07816501);(109.0284026,2.721202587);(110.0362272,1.911771688);(111.0440518,0.9336961027);(112.0518764,0.7984540028);(114.0675256,0.7134810855);(181.0679264,0.8923518168);(182.075751,0.7071695256);(193.0679264,0.8277749617);(195.0835756,1.035260951);(284.0315328,0.7219297819);(286.047182,1.011711955);(288.0628312,1.032284166);(290.0784804,0.8265848212);(342.0733945,0.8500863678);(424.0788719,1.00029391);(536.1133098,0.7306202533);(537.1211344,0.6883159178);(538.128959,1.082976531);(539.1367836,1.394382373);(575.1183864,0.7374139772);(576.126211,0.9624884054);(604.1395223,0.7512712514);(618.1551715,0.7707126606);(630.1551715,2.514942229);(631.1581185,1.078050477);(631.1629961,2.117915633);(632.1659443,0.9081795263);(633.142261,4.542549983);(634.145197,1.897373667)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.06393315);(73.04679982,4.993522648);(74.05462442,0.7513834165);(75.02606472,4.471434052);(75.06244902,1.136267708);(89.04171392,2.643263783);(90.04953852,0.8882440343);(91.05736312,1.328373306);(108.020578,1.477724182);(109.0284026,2.747986101);(110.0362272,1.541306989);(111.0440518,0.6354047113);(121.0284026,0.8590147605);(122.0362272,1.480407378);(123.0440518,3.260153435);(138.0311413,0.7115126653);(496.1183957,0.9528403477);(509.1262203,0.7815872502);(538.128959,0.7668674589);(539.1367836,1.810471664);(540.1396491,0.652982229);(558.1156477,0.7123420248);(559.1234723,1.784759996);(604.1395223,0.8591003308);(618.1551715,1.142552943);(620.1708207,0.7346191078);(630.1551715,1.536785809);(631.1581185,0.6587557578);(631.1629961,0.8394064147);(633.142261,1.820514261);(634.145197,0.7604089844)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.694741681);(108.020578,0.8414300536);(109.0284026,0.9206007997);(110.0362272,0.8590896297);(121.0284026,0.7770184899);(122.0362272,1.339096786);(123.0440518,1.449349372);(138.0311413,0.6435960383);(196.0550159,0.5888279587);(288.0628312,0.6345048894);(359.0945304,0.7430677587);(376.0972691,0.6088595623);(448.0788719,0.6407079275);(450.0945211,0.9441839842);(451.1023457,0.5812797215);(480.1234816,0.5656663629);(496.1183957,1.108846183);(509.1262203,0.706981734);(539.1367836,1.446863957);(575.1183864,0.7965892262);(576.126211,1.039725199);(604.1395223,0.9771200608);(618.1551715,0.9369480494);(620.1708207,0.6728592799);(630.1551715,2.69775324);(631.1581185,1.156413906);(631.1629961,2.287871978);(632.1659443,0.9810581959);(633.142261,4.907075928);(634.145197,2.049632185);(635.1457654,0.6970344239)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.387363667);(108.020578,2.159315096);(109.0284026,2.828487163);(110.0362272,1.726822953);(111.0440518,0.7372069298);(121.0284026,0.7473848376);(122.0362272,1.288026794);(123.0440518,1.394074606);(138.0311413,0.6190508036);(356.0710566,0.7865719831);(357.0788812,0.5972710239);(358.0867058,1.030109727);(360.102355,0.8586069441);(362.1180042,0.7767363269);(466.0894352,0.9131289644);(496.1183957,0.8290176855);(509.1262203,0.6800191183);(539.1367836,1.391683979);(575.1183864,0.7662091922);(576.126211,1.000072532);(604.1395223,0.6535026464);(618.1551715,1.006443742);(619.1629961,0.6339745263);(620.1708207,0.8610507715);(630.1551715,2.639167286);(631.1581185,1.13130056);(631.1629961,2.200617938);(632.1659443,0.9436429506);(633.142261,4.719931627);(634.145197,1.971464049);(635.1457654,0.6704511752)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.373982054);(108.020578,0.8061510617);(109.0284026,1.822526033);(110.0362272,0.8230702173);(121.0284026,0.7444401087);(122.0362272,1.282951912);(123.0440518,1.388581891);(165.036628,0.9845789795);(167.0522772,3.822938837);(180.0601018,0.9388735717);(181.0679264,1.747165295);(182.075751,0.7508197975);(183.0835756,0.6529522262);(359.0945304,0.7119128442);(376.0972691,0.7850454493);(467.0972598,1.353885602);(496.1183957,1.062355122);(509.1262203,0.6773398133);(520.1183957,0.6785056406);(522.1340449,1.088232843);(575.1183864,0.7631902945);(576.126211,0.996132203);(604.1395223,0.8165368198);(618.1551715,0.8911240978);(620.1708207,0.7571470696);(630.1551715,2.584643405);(631.1581185,1.107928454);(631.1629961,2.191947407);(632.1659443,0.9399249562);(633.142261,2.436437464);(634.145197,1.0176734)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.376406345);(108.020578,0.8067287741);(109.0284026,1.82380189);(110.0362272,0.8236600545);(121.0284026,0.7449735971);(122.0362272,1.283871314);(123.0440518,1.389576991);(165.036628,0.9852466036);(167.0522772,3.825531099);(180.0601018,0.9395839318);(181.0679264,1.74846378);(182.075751,0.7513878745);(183.0835756,0.6534201516);(359.0945304,0.7124230226);(376.0972691,0.7856080367);(467.0972598,1.354855838);(496.1183957,1.063116438);(509.1262203,0.6778252157);(520.1183957,0.6789918783);(522.1340449,1.089012704);(575.1183864,0.7637372199);(576.126211,0.9968460616);(604.1395223,0.8171219749);(618.1551715,0.8917627044);(620.1708207,0.7576896642);(630.1551715,2.586495639);(631.1581185,1.108722429);(631.1629961,2.193518224);(632.1659443,0.940598535);(633.142261,2.4382708);(634.145197,1.018439164)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.676523444);(108.020578,0.7542358789);(109.0284026,0.8243466805);(110.0362272,1.071116968);(121.0284026,0.8217938866);(122.0362272,1.532010032);(123.0440518,1.208938455);(138.0311413,0.7893234827);(284.0315328,0.9463712011);(286.047182,1.262912053);(287.0550066,0.7398804182);(288.0628312,1.433667994);(290.0784804,0.9644702446);(480.1234816,0.6141527131);(496.1183957,0.8912176819);(536.1133098,0.8093495975);(537.1211344,0.7137281368);(538.128959,1.087124801);(539.1367836,1.585724132);(540.1396491,0.5719226094);(575.1183864,0.7449157234);(576.126211,1.000592924);(604.1395223,0.6014415553);(618.1551715,0.8338820725);(630.1551715,2.472612323);(631.1581185,1.059905417);(631.1629961,2.050788565);(632.1659443,0.8793948914);(633.142261,4.398574438);(634.145197,1.83723665);(635.1457654,0.6248034154)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.146822393);(91.05736312,0.8307314752);(109.0284026,0.7177246519);(110.0362272,0.9225154804);(284.0315328,1.017244792);(285.0393574,0.5589435447);(286.047182,1.357491338);(287.0550066,0.7952899465);(288.0628312,1.541035165);(290.0784804,1.03669927);(302.0420961,0.5952467126);(324.0264469,0.5544966174);(326.0420961,0.6083118553);(608.1528336,0.7736276437);(609.1606582,0.6822255798);(610.1684828,1.039139708);(611.1763074,1.516569264);(612.1788447,0.67652015);(618.1551715,0.6493009677);(631.1629961,0.6824968529);(647.1579102,1.213205782);(648.1657348,1.358044369);(649.1686853,0.5830533934);(649.1735594,0.610823465);(702.1946953,1.580961688);(703.197344,0.8127318699);(703.2025199,1.395248209);(704.2051696,0.7174706502);(705.1817848,8.401454995);(706.1844178,4.226816751);(707.1843408,1.793826981)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.633981214);(75.02606472,3.852693757);(91.05736312,0.8895254587);(108.020578,2.316082022);(109.0284026,3.03593481);(110.0362272,2.130639298);(111.0440518,1.040589533);(112.0518764,0.8898643527);(181.0679264,0.6833847813);(284.0315328,0.8045793193);(285.0393574,0.5953410045);(286.047182,1.127536966);(287.0550066,0.6904611904);(288.0628312,1.15046437);(290.0784804,0.9212157049);(342.0733945,0.9474078067);(608.1528336,0.7240982199);(609.1606582,0.6821705119);(610.1684828,1.073305934);(611.1763074,1.381928982);(612.1788447,0.6164590202);(647.1579102,1.26730673);(648.1657348,1.383573877);(649.1735594,0.6506287991);(702.1946953,1.672225539);(703.197344,0.8596482756);(703.2025199,1.49399516);(704.2051696,0.7682487402);(705.1817848,6.918589826);(706.1844178,3.480779387);(707.1843408,1.477214733)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.461297695);(89.04171392,1.807935021);(91.05736312,0.8473690455);(108.020578,2.206318204);(109.0284026,2.890659131);(110.0362272,2.029663986);(111.0440518,0.9912738876);(112.0518764,0.8476918786);(114.0675256,0.7574789777);(115.0753502,0.5889639285);(181.0679264,0.6509977923);(284.0315328,0.7664486757);(286.047182,1.074100705);(287.0550066,0.6577388361);(288.0628312,1.095941533);(290.0784804,0.8775574266);(342.0733945,0.9025082317);(608.1528336,0.6897817386);(609.1606582,0.6498410696);(610.1684828,1.022439792);(611.1763074,1.316436568);(647.1579102,1.207246497);(648.1657348,1.318003509);(649.1735594,0.6197941825);(702.1946953,1.592975383);(703.197344,0.8189078025);(703.2025199,1.423191703);(704.2051696,0.7318398762);(705.1817848,8.569716103);(706.1844178,4.31146981);(707.1843408,1.829753057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.742342265);(89.04171392,1.95430974);(91.05736312,0.9159740586);(109.0284026,0.6724630303);(110.0362272,0.6603741621);(196.0550159,0.6255529244);(357.0788812,0.6330354152);(359.0945304,1.196417007);(360.102355,1.042390896);(372.0659707,0.5628017762);(374.0816199,0.585428243);(376.0972691,0.6468338912);(396.0659707,0.583152816);(520.1183957,0.6041193383);(522.1340449,0.8902582156);(611.1763074,1.367815666);(612.1788447,0.6101632689);(631.1629961,0.8254401098);(647.1579102,1.304988045);(648.1608595,0.5600787797);(648.1657348,1.424712207);(649.1686853,0.6116761027);(649.1735594,0.6699741935);(702.1946953,1.605494923);(703.197344,0.8253437771);(703.2025199,1.538416688);(704.2051696,0.7910913731);(705.1817848,9.263540699);(706.1844178,4.660536659);(707.1843408,1.977894216);(708.1855845,0.5712089195)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.562162772);(89.04171392,1.860474434);(91.05736312,0.8719939747);(108.020578,2.270434812);(109.0284026,2.975504338);(110.0362272,1.815686351);(111.0440518,0.7751440631);(112.0518764,0.6274278938);(354.0554074,0.7246365228);(356.0710566,1.020201915);(357.0788812,0.9532469167);(358.0867058,1.407037345);(359.0945304,1.069156124);(360.102355,1.286365821);(361.1101796,0.8147957122);(362.1180042,1.036308182);(364.1336534,0.6071600416);(538.128959,0.8518574261);(611.1763074,1.30214061);(631.1629961,0.7717652815);(647.1579102,1.242329629);(648.1657348,1.356305289);(649.1686853,0.5823067488);(649.1735594,0.6378056828);(702.1946953,1.642206464);(703.197344,0.8442162391);(703.2025199,1.4645503);(704.2051696,0.7531074753);(705.1817848,8.818755944);(706.1844178,4.43676308);(707.1843408,1.882926512)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.663575445);(75.02606472,3.882178158);(91.05736312,0.8967491595);(109.0284026,1.621902696);(110.0362272,0.6465139151);(165.036628,1.063972833);(167.0522772,4.131210548);(168.054326,0.5890514308);(180.0601018,1.024050179);(181.0679264,1.902662163);(182.075751,0.8189357665);(183.0835756,0.7088370938);(357.0788812,0.6197489669);(359.0945304,1.171306038);(360.102355,1.0205127);(374.0816199,0.5844977516);(376.0972691,0.8522359102);(539.1367836,1.304028455);(592.1579195,0.6550925053);(594.1735687,1.050678256);(647.1579102,1.277598335);(648.1657348,1.39480967);(649.1686853,0.5988379538);(649.1735594,0.6559124565);(702.1946953,1.571798032);(703.197344,0.8080210695);(703.2025199,1.506127667);(704.2051696,0.7744875712);(705.1817848,4.801158043);(706.1844178,2.41548818);(707.1843408,1.025113726)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.682777504);(91.05736312,0.9014360636);(109.0284026,1.630123464);(110.0362272,0.6498929523);(165.036628,1.06921198);(167.0522772,4.151553189);(168.054326,0.591952);(180.0601018,1.029720626);(181.0679264,1.912999985);(182.075751,0.8234704383);(183.0835756,0.7125418662);(357.0788812,0.6229881157);(359.0945304,1.177427927);(360.102355,1.025846461);(374.0816199,0.5875526582);(376.0972691,0.8566901635);(539.1367836,1.310844025);(592.1579195,0.6585163788);(594.1735687,1.056169678);(631.1629961,0.5833073539);(647.1579102,1.284275766);(648.1657348,1.402099712);(649.1686853,0.6019678102);(649.1735594,0.6593406156);(702.1946953,1.580013113);(703.197344,0.8122442318);(703.2025199,1.513999518);(704.2051696,0.778535469);(705.1817848,6.931216625);(706.1844178,3.487131997);(707.1843408,1.47991073)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.056243367);(73.04679982,5.892457601);(74.05462442,0.7563266787);(75.02606472,9.584232265);(75.06244902,1.153394265);(76.02688973,0.7135190474);(89.04171392,2.261118577);(90.04953852,0.5804602907);(91.05736312,1.059773647);(108.020578,1.642970194);(109.0284026,3.055278726);(110.0362272,1.713663127);(111.0440518,0.7064586304);(112.0518764,0.5834242187);(123.0440518,0.5712838367);(376.0972691,0.7837979949);(414.1129183,1.003728515);(594.1735687,0.8004044115);(610.1684828,0.7154308264);(611.1763074,1.672713062);(612.1788447,0.7461736955);(618.1551715,0.6172043087);(630.1551715,1.183047806);(631.1629961,2.459257422);(632.1659443,1.054549674);(647.1579102,1.236114446);(648.1657348,0.9273361447);(649.1735594,0.6301077903);(705.1817848,5.143098355);(706.1844178,2.587520172);(707.1843408,1.098122718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.011427094);(108.020578,1.829748354);(109.0284026,2.823399045);(110.0362272,1.737006618);(111.0440518,0.8169310179);(112.0518764,0.7366481214);(179.0522772,0.7180429906);(181.0679264,0.7856831676);(182.075751,0.6226369269);(194.075751,0.6734386635);(195.0835756,0.8482094513);(284.0315328,0.860519312);(286.047182,1.14834455);(287.0550066,0.6727607388);(288.0628312,1.303610036);(290.0784804,0.8769764659);(340.0577453,0.6417690541);(342.0733945,1.202078912);(496.1183957,0.9992312547);(608.1528336,0.6544359166);(610.1684828,0.8790409092);(611.1763074,1.142260197);(647.1579102,1.118739097);(648.1657348,1.320787788);(702.1946953,1.957769532);(703.197344,1.006439121);(703.2025199,1.656792393);(704.2051696,0.8519630474);(705.1817848,7.107054596);(706.1844178,3.575597016);(707.1843408,1.517454571)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.232405584);(108.020578,1.964015269);(109.0284026,3.030580039);(110.0362272,1.570639993);(111.0440518,0.6705300533);(179.0522772,0.6136369848);(180.0601018,1.124082061);(181.0679264,1.266482749);(182.075751,1.089423963);(195.0835756,0.9783959917);(356.0710566,0.8368714321);(357.0788812,0.7617861236);(358.0867058,1.235870753);(359.0945304,0.9697125473);(360.102355,1.180590508);(361.1101796,0.6284908723);(362.1180042,0.9020472162);(414.1129183,0.7144181074);(496.1183957,0.839470006);(523.1418695,0.6098950008);(611.1763074,0.9754282525);(647.1579102,1.193758885);(648.1657348,1.439373911);(649.1686853,0.6179708571);(702.1946953,2.111746503);(703.197344,1.085594734);(703.2025199,1.778367803);(704.2051696,0.9144800873);(705.1817848,7.628570191);(706.1844178,3.83797429);(707.1843408,1.628805373)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.364561516);(108.020578,2.044313444);(109.0284026,2.676469564);(110.0362272,1.634855137);(111.0440518,0.6979444731);(180.0601018,0.9139394875);(181.0679264,1.193799806);(182.075751,0.8716303121);(195.0835756,1.173288422);(356.0710566,0.9185960673);(357.0788812,0.858309376);(358.0867058,1.266905064);(359.0945304,0.9626747379);(360.102355,1.158251683);(361.1101796,0.7336470614);(362.1180042,0.9330982489);(496.1183957,0.7848655355);(538.128959,0.7670176561);(611.1763074,1.015308344);(647.1579102,1.242565358);(648.1657348,1.49822228);(690.1946953,0.8467001224);(691.2025199,0.6869958485);(692.2103445,0.8550403058);(702.1946953,2.219971104);(703.197344,1.141230227);(703.2025199,1.851075836);(704.2051696,0.9518683309);(705.1817848,7.940461992);(706.1844178,3.994888715);(707.1843408,1.695398591)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.972309682);(179.0522772,0.7456956961);(181.0679264,0.6705799214);(194.075751,0.7205427485);(195.0835756,1.202352789);(358.0867058,1.045609566);(359.0945304,0.6402907278);(360.102355,1.066867029);(362.1180042,0.8542732604);(414.1129183,0.8779498397);(496.1183957,1.031626368);(539.1367836,1.55555982);(595.1813933,0.6010345107);(608.1528336,0.6193815294);(610.1684828,0.7694433348);(647.1579102,1.467012679);(648.1608595,0.62961701);(648.1657348,1.768849475);(649.1686853,0.7594256211);(649.1735594,0.7426223479);(676.1790461,0.7754370919);(691.2025199,0.755912752);(692.2103445,0.8437186784);(702.1946953,2.595129497);(703.197344,1.334089538);(703.2025199,2.185439746);(704.2051696,1.123806407);(705.1817848,9.374765152);(706.1844178,4.716494274);(707.1843408,2.001642177);(708.1855845,0.5780672473)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.778856849);(179.0522772,0.7114368986);(181.0679264,0.6369134779);(194.075751,0.6834179886);(195.0835756,1.143797799);(356.0710566,0.9783479394);(357.0788812,0.8905691552);(358.0867058,1.444799712);(359.0945304,1.133646383);(360.102355,1.380174118);(361.1101796,0.7347398014);(362.1180042,1.054541954);(414.1129183,0.8351933838);(496.1183957,0.9813858127);(539.1367836,1.479803527);(610.1684828,0.7319711826);(647.1579102,1.395568662);(648.1608595,0.5989544475);(648.1657348,1.682705904);(649.1686853,0.722441335);(649.1735594,0.7064563869);(676.1790461,0.7376730417);(691.2025199,0.7190995438);(692.2103445,0.8026292917);(702.1946953,2.468745807);(703.197344,1.269118924);(703.2025199,2.079008087);(704.2051696,1.069076652);(705.1817848,8.918210899);(706.1844178,4.486799398);(707.1843408,1.904161522)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.65375864);(75.02606472,5.16385645);(90.04953852,0.83021892);(91.05736312,1.246385227);(108.020578,1.386518069);(109.0284026,2.578378582);(110.0362272,1.446176503);(179.0522772,0.7209606072);(180.0601018,0.7761233692);(181.0679264,0.9999092861);(182.075751,0.7924064951);(194.075751,0.6936995459);(195.0835756,1.160043627);(358.0867058,0.8022646645);(359.0945304,0.8434706861);(360.102355,0.9857786287);(414.1129183,0.8470559771);(496.1183957,0.9953248368);(610.1684828,0.8193646182);(611.1763074,1.427340716);(612.1788447,0.6367165541);(631.1629961,1.49666658);(632.1659443,0.641782857);(647.1579102,1.275611979);(648.1657348,1.417023266);(676.1790461,0.7481505137);(692.2103445,0.6651973992);(702.1946953,1.229344066);(705.1817848,6.378890214);(706.1844178,3.209253638);(707.1843408,1.361981393)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.763726999);(108.020578,1.963174472);(109.0284026,3.029282644);(110.0362272,1.805988147);(111.0440518,0.882032151);(112.0518764,0.7542733653);(266.1152748,1.196655491);(267.1230994,1.003501194);(284.0315328,0.6819834382);(286.047182,0.9557311732);(287.0550066,0.5852537908);(288.0628312,0.9751650679);(290.0784804,0.7808476289);(342.0733945,0.8030487708);(424.0788719,1.217851997);(437.0866965,0.5882033893);(608.1528336,0.613765457);(610.1684828,0.909763467);(611.1763074,1.171360804);(619.1629961,0.6305364948);(647.1579102,1.227240573);(648.1657348,1.476929518);(649.1686853,0.6340947225);(649.1735594,0.6093827376);(702.1946953,2.110842461);(703.197344,1.08512999);(703.2025199,1.777606481);(704.2051696,0.9140885973);(705.1817848,7.625304391);(706.1844178,3.836331248);(707.1843408,1.628108079)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.823288041);(108.020578,1.715434737);(109.0284026,2.647007054);(110.0362272,1.628487046);(111.0440518,0.7658932131);(112.0518764,0.6906259944);(179.0522772,0.6751637953);(181.0679264,0.7365975737);(182.075751,0.5837376548);(193.0679264,0.8488343536);(194.075751,0.6294068852);(195.0835756,0.7952175249);(284.0315328,0.8067583264);(286.047182,1.076601669);(287.0550066,0.6307299791);(288.0628312,1.222166936);(290.0784804,0.8221873188);(340.0577453,0.6016745014);(342.0733945,1.126978974);(496.1183957,0.9368042338);(610.1684828,0.8241227859);(611.1763074,1.070897436);(647.1579102,1.048845818);(648.1657348,1.238271507);(702.1946953,1.743571821);(703.197344,0.8963255702);(703.2025199,1.553284208);(704.2051696,0.7987366148);(705.1817848,6.663041017);(706.1844178,3.35221142);(707.1843408,1.422651524)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.1027627);(108.020578,1.885244027);(109.0284026,2.909031821);(110.0362272,1.507645949);(111.0440518,0.6436369398);(179.0522772,0.5902058926);(180.0601018,1.078998226);(181.0679264,1.215687614);(182.075751,1.045730169);(193.0679264,0.7509306502);(195.0835756,0.9391552234);(356.0710566,0.8033068241);(357.0788812,0.7312329805);(358.0867058,1.186303381);(359.0945304,0.930820048);(360.102355,1.133240275);(361.1101796,0.6032838345);(362.1180042,0.865868587);(414.1129183,0.6857647649);(496.1183957,0.8058011763);(611.1763074,0.9363065121);(647.1579102,1.145880504);(648.1657348,1.381644588);(649.1686853,0.5931857482);(702.1946953,2.027050167);(703.197344,1.04205452);(703.2025199,1.707042368);(704.2051696,0.8778028099);(705.1817848,7.322609253);(706.1844178,3.684043712);(707.1843408,1.563478476)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.23105544);(108.020578,1.963194919);(109.0284026,3.029314195);(110.0362272,1.569983952);(111.0440518,0.6702499794);(180.0601018,0.877674294);(181.0679264,1.146429732);(182.075751,0.8370439501);(195.0835756,1.126732241);(356.0710566,0.8821461003);(357.0788812,0.8242515898);(358.0867058,1.216634167);(359.0945304,0.9244757256);(360.102355,1.112292161);(361.1101796,0.704535886);(362.1180042,0.8960728342);(496.1183957,0.7537220069);(538.128959,0.7365823328);(611.1763074,0.9750208255);(647.1579102,1.193260263);(648.1657348,1.438772698);(690.1946953,0.8131029923);(691.2025199,0.6597357971);(692.2103445,0.8211122366);(702.1946953,2.131882469);(703.197344,1.095946118);(703.2025199,1.777624996);(704.2051696,0.9140981178);(705.1817848,7.625383811);(706.1844178,3.836371205);(707.1843408,1.628125036)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.441296662);(109.0284026,0.7632496338);(165.036628,0.9586089382);(167.0522772,0.7666020053);(180.0601018,0.9113186732);(181.0679264,1.696774918);(182.075751,0.7287840688);(183.0835756,0.6347767766);(193.0679264,0.6433703333);(195.0835756,1.200047468);(359.0945304,1.048926301);(360.102355,0.9138880682);(376.0972691,0.7631930787);(496.1183957,1.032783614);(509.1262203,0.6584855157);(539.1367836,1.347614674);(594.1735687,0.9409018836);(647.1579102,1.270904395);(648.1657348,1.532392054);(649.1686853,0.6579066247);(649.1735594,0.6433495905);(690.1946953,0.6714013625);(691.2025199,0.6738963959);(692.2103445,0.7877129077);(702.1946953,2.130554412);(703.197344,1.095263398);(703.2025199,1.893293098);(704.2051696,0.9735774764);(705.1817848,8.121559144);(706.1844178,4.085999657);(707.1843408,1.734065341)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.766770371);(179.0522772,0.7092902681);(181.0679264,0.6348131298);(193.0679264,0.9116337915);(194.075751,0.6811046737);(195.0835756,1.140139421);(356.0710566,0.7075144372);(358.0867058,0.9915065662);(359.0945304,0.6071601501);(360.102355,1.011664104);(362.1180042,0.8100705796);(414.1129183,0.8325220612);(496.1183957,0.9782469011);(539.1367836,1.475070453);(608.1528336,0.5873328569);(610.1684828,0.7296300108);(647.1579102,1.391105008);(648.1608595,0.5970387228);(648.1657348,1.677323856);(649.1686853,0.7201306439);(649.1735594,0.7041968229);(676.1790461,0.6234321446);(691.2025199,0.7167995412);(692.2103445,0.8000621236);(702.1946953,2.460849652);(703.197344,1.265059713);(703.2025199,2.072358488);(704.2051696,1.065657266);(705.1817848,8.889686465);(706.1844178,4.472448603);(707.1843408,1.89807116)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.587075038);(75.02606472,4.851053216);(89.04171392,2.321280453);(90.04953852,0.7740869863);(91.05736312,1.16656045);(108.020578,1.29771848);(109.0284026,2.413246253);(110.0362272,1.353556088);(179.0522772,0.6772880512);(180.0601018,0.7264165261);(181.0679264,0.9358700677);(182.075751,0.7416567988);(193.0679264,0.8681439258);(194.075751,0.6467978239);(195.0835756,1.0857486);(358.0867058,0.7508836014);(359.0945304,0.7894505822);(360.102355,0.9226444086);(414.1129183,0.7928062531);(496.1183957,0.9315792295);(610.1684828,0.7668883881);(611.1763074,1.33592664);(631.1629961,1.400812527);(632.1659443,0.6006798558);(647.1579102,1.193915374);(648.1657348,1.326269971);(692.2103445,0.622594813);(702.1946953,1.15061069);(705.1817848,5.961104308);(706.1844178,2.999063324);(707.1843408,1.272778316)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.795244806);(75.02606472,5.116481859);(89.04171392,2.455991996);(90.04953852,0.8216692384);(91.05736312,1.234259791);(108.020578,0.8643183519);(109.0284026,1.113538321);(110.0362272,0.8824582978);(121.0284026,0.7981546864);(122.0362272,1.375522448);(123.0440518,1.488774088);(138.0311413,0.661102922);(568.1579195,1.019098305);(581.1657441,0.6459392064);(611.1763074,1.396989521);(612.1788447,0.623177314);(630.1551715,0.7356132988);(631.1629961,1.70712772);(632.1659443,0.7320303131);(647.1579102,1.263202211);(648.1657348,1.403237782);(649.1686853,0.6024564211);(649.1735594,0.6100038534);(676.1790461,0.7803643);(690.1946953,0.8552240029);(692.2103445,0.614167736);(702.1946953,1.087620883);(703.2025199,0.6005342037);(705.1817848,6.315355764);(706.1844178,3.177289118);(707.1843408,1.348415908)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.757461082);(75.02606472,5.068422122);(89.04171392,2.431541261);(90.04953852,0.8130135635);(91.05736312,1.221972065);(108.020578,1.359360101);(109.0284026,2.527875436);(110.0362272,1.417849994);(121.0284026,0.7902086229);(122.0362272,1.361828375);(123.0440518,1.473952533);(138.0311413,0.6545212833);(432.1418788,0.6050676277);(538.128959,0.6145649002);(568.1579195,0.7842424307);(581.1657441,0.6395085307);(611.1763074,1.383081731);(612.1788447,0.6169732453);(630.1551715,0.7419518071);(631.1629961,1.676012687);(632.1659443,0.718687933);(647.1579102,1.250626347);(648.1657348,1.389267787);(676.1790461,0.614062464);(690.1946953,0.9455742577);(692.2103445,0.8089716059);(702.1946953,1.229706984);(703.197344,0.6321608321);(705.1817848,6.250997313);(706.1844178,3.144910038);(707.1843408,1.334674487)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.618523374);(75.02606472,5.117026196);(90.04953852,0.8217673767);(91.05736312,1.234399041);(108.020578,0.8644158645);(109.0284026,1.848298102);(110.0362272,0.882557857);(121.0284026,0.7982447344);(122.0362272,1.375677635);(123.0440518,1.488942052);(138.0311413,0.6611775078);(165.036628,0.6261809788);(167.0522772,0.653119008);(181.0679264,1.617447504);(182.075751,0.6277119384);(539.1367836,1.372778572);(568.1579195,1.019213279);(581.1657441,0.6460120814);(594.1735687,0.6689730238);(631.1629961,1.482273498);(632.1659443,0.635610986);(647.1579102,1.263344726);(648.1657348,1.403396095);(676.1790461,0.6756170766);(690.1946953,0.7405406348);(692.2103445,0.7214289753);(702.1946953,1.200174397);(703.197344,0.6169788866);(705.1817848,6.316085253);(706.1844178,3.177656127);(707.1843408,1.348571664)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.71485086);(75.02606472,5.014161343);(89.04171392,2.403967186);(90.04953852,0.8032624374);(91.05736312,1.208114702);(108.020578,0.8460096613);(109.0284026,1.809816643);(110.0362272,0.8637653523);(121.0284026,0.7812475281);(122.0362272,1.346385019);(123.0440518,1.457237671);(138.0311413,0.6470989051);(165.036628,0.613593196);(167.0522772,0.6399897043);(181.0679264,1.582228961);(182.075751,0.6135768296);(539.1367836,1.343547687);(568.1579195,0.9975109398);(581.1657441,0.6322563996);(594.1735687,0.6547284294);(631.1629961,1.450711112);(632.1659443,0.622076777);(647.1579102,1.23644404);(648.1657348,1.373513264);(676.1790461,0.6612310089);(690.1946953,0.7247721351);(692.2103445,0.7060674244);(702.1946953,1.174618811);(705.1817848,6.178449653);(706.1844178,3.108410924);(707.1843408,1.319184557)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.030588948);(75.02606472,4.007640843);(91.05736312,1.12527085);(108.020578,0.7879963787);(109.0284026,1.015209456);(110.0362272,0.8045345116);(121.0284026,0.8585783636);(122.0362272,1.600584633);(123.0440518,1.263051986);(138.0311413,0.8246545457);(357.0788812,0.5865069631);(358.0867058,0.9146759425);(359.0945304,0.810849558);(360.102355,1.167847644);(362.1180042,0.6754686446);(552.1630054,0.5740391371);(568.1579195,0.8330860972);(610.1684828,0.7464357583);(611.1763074,1.498041046);(612.1788447,0.6682549736);(631.1629961,1.492110598);(632.1659443,0.6398292147);(647.1579102,1.180488957);(648.1657348,1.343398932);(649.1686853,0.5767656227);(690.1946953,0.6750724536);(702.1946953,1.162036433);(703.197344,0.5973731371);(705.1817848,5.74544922);(706.1844178,2.8905661);(707.1843408,1.226732969)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.730324178);(108.020578,0.7292934064);(109.0284026,0.9395799049);(110.0362272,0.7445995062);(121.0284026,0.6734659154);(122.0362272,1.160636529);(123.0440518,1.256195849);(138.0311413,0.5578245572);(270.0522679,0.6385642196);(431.1340542,0.5755781879);(448.0788719,0.7554990518);(448.1367929,0.6284685221);(450.0945211,1.055788865);(451.1023457,0.6021236674);(568.1579195,0.859893432);(602.1238731,0.5563209294);(604.1395223,0.6944011816);(606.1551715,0.6261811589);(611.1763074,1.115172109);(647.1579102,1.216348896);(648.1657348,1.463821869);(649.1686853,0.6284671749);(649.1735594,0.6039745072);(690.1946953,0.6247819185);(702.1946953,1.977666241);(703.197344,1.01666751);(703.2025199,1.761830344);(704.2051696,0.9059761231);(705.1817848,7.557630333);(706.1844178,3.802284069);(707.1843408,1.613658731)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.564166254);(108.020578,0.6968088627);(109.0284026,0.8977286772);(110.0362272,0.7114331908);(121.0284026,0.7592230488);(122.0362272,1.415363811);(123.0440518,1.116890688);(138.0311413,0.7292249199);(180.0601018,0.6072440604);(196.0550159,0.7165636182);(354.0554074,0.5260845592);(356.0710566,0.7780369325);(358.0867058,1.038269676);(359.0945304,0.6082719314);(360.102355,1.178647702);(362.1180042,0.792907665);(523.1418695,0.5773098283);(568.1579195,0.7366807661);(611.1763074,1.065499567);(647.1579102,1.15547432);(648.1657348,1.419128728);(649.1686853,0.6092789301);(649.1735594,0.5747604852);(690.1946953,0.7314979084);(702.1946953,2.029604635);(703.197344,1.043367706);(703.2025199,1.683354035);(704.2051696,0.8656216914);(705.1817848,7.220994666);(706.1844178,3.632920872);(707.1843408,1.541782354)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.159232175);(108.020578,0.7194746286);(109.0284026,1.630660212);(110.0362272,0.7345746561);(121.0284026,0.6643987661);(122.0362272,1.145010401);(123.0440518,1.239283166);(165.036628,0.8838551457);(167.0522772,0.7068212073);(180.0601018,1.144037867);(181.0679264,1.750164596);(182.075751,0.8776102192);(184.0914002,0.6205192942);(448.1367929,0.6262179143);(522.1340449,0.7165356754);(538.128959,0.6367105838);(539.1367836,1.072064937);(568.1579195,0.8483163322);(647.1579102,1.166735231);(648.1657348,1.40679016);(649.1686853,0.6039815748);(690.1946953,0.7552920378);(691.2025199,0.6005905456);(692.2103445,0.6716495674);(702.1946953,1.955924383);(703.197344,1.005490578);(703.2025199,1.738110096);(704.2051696,0.893778593);(705.1817848,7.45587884);(706.1844178,3.751092351);(707.1843408,1.591933378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.162473233);(108.020578,0.7202127379);(109.0284026,1.632297846);(110.0362272,0.7353282565);(121.0284026,0.6650803731);(122.0362272,1.146185068);(123.0440518,1.240554547);(165.036628,0.8847176068);(167.0522772,0.7075109196);(180.0601018,1.145255332);(181.0679264,1.752014246);(182.075751,0.8785455835);(184.0914002,0.6211558852);(448.1367929,0.6268603515);(522.1340449,0.7172707696);(538.128959,0.6373637855);(539.1367836,1.073164769);(568.1579195,0.8491866203);(647.1579102,1.167932185);(648.1657348,1.408233387);(649.1686853,0.6046011997);(690.1946953,0.7560668922);(691.2025199,0.6012066917);(692.2103445,0.672338613);(702.1946953,1.957930967);(703.197344,1.006522111);(703.2025199,1.739893224);(704.2051696,0.8946955208);(705.1817848,7.463527829);(706.1844178,3.754940598);(707.1843408,1.593566543)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.310748966);(108.020578,0.7539806353);(109.0284026,1.490268545);(110.0362272,0.7698048602);(121.0284026,0.6962633342);(122.0362272,1.199925105);(123.0440518,1.298719193);(165.036628,0.9240870578);(167.0522772,0.7389947697);(180.0601018,1.103788235);(181.0679264,2.087081378);(182.075751,0.872844617);(183.0835756,0.8230803346);(428.1105804,0.6548734037);(430.1262296,0.8576373859);(432.1418788,0.7148516935);(538.128959,1.081890888);(539.1367836,1.334574244);(568.1579195,0.6910064429);(647.1579102,1.222691859);(648.1657348,1.474259823);(690.1946953,0.8331580628);(691.2025199,0.6760080874);(692.2103445,0.841364854);(702.1946953,2.184465049);(703.197344,1.122977475);(703.2025199,1.821469865);(704.2051696,0.9366442188);(705.1817848,7.813462826);(706.1844178,3.930994759);(707.1843408,1.668282511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.272767639);(108.020578,0.745330875);(109.0284026,1.473471212);(110.0362272,0.7609735624);(121.0284026,0.688275714);(122.0362272,1.186159414);(123.0440518,1.283820124);(165.036628,0.9140186909);(167.0522772,0.7309430711);(180.0601018,1.090598463);(181.0679264,2.062570683);(182.075751,0.8624098109);(183.0835756,0.8136378538);(428.1105804,0.6473606139);(430.1262296,0.8477984623);(432.1418788,0.7066508253);(538.128959,1.0694793);(539.1367836,1.319263841);(568.1579195,0.6830791304);(647.1579102,1.208664985);(648.1657348,1.45734693);(690.1946953,0.8235999692);(691.2025199,0.6682528379);(692.2103445,0.8317126109);(702.1946953,2.159404592);(703.197344,1.110094536);(703.2025199,1.800573735);(704.2051696,0.9258989189);(705.1817848,7.723825802);(706.1844178,3.885897894);(707.1843408,1.649143765)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.867607658);(108.020578,1.742363413);(109.0284026,2.688559434);(110.0362272,1.393383087);(111.0440518,0.5948563896);(121.0284026,0.711556499);(122.0362272,1.326502561);(123.0440518,1.046768574);(138.0311413,0.6834417523);(354.0554074,0.7107940626);(356.0710566,1.012500606);(357.0788812,0.7761749604);(358.0867058,1.438942681);(359.0945304,0.8983279741);(360.102355,1.176637507);(361.1101796,0.6611026184);(362.1180042,1.030762634);(414.1129183,0.6112853094);(538.128959,0.6747553931);(568.1579195,0.6927751698);(611.1763074,0.9986039584);(647.1579102,1.065310466);(648.1657348,1.257709736);(690.1946953,0.7216404704);(702.1946953,1.902179301);(703.197344,0.9778616089);(703.2025199,1.577667467);(704.2051696,0.8112750806);(705.1817848,6.767636587);(706.1844178,3.404834009);(707.1843408,1.444984126)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.853155146);(108.020578,0.6497695088);(109.0284026,1.475708953);(110.0362272,0.6634065949);(121.0284026,0.7079703114);(122.0362272,1.319817094);(123.0440518,1.041492944);(138.0311413,0.6799972609);(165.036628,0.8020330817);(167.0522772,0.6413878947);(180.0601018,0.7483912645);(181.0679264,1.397909995);(182.075751,0.5984905685);(359.0945304,1.18277315);(360.102355,1.01274269);(374.0816199,0.564063157);(376.0972691,0.8134379976);(414.1129183,0.6082044806);(539.1367836,0.9681996832);(568.1579195,0.9638073169);(594.1735687,0.7800952126);(647.1579102,1.059941387);(648.1657348,1.25137098);(690.1946953,0.5566542036);(702.1946953,1.876012843);(703.197344,0.9644101039);(703.2025199,1.569716149);(704.2051696,0.8071863195);(705.1817848,6.733528243);(706.1844178,3.387673919);(707.1843408,1.437701523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.712333946);(108.020578,0.7257762436);(109.0284026,0.9350485936);(110.0362272,0.7410085267);(121.0284026,0.6702179918);(122.0362272,1.155039128);(123.0440518,1.250137594);(181.0679264,0.6226579342);(252.0996256,1.095908016);(253.1074502,1.243389024);(254.1152748,0.9696424316);(431.1340542,0.5728023474);(448.1367929,0.6317027279);(465.0816106,0.6178179562);(467.0972598,1.427503304);(568.1579195,0.8557464246);(594.1735687,0.8713467858);(619.1629961,0.6219266261);(647.1579102,1.210482812);(648.1657348,1.456762297);(649.1686853,0.6254362667);(649.1735594,0.6010617198);(676.1790461,0.567258011);(690.1946953,0.6217687832);(702.1946953,1.975051859);(703.197344,1.015323523);(703.2025199,1.753333567);(704.2051696,0.9016068727);(705.1817848,7.521182155);(706.1844178,3.783946797);(707.1843408,1.60587654)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.851958057);(108.020578,0.6494968872);(109.0284026,1.475101761);(110.0362272,0.6631282516);(121.0284026,0.7076732706);(122.0362272,1.319263343);(123.0440518,1.041055968);(138.0311413,0.6797119566);(165.036628,0.8017116053);(167.0522772,0.6411308092);(180.0601018,0.7480624008);(181.0679264,1.397305099);(182.075751,0.5982275753);(359.0945304,1.182276898);(360.102355,1.012317777);(374.0816199,0.5638264948);(376.0972691,0.813096706);(414.1129183,0.6079492982);(539.1367836,0.9677934588);(568.1579195,0.9634029353);(594.1735687,0.7797679106);(647.1579102,1.059496671);(648.1657348,1.250845946);(690.1946953,0.55642065);(702.1946953,1.87522573);(703.197344,0.9640054694);(703.2025199,1.569057549);(704.2051696,0.8068476509);(705.1817848,6.730703079);(706.1844178,3.386252564);(707.1843408,1.437098311)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.110029821);(89.04171392,1.548453736);(91.05736312,0.7257516165);(108.020578,1.889659542);(109.0284026,2.915845197);(110.0362272,1.793881177);(111.0440518,0.8436796735);(112.0518764,0.7607680856);(284.0315328,0.8886951729);(286.047182,1.185944631);(287.0550066,0.6947888476);(288.0628312,1.346293953);(290.0784804,0.905691181);(340.0577453,0.6627824065);(341.0655699,0.5841715013);(342.0733945,1.24143841);(682.2080066,0.8102515546);(683.2158312,1.052873442);(719.197434,1.412492236);(720.2000849,0.7268674976);(720.2052586,1.519618882);(721.2079105,0.7822227707);(721.2130832,0.7095762252);(774.2342191,1.131533041);(775.2366544,0.6783433934);(775.2420437,1.088371923);(776.24448,0.6526319901);(777.2213086,9.830197675);(778.2237266,5.785283068);(779.2233974,2.87313898);(780.2243419,0.9741490595)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.957498863);(89.04171392,1.472510049);(91.05736312,0.6901572345);(108.020578,1.796981466);(109.0284026,2.772837995);(110.0362272,1.705900537);(111.0440518,0.8023015273);(112.0518764,0.7234563261);(284.0315328,0.845109248);(286.047182,1.12778015);(287.0550066,0.6607130301);(288.0628312,1.280265163);(290.0784804,0.8612716894);(340.0577453,0.6302763403);(341.0655699,0.5555208954);(342.0733945,1.180552245);(682.2080066,0.7705128855);(683.2158312,1.001235418);(719.197434,1.34321676);(720.2000849,0.6912183875);(720.2052586,1.445089396);(721.2079105,0.7438587692);(721.2130832,0.6747751629);(774.2342191,1.076037168);(775.2366544,0.6450741408);(775.2420437,1.034992881);(776.24448,0.6206237496);(777.2213086,9.348077067);(778.2237266,5.501544706);(779.2233974,2.732226299);(780.2243419,0.9263720613)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.675062399);(91.05736312,0.7362239612);(109.0284026,0.6360732705);(110.0362272,0.5307828065);(112.0518764,0.5297369739);(180.0601018,0.6261379674);(196.0550159,0.7388589147);(354.0554074,0.5424532541);(356.0710566,0.8022449214);(358.0867058,1.070574596);(359.0945304,0.6271978198);(360.102355,1.21532037);(362.1180042,0.8175783446);(595.1813933,0.5294171116);(683.2158312,0.9812355515);(684.2181457,0.5215287602);(690.1946953,0.5113331956);(703.2025199,0.5894682816);(719.197434,1.45009436);(720.2000849,0.7462175238);(720.2052586,1.612230005);(721.2079105,0.8298942822);(721.2130832,0.7202160452);(774.2342191,1.147860671);(775.2366544,0.6881316539);(775.2420437,1.104076753);(776.24448,0.662049244);(777.2213086,9.972044027);(778.2237266,5.868762702);(779.2233974,2.914597382);(780.2243419,0.9882056935)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.013258625);(91.05736312,0.703169244);(108.020578,1.830861195);(109.0284026,2.825116219);(110.0362272,1.464155528);(111.0440518,0.6250702191);(112.0518764,0.5059530347);(354.0554074,0.6105026322);(356.0710566,0.907334513);(357.0788812,0.5782859986);(358.0867058,1.258381078);(359.0945304,0.6436767487);(360.102355,1.005316478);(362.1180042,0.9038687627);(414.1129183,0.6423335934);(610.1684828,0.6305123816);(683.2158312,0.9371803924);(703.2025199,0.5529421789);(719.197434,1.368541351);(720.2000849,0.7042504036);(720.2052586,1.472334661);(721.2079105,0.7578832507);(721.2130832,0.6874971636);(774.2342191,1.194864538);(775.2366544,0.7163100288);(775.2420437,1.054506314);(776.24448,0.6323247963);(777.2213086,9.524322799);(778.2237266,5.605269116);(779.2233974,2.783738842);(780.2243419,0.9438375915)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.084215371);(91.05736312,0.7197275973);(109.0284026,1.309638781);(110.0362272,0.5188897049);(165.036628,0.8638698096);(167.0522772,0.6908388832);(180.0601018,0.8120797741);(181.0679264,1.514927913);(182.075751,0.6494224461);(183.0835756,0.5689100603);(359.0945304,0.9277352965);(360.102355,0.6713927449);(374.0816199,0.6097433087);(376.0972691,0.8793135483);(414.1129183,0.657459378);(611.1763074,0.9307095693);(666.2130925,0.7526057054);(703.2025199,0.5253590796);(719.197434,1.400768004);(720.2000849,0.7208342162);(720.2052586,1.507005458);(721.2079105,0.775730019);(721.2130832,0.7036864679);(774.2342191,1.140437315);(775.2366544,0.6836814219);(775.2420437,1.079338015);(776.24448,0.6472148921);(777.2213086,9.748603231);(778.2237266,5.73726298);(779.2233974,2.849290815);(780.2243419,0.9660632454)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.086527463);(91.05736312,0.7202671435);(109.0284026,1.310595894);(110.0362272,0.5192786923);(165.036628,0.8644864376);(167.0522772,0.6913320022);(180.0601018,0.8127191843);(181.0679264,1.516101461);(182.075751,0.6499337843);(183.0835756,0.5693365456);(359.0945304,0.9284307764);(360.102355,0.6718960567);(374.0816199,0.6102004048);(376.0972691,0.8799727286);(414.1129183,0.6579522446);(611.1763074,0.9314072788);(666.2130925,0.7531698988);(703.2025199,0.5257529168);(719.197434,1.401818094);(720.2000849,0.7213745919);(720.2052586,1.508135189);(721.2079105,0.7763115476);(721.2130832,0.7042139888);(774.2342191,1.141292248);(775.2366544,0.6841939459);(775.2420437,1.080147144);(776.24448,0.6477000789);(777.2213086,9.755911304);(778.2237266,5.741563939);(779.2233974,2.851426795);(780.2243419,0.9667874579)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.438966681);(75.02606472,4.39035411);(91.05736312,0.8892566379);(108.020578,0.4977069665);(109.0284026,0.7682884662);(110.0362272,0.6411121599);(356.0710566,0.6182747745);(358.0867058,0.8162143691);(359.0945304,0.6790368544);(360.102355,1.116960078);(362.1180042,0.7439068696);(396.0659707,0.5279234237);(398.0816199,0.5791569731);(400.0972691,0.5090675514);(682.2080066,0.7337099318);(683.2158312,1.47330531);(684.2181457,0.7830648723);(690.1946953,0.6176197221);(702.1946953,0.881993192);(703.2025199,1.971287587);(704.2051696,1.013684144);(719.197434,1.628048116);(720.2000849,0.8377923998);(720.2052586,1.691565216);(721.2079105,0.8707320272);(721.2130832,0.7811562421);(776.213484,0.4990677483);(777.2213086,9.677250469);(778.2237266,5.695270343);(779.2233974,2.828436056);(780.2243419,0.9589923575)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.281616319);(89.04171392,1.633884991);(91.05736312,0.7657927688);(108.020578,1.993915797);(109.0284026,3.076718144);(110.0362272,1.594551704);(111.0440518,0.6807383256);(180.0601018,0.8577635664);(181.0679264,1.017914402);(182.075751,0.9184464037);(196.0550159,0.7685335493);(356.0710566,0.6163876992);(358.0867058,0.8638020922);(360.102355,0.881363371);(362.1180042,0.7057347731);(414.1129183,0.7252945394);(683.2158312,0.8838452094);(703.2025199,0.6131429717);(719.197434,1.484042994);(720.2000849,0.763687467);(720.2052586,1.622999967);(721.2079105,0.8354381128);(721.2130832,0.7465226061);(774.2342191,1.198492025);(775.2366544,0.7184846733);(775.2420437,1.148419555);(776.24448,0.688638988);(777.2213086,10.37254913);(778.2237266,6.104468579);(779.2233974,3.031655741);(780.2243419,1.02789479)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.470852647);(89.04171392,1.728103927);(91.05736312,0.8099526575);(108.020578,2.10889612);(109.0284026,3.254138899);(110.0362272,1.686502462);(111.0440518,0.7199935);(180.0601018,0.6430361119);(181.0679264,0.9482183748);(182.075751,0.7007872255);(356.0710566,0.7682059029);(357.0788812,0.5833250307);(358.0867058,1.006057157);(360.102355,0.838558882);(362.1180042,0.7585999046);(610.1684828,0.7036288572);(683.2158312,0.9348126614);(703.2025199,0.6369120821);(719.197434,1.569621203);(720.2000849,0.8077259523);(720.2052586,1.716591211);(721.2079105,0.8836141411);(721.2130832,0.7895712696);(774.2342191,1.26760377);(775.2366544,0.759916513);(775.2420437,1.214643841);(776.24448,0.7283497587);(777.2213086,10.97068825);(778.2237266,6.456486337);(779.2233974,3.206477946);(780.2243419,1.087168945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.842215672);(75.02606472,0.5049513224);(89.04171392,1.913001982);(91.05736312,0.8966133431);(356.0710566,0.7216853673);(357.0788812,0.5340033887);(358.0867058,1.011365624);(359.0945304,0.6193210667);(360.102355,1.031926901);(362.1180042,0.8262956246);(414.1129183,0.8491967908);(611.1763074,1.338904487);(612.1788447,0.5972663999);(667.2209171,0.5188465967);(680.1923574,0.5347056756);(682.2080066,0.6642535261);(703.2025199,0.5154847476);(719.197434,1.737562438);(720.2000849,0.894148392);(720.2052586,1.900257466);(721.2079105,0.978156219);(721.2130832,0.8740512536);(764.2498683,0.5697025045);(774.2342191,1.403230724);(775.2366544,0.8412235935);(775.2420437,1.34460436);(776.24448,0.8062793622);(777.2213086,12.14449434);(778.2237266,7.147296506);(779.2233974,3.549554266);(780.2243419,1.20349032)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.794275638);(75.02606472,0.4990097428);(89.04171392,1.889133103);(91.05736312,0.8854261328);(356.0710566,0.7126807657);(357.0788812,0.5273405298);(358.0867058,0.9987466287);(359.0945304,0.6115936834);(360.102355,1.019051358);(362.1180042,0.8159857816);(414.1129183,0.8386012056);(611.1763074,1.322198728);(612.1788447,0.5898141967);(667.2209171,0.5123728519);(680.1923574,0.5280340542);(682.2080066,0.6559655122);(703.2025199,0.5090529492);(719.197434,1.715882551);(720.2000849,0.8829919375);(720.2052586,1.876547603);(721.2079105,0.9659515833);(721.2130832,0.8631455547);(764.2498683,0.5625942211);(774.2342191,1.385722355);(775.2366544,0.8307274914);(775.2420437,1.327827484);(776.24448,0.7962192657);(777.2213086,11.99296524);(778.2237266,7.058118368);(779.2233974,3.505265822);(780.2243419,1.188474149)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.084292534);(75.02606472,5.101136691);(89.04171392,2.033529707);(91.05736312,0.9531040148);(108.020578,1.477599951);(109.0284026,2.747755079);(110.0362272,1.541177412);(111.0440518,0.6353512932);(181.0679264,0.7322294965);(182.075751,0.6110198528);(358.0867058,0.6803707008);(359.0945304,0.6063508841);(360.102355,0.8347560851);(362.1180042,0.6119568715);(414.1129183,0.9027000066);(682.2080066,0.7793402864);(683.2158312,1.357619029);(684.2181457,0.7215773704);(702.1946953,0.9453190637);(703.2025199,1.965075645);(704.2051696,1.010489813);(719.197434,1.714706909);(720.2000849,0.8823869531);(720.2052586,1.745831726);(721.2079105,0.8986656758);(721.2130832,0.8339821575);(776.213484,0.5349001113);(777.2213086,10.38240127);(778.2237266,6.110266778);(779.2233974,3.034535295);(780.2243419,1.028871114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.954909824);(91.05736312,0.7922856976);(108.020578,2.062896168);(109.0284026,3.183158526);(110.0362272,1.897725383);(111.0440518,0.9268359845);(112.0518764,0.7925875449);(284.0315328,0.7166255682);(286.047182,1.004278633);(288.0628312,1.024699695);(290.0784804,0.8205116786);(342.0733945,0.843840553);(424.0788719,0.7640008691);(682.2080066,0.8532288864);(683.2158312,1.098570889);(690.1946953,0.758557328);(691.2025199,0.7236914007);(703.2025199,0.6931938421);(719.197434,1.567115585);(720.2000849,0.806436563);(720.2052586,1.714780833);(721.2079105,0.8826822499);(721.2130832,0.7773373501);(774.2342191,1.23995437);(775.2366544,0.7433409583);(775.2420437,1.188149621);(776.24448,0.7124627487);(777.2213086,10.73139191);(778.2237266,6.315655284);(779.2233974,3.13653717);(780.2243419,1.063455251)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.19368582);(89.04171392,1.590105247);(91.05736312,0.7452734473);(108.020578,1.940489073);(109.0284026,2.994277866);(110.0362272,1.55182589);(111.0440518,0.6624980273);(180.0601018,0.834779899);(181.0679264,0.9906395132);(182.075751,0.8938367472);(196.0550159,0.747940789);(356.0710566,0.5998716679);(358.0867058,0.8406566232);(360.102355,0.8577473497);(362.1180042,0.6868246981);(414.1129183,0.7058603629);(683.2158312,0.8601626876);(703.2025199,0.5967138825);(719.197434,1.444278248);(720.2000849,0.7432245568);(720.2052586,1.579511886);(721.2079105,0.8130526531);(721.2130832,0.7265196263);(774.2342191,1.166378581);(775.2366544,0.6992329663);(775.2420437,1.117647796);(776.24448,0.6701869924);(777.2213086,10.09461797);(778.2237266,5.940900107);(779.2233974,2.950422905);(780.2243419,1.000352478)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.42951907);(89.04171392,1.707524339);(91.05736312,0.8003071198);(108.020578,2.083781767);(109.0284026,3.215386116);(110.0362272,1.666418297);(111.0440518,0.711419265);(180.0601018,0.6353783446);(181.0679264,0.9369262629);(182.075751,0.6924417136);(356.0710566,0.7590575176);(357.0788812,0.5763783487);(358.0867058,0.9940762565);(360.102355,0.8285726795);(362.1180042,0.7495659149);(610.1684828,0.6952495049);(683.2158312,0.923680195);(703.2025199,0.6293272444);(719.197434,1.550928949);(720.2000849,0.7981069319);(720.2052586,1.696148726);(721.2079105,0.873091386);(721.2130832,0.7801684492);(774.2342191,1.252508172);(775.2366544,0.7508668441);(775.2420437,1.20017893);(776.24448,0.719676011);(777.2213086,10.84004088);(778.2237266,6.379597544);(779.2233974,3.168292746);(780.2243419,1.074222104)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.581941553);(89.04171392,1.783414018);(91.05736312,0.8358761883);(109.0284026,0.7927462734);(165.036628,0.9956554576);(167.0522772,0.796228201);(180.0601018,0.9506720013);(181.0679264,1.768728258);(182.075751,0.7602550344);(183.0835756,0.6607199369);(184.0914002,0.5348071374);(359.0945304,0.7203819677);(374.0816199,0.5448209764);(376.0972691,0.7943845796);(611.1763074,1.24820625);(612.1788447,0.5568071963);(664.1974433,0.5449711529);(666.2130925,0.8740601176);(719.197434,1.61985886);(720.2000849,0.8335782146);(720.2052586,1.771532824);(721.2079105,0.9118952983);(721.2130832,0.814842469);(774.2342191,1.308174987);(775.2366544,0.7842385754);(775.2420437,1.253520011);(776.24448,0.7516614884);(777.2213086,11.32181862);(778.2237266,6.663134121);(779.2233974,3.309105215);(780.2243419,1.121965124)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.694980667);(89.04171392,1.839695098);(91.05736312,0.8622548162);(181.0679264,0.5109910595);(356.0710566,0.6940301397);(357.0788812,0.513540198);(358.0867058,0.9726097512);(359.0945304,0.5955884737);(360.102355,0.9923831125);(362.1180042,0.7946316965);(414.1129183,0.8166552823);(611.1763074,1.287597213);(612.1788447,0.5743789492);(667.2209171,0.4989642195);(680.1923574,0.5142155731);(682.2080066,0.6387991061);(703.2025199,0.4957311976);(719.197434,1.670978457);(720.2000849,0.8598843229);(720.2052586,1.827438957);(721.2079105,0.9406729415);(721.2130832,0.8405573136);(764.2498683,0.5478713116);(774.2342191,1.349458447);(775.2366544,0.8089876206);(775.2420437,1.293078666);(776.24448,0.775382464);(777.2213086,11.67911321);(778.2237266,6.873409684);(779.2233974,3.413534144);(780.2243419,1.157372163)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.990548575);(75.02606472,4.991002805);(89.04171392,1.986855498);(91.05736312,0.9312280734);(108.020578,1.443685615);(109.0284026,2.684687745);(110.0362272,1.505803826);(111.0440518,0.6207685117);(181.0679264,0.7154231361);(182.075751,0.5969955341);(358.0867058,0.6647546197);(359.0945304,0.592433729);(360.102355,0.8155965024);(362.1180042,0.597911046);(414.1129183,0.8819809538);(682.2080066,0.7614526244);(683.2158312,1.326458532);(684.2181457,0.705015501);(702.1946953,0.9236218049);(703.2025199,1.919972615);(704.2051696,0.9872967345);(719.197434,1.67535042);(720.2000849,0.8621341318);(720.2052586,1.70576085);(721.2079105,0.8780392202);(721.2130832,0.8148403382);(776.213484,0.5226229167);(777.2213086,10.14065841);(778.2237266,5.9679959);(779.2233974,2.96387946);(780.2243419,1.004914976)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.021254829);(91.05736312,0.8055765692);(109.0284026,0.6959916411);(110.0362272,0.5807827709);(342.0917917,0.6126884987);(360.102355,0.5275494886);(431.1340542,0.6204679425);(448.1367929,0.6774832317);(520.1183957,0.7228296331);(522.1340449,1.010126634);(523.1418695,0.5760800054);(676.1790461,0.8085334987);(678.1946953,0.5999031994);(683.2158312,1.073668355);(684.2181457,0.5706569896);(690.1946953,0.7422696088);(691.2025199,0.5213374946);(703.2025199,0.5880238114);(719.197434,1.593404501);(720.2000849,0.8199648204);(720.2052586,1.743546885);(721.2079105,0.8974895555);(721.2130832,0.7903774579);(774.2342191,1.255989631);(775.2366544,0.7529539462);(775.2420437,1.208081249);(776.24448,0.7244145622);(777.2213086,10.91141478);(778.2237266,6.421602626);(779.2233974,3.189153685);(780.2243419,1.081295087)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.298983662);(89.04171392,1.642532023);(91.05736312,0.7698455845);(109.0284026,1.398402089);(110.0362272,0.5550224136);(165.036628,0.920969417);(167.0522772,0.7365015845);(180.0601018,1.196607306);(181.0679264,1.830010665);(182.075751,0.9180010292);(183.0835756,0.6085259194);(186.1070494,0.6028898091);(431.1340542,0.5929473672);(448.1367929,0.653919229);(594.1735687,0.6654559701);(610.1684828,0.5912501556);(611.1763074,0.9955192146);(703.2025199,0.6163879168);(719.197434,1.491897015);(720.2000849,0.7677291408);(720.2052586,1.631589392);(721.2079105,0.8398595135);(721.2130832,0.750473438);(774.2342191,1.204834821);(775.2366544,0.7222871197);(775.2420437,1.154497351);(776.24448,0.6922834816);(777.2213086,10.42744391);(778.2237266,6.136775343);(779.2233974,3.047700215);(780.2243419,1.033334732)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.32278239);(89.04171392,1.65438118);(91.05736312,0.7753992178);(109.0284026,1.4082205);(110.0362272,0.5590263216);(165.036628,0.9272746418);(167.0522772,0.7415438888);(180.0601018,1.20557444);(181.0679264,1.843626352);(182.075751,0.924891238);(183.0835756,0.6129157995);(186.1070494,0.6072390306);(431.1340542,0.5972248643);(448.1367929,0.6586365745);(594.1735687,0.6702565411);(610.1684828,0.5955154091);(611.1763074,1.002700848);(703.2025199,0.620834513);(719.197434,1.502659497);(720.2000849,0.7732675061);(720.2052586,1.643359609);(721.2079105,0.8459182243);(721.2130832,0.7558873215);(774.2342191,1.213526448);(775.2366544,0.7274976683);(775.2420437,1.162825846);(776.24448,0.6972775852);(777.2213086,10.50266705);(778.2237266,6.181045779);(779.2233974,3.069686195);(780.2243419,1.040789165)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.341016699);(75.02606472,5.401281405);(88.03388932,0.5492626209);(89.04171392,2.161350183);(90.04953852,0.5532112748);(91.05736312,1.013012758);(108.020578,0.5669718788);(109.0284026,0.8752096806);(110.0362272,0.7303344946);(123.0440518,0.5460768124);(431.1340542,0.5712805363);(468.1054945,0.5765586642);(470.1211437,0.5326157529);(472.1367929,0.5248140631);(594.1735687,0.554804824);(683.2158312,1.427059809);(684.2181457,0.7584852913);(702.1946953,1.151148518);(703.197344,0.5917759389);(703.2025199,2.317270953);(704.2051696,1.191597227);(719.197434,1.822487313);(720.2000849,0.9378506721);(720.2052586,1.855568525);(721.2079105,0.9551526176);(721.2130832,0.8864033224);(776.213484,0.568522038);(777.2213086,11.0451559);(778.2237266,6.500312153);(779.2233974,3.228243115);(780.2243419,1.094548511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.474408218);(89.04171392,1.729874211);(91.05736312,0.81078238);(109.0284026,1.243661578);(110.0362272,0.5845359154);(165.036628,0.9673441903);(167.0522772,0.7735876086);(180.0601018,1.160747618);(181.0679264,2.192831566);(182.075751,0.9179078913);(183.0835756,0.8637674158);(428.1105804,0.6872455625);(430.1262296,0.9000327154);(432.1418788,0.750188741);(434.157528,0.6786581996);(610.1684828,1.009644846);(611.1763074,1.245452774);(703.2025199,0.6375645404);(719.197434,1.571229137);(720.2000849,0.8085533938);(720.2052586,1.718349702);(721.2079105,0.8845193231);(721.2130832,0.7903801133);(774.2342191,1.268902314);(775.2366544,0.7606949781);(775.2420437,1.215888133);(776.24448,0.7290958866);(777.2213086,10.98192672);(778.2237266,6.463100417);(779.2233974,3.20976269);(780.2243419,1.088282651)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.431823735);(89.04171392,1.708671809);(91.05736312,0.8008449327);(109.0284026,0.6919036629);(153.0730123,0.6651589949);(165.036628,0.9561083212);(167.0522772,0.7646022555);(180.0601018,1.145907156);(181.0679264,2.526699347);(182.075751,0.9061667302);(183.0835756,0.8531805513);(428.1105804,0.6788222584);(430.1262296,0.8890013611);(432.1418788,0.7409939666);(434.157528,0.6703401475);(610.1684828,0.997270018);(611.1763074,1.230187739);(703.2025199,0.6297501574);(719.197434,1.551971186);(720.2000849,0.7986432663);(720.2052586,1.697288552);(721.2079105,0.8736781105);(721.2130832,0.7806927287);(774.2342191,1.253349867);(775.2366544,0.7513714327);(775.2420437,1.20098546);(776.24448,0.7201596391);(777.2213086,10.84732547);(778.2237266,6.383884685);(779.2233974,3.170421865);(780.2243419,1.07494399)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.170345349);(75.02606472,5.201981726);(89.04171392,2.076374571);(91.05736312,0.973185163);(108.020578,1.508731814);(109.0284026,2.805648107);(110.0362272,1.573648802);(111.0440518,0.6487376427);(112.0518764,0.5357557202);(428.1105804,0.5381825622);(430.1262296,0.6086627269);(432.1418788,0.6715547846);(468.1054945,0.5538906921);(610.1684828,0.6065629236);(683.2158312,1.370953546);(684.2181457,0.7286646946);(702.1946953,1.119362188);(703.197344,0.5754354015);(703.2025199,2.212241626);(704.2051696,1.137588587);(719.197434,1.750834428);(720.2000849,0.9009781486);(720.2052586,1.78261502);(721.2079105,0.9175998512);(721.2130832,0.8515535023);(764.2498683,0.5357524566);(776.213484,0.5461700338);(777.2213086,10.60443588);(778.2237266,6.240938931);(779.2233974,3.099430867);(780.2243419,1.050874213)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.243718061);(75.02606472,5.287777043);(89.04171392,2.112906134);(91.05736312,0.9903073024);(108.020578,0.55426389);(109.0284026,1.671488436);(110.0362272,0.7139649304);(165.036628,0.6954458284);(167.0522772,0.7253636009);(180.0601018,0.6774599866);(181.0679264,1.813223865);(182.075751,0.7066042185);(183.0835756,0.5870162421);(431.1340542,0.5584759742);(448.1367929,0.6546250913);(611.1763074,1.364860168);(612.1788447,0.608844863);(666.2130925,0.6675240598);(702.1946953,0.9822184749);(703.2025199,2.041780048);(704.2051696,1.049933087);(719.197434,1.781638464);(720.2000849,0.9168298838);(720.2052586,1.813978202);(721.2079105,0.9337440272);(721.2130832,0.8665356643);(776.213484,0.5557793043);(777.2213086,10.79384723);(778.2237266,6.352411589);(779.2233974,3.154791414);(780.2243419,1.069644424)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.930266306);(91.05736312,0.7873488703);(109.0284026,0.6802435092);(110.0362272,0.5676414584);(252.0996256,1.160243236);(253.1074502,1.902606971);(254.1152748,1.026565237);(255.1230994,0.5035674686);(360.102355,0.5156126801);(431.1340542,0.6064286776);(448.1367929,0.6687868017);(537.1211344,0.5803352564);(539.1367836,1.340886853);(664.1974433,0.5133325097);(666.2130925,0.8233160076);(690.1946953,0.7819401085);(691.2025199,0.7627471796);(703.2025199,0.6888744681);(719.197434,1.5573507);(720.2000849,0.80141156);(720.2052586,1.704095827);(721.2079105,0.8771821509);(721.2130832,0.7724936677);(774.2342191,1.234115135);(775.2366544,0.7398403922);(775.2420437,1.180746118);(776.24448,0.7080233078);(777.2213086,10.66452331);(778.2237266,6.276301678);(779.2233974,3.11699303);(780.2243419,1.056828733)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.251046885);(75.02606472,5.296337137);(89.04171392,2.116555084);(91.05736312,0.992017545);(108.020578,0.5552210936);(109.0284026,1.674286838);(110.0362272,0.7151979348);(165.036628,0.6965716478);(167.0522772,0.7265378525);(180.0601018,0.6787043177);(181.0679264,1.816433724);(182.075751,0.7079020805);(183.0835756,0.5880300084);(431.1340542,0.559440452);(448.1367929,0.6557556169);(611.1763074,1.367217256);(612.1788447,0.6098963269);(666.2130925,0.6686768616);(702.1946953,0.9839147483);(703.2025199,2.045306165);(704.2051696,1.051746302);(719.197434,1.784715321);(720.2000849,0.9184132323);(720.2052586,1.817110909);(721.2079105,0.9353565861);(721.2130832,0.8680321556);(776.213484,0.556739125);(777.2213086,10.81277129);(778.2237266,6.363548807);(779.2233974,3.160322479);(780.2243419,1.071519753)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.746893772);(108.020578,1.669017445);(109.0284026,2.575382704);(110.0362272,1.334727682);(179.0522772,0.6576836107);(180.0601018,1.101433692);(181.0679264,1.11362955);(182.075751,0.9887888777);(194.075751,0.611595918);(195.0835756,0.7737000386);(196.0550159,0.6433049495);(356.0710566,0.698493472);(358.0867058,0.9321210348);(360.102355,1.058147359);(362.1180042,0.7118438788);(414.1129183,0.9750503884);(568.1579195,0.8155011535);(683.2158312,0.7398271661);(719.197434,1.337472931);(720.2000849,0.6882626172);(720.2052586,1.543080544);(721.2079105,0.7942996447);(721.2130832,0.6664105001);(774.2342191,1.514693085);(775.2366544,0.9080442283);(775.2420437,1.349385729);(776.24448,0.8091464649);(777.2213086,8.68239545);(778.2237266,5.109776736);(779.2233974,2.537662988);(780.2243419,0.8604046064)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.752263803);(108.020578,1.672280286);(109.0284026,2.58041744);(110.0362272,1.337337004);(179.0522772,0.589776572);(180.0601018,0.7939470849);(181.0679264,1.017335565);(182.075751,0.7459586745);(195.0835756,0.8931169009);(356.0710566,0.8287453047);(358.0867058,1.149385805);(359.0945304,0.5879243824);(360.102355,0.9182405152);(362.1180042,0.825579742);(414.1129183,0.5866975652);(568.1579195,0.6649096568);(683.2158312,0.7412734889);(719.197434,1.34008762);(720.2000849,0.689608134);(720.2052586,1.546097184);(721.2079105,0.7958524583);(721.2130832,0.6677132973);(762.2342191,0.6183885344);(774.2342191,1.630121229);(775.2366544,0.9772423133);(775.2420437,1.352023707);(776.24448,0.8107283033);(777.2213086,8.699369072);(778.2237266,5.119766078);(779.2233974,2.542623985);(780.2243419,0.8620866518)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.171350851);(179.0522772,0.7543039188);(181.0679264,0.6367315544);(194.075751,0.7110525559);(195.0835756,0.8932541553);(358.0867058,1.076154771);(359.0945304,0.6304669742);(360.102355,1.221655006);(362.1180042,0.8218398228);(412.0972691,0.6010040885);(413.1050937,0.5297192408);(414.1129183,1.125717678);(568.1579195,0.9415144858);(611.1763074,1.104378245);(612.1788447,0.4926475527);(680.1923574,0.5187789664);(682.2080066,0.5775124274);(719.197434,1.544142683);(720.2000849,0.7946147241);(720.2052586,1.781521312);(721.2079105,0.9170368654);(721.2130832,0.7693859618);(774.2342191,1.748747349);(775.2366544,1.048357554);(775.2420437,1.557896277);(776.2363734,0.5188340825);(776.24448,0.9341778545);(777.2213086,10.02402149);(778.2237266,5.899352558);(779.2233974,2.92978919);(780.2243419,0.9933565356)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.127213662);(179.0522772,0.7443133776);(181.0679264,0.6277415819);(194.075751,0.7006546521);(195.0835756,0.8808223149);(354.0554074,0.5376917636);(356.0710566,0.7952030583);(358.0867058,1.061177416);(359.0945304,0.6216924672);(360.102355,1.204652656);(362.1180042,0.8104018894);(412.0972691,0.5926396305);(413.1050937,0.5223468877);(414.1129183,1.110050533);(568.1579195,0.9284109835);(611.1763074,1.089008091);(682.2080066,0.5694749139);(719.197434,1.522652119);(720.2000849,0.7835556953);(720.2052586,1.756727037);(721.2079105,0.9042740298);(721.2130832,0.7586780536);(774.2342191,1.724409206);(775.2366544,1.033767066);(775.2420437,1.536214298);(776.2363734,0.5116132232);(776.24448,0.9211764596);(777.2213086,9.884512443);(778.2237266,5.817248479);(779.2233974,2.889013928);(780.2243419,0.979531523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.144231163);(75.02606472,3.65947192);(88.03388932,0.666635637);(91.05736312,1.022542233);(108.020578,1.137508093);(109.0284026,2.11531791);(110.0362272,1.186452245);(179.0522772,0.7481668589);(180.0601018,0.6367364647);(181.0679264,0.8203318301);(182.075751,0.650095243);(194.075751,0.704662141);(195.0835756,0.8856155257);(358.0867058,0.6734650251);(360.102355,0.9216127227);(362.1180042,0.6138035271);(414.1129183,1.116091145);(568.1579195,0.9334631598);(683.2158312,1.084563658);(703.2025199,1.204684438);(704.2051696,0.6194781125);(719.197434,1.429065918);(720.2000849,0.735396303);(720.2052586,1.555236057);(721.2079105,0.8005566869);(721.2130832,0.6895658323);(774.2342191,0.8143646663);(777.2213086,7.964847907);(778.2237266,4.687484551);(779.2233974,2.32794047);(780.2243419,0.7892973625)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.232641305);(108.020578,1.686158132);(109.0284026,2.601831695);(110.0362272,1.600694341);(112.0518764,0.6788393705);(266.1152748,1.311804192);(267.1230994,0.8020459208);(284.0315328,0.7929897206);(286.047182,1.05822776);(287.0550066,0.6199655753);(288.0628312,1.201308726);(290.0784804,0.8081553929);(340.0577453,0.5914059752);(342.0733945,1.107745297);(496.1183957,1.234379359);(682.2080066,0.7229938606);(683.2158312,0.9394872868);(691.2025199,0.5893407469);(719.197434,1.37714518);(720.2000849,0.708677928);(720.2052586,1.588052943);(721.2079105,0.8174491562);(721.2130832,0.6773319375);(774.2342191,1.530248871);(775.2366544,0.9173697758);(775.2420437,1.363243821);(776.24448,0.8174563397);(777.2213086,8.771563013);(778.2237266,5.162253767);(779.2233974,2.563724601);(780.2243419,0.8692408985)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.342630508);(108.020578,1.743528923);(109.0284026,2.690357878);(110.0362272,1.394315156);(111.0440518,0.5952543039);(180.0601018,0.5811060525);(181.0679264,0.7486610521);(182.075751,0.5932977006);(195.0835756,1.000659808);(342.0917917,0.5092915905);(431.1340542,0.5157581805);(448.1367929,0.563151607);(520.1183957,0.6008453795);(522.1340449,0.8396583278);(568.1579195,0.7705244591);(676.1790461,0.5529934248);(683.2158312,0.7728559494);(719.197434,1.418423784);(720.2000849,0.7299198682);(720.2052586,1.659172621);(721.2079105,0.8540579612);(721.2130832,0.6984520771);(762.2342191,0.499850891);(774.2342191,1.582314918);(775.2366544,0.9485828803);(775.2420437,1.409627595);(776.24448,0.8452699333);(777.2213086,9.0700116);(778.2237266,5.337897189);(779.2233974,2.650954207);(780.2243419,0.8988164391)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.419935411);(179.0522772,0.6473736116);(180.0601018,0.8360660594);(181.0679264,1.02239187);(182.075751,0.7919864554);(194.075751,0.6150347157);(195.0835756,1.035158185);(196.0550159,0.8009269958);(430.1262296,0.8045171874);(432.1418788,0.8208757196);(434.157528,0.6573024749);(486.1524421,0.6758186812);(568.1579195,0.7946690481);(610.1684828,0.7422361497);(611.1763074,1.391998628);(612.1788447,0.6209509473);(719.197434,1.658531327);(720.2000849,0.8534790389);(720.2052586,1.941529201);(721.2079105,0.9994008162);(721.2130832,0.8273986783);(763.2420437,0.6071193256);(764.2498683,0.6911476029);(774.2342191,1.890542939);(775.2366544,1.133362674);(775.2420437,1.680011104);(776.24448,1.007402862);(777.2213086,10.8097488);(778.2237266,6.361770003);(779.2233974,3.159439074);(780.2243419,1.071220231)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.367137105);(179.0522772,0.6378937902);(180.0601018,0.8228777665);(181.0679264,1.117432571);(182.075751,0.7794727901);(194.075751,0.6050306745);(195.0835756,1.019177006);(196.0550159,0.7885619704);(430.1262296,0.7920967353);(432.1418788,0.808202718);(434.157528,0.6471547813);(486.1524421,0.6653851271);(568.1579195,0.7824006354);(610.1684828,0.7307772167);(611.1763074,1.370508407);(612.1788447,0.6113644629);(719.197434,1.63292627);(720.2000849,0.8403026945);(720.2052586,1.911555111);(721.2079105,0.9839716741);(721.2130832,0.8146249727);(763.2420437,0.5977463791);(764.2498683,0.6804773949);(774.2342191,1.861355995);(775.2366544,1.115865376);(775.2420437,1.654074433);(776.24448,0.9918501813);(777.2213086,10.64286365);(778.2237266,6.2635545);(779.2233974,3.110662413);(780.2243419,1.054682313)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.310725276);(75.02606472,4.496232115);(88.03388932,0.7019354937);(89.04171392,2.142448036);(90.04953852,0.7113268739);(91.05736312,1.076688145);(108.020578,1.197741706);(109.0284026,2.227328752);(110.0362272,1.24927756);(179.0522772,0.6277490993);(180.0601018,0.9808056776);(181.0679264,1.146100821);(182.075751,0.8959819799);(194.075751,0.5943578465);(195.0835756,1.002102074);(432.1418788,0.6047253977);(486.1524421,0.6542374991);(568.1579195,0.7692925708);(683.2158312,0.9503502834);(703.2025199,1.323114605);(704.2051696,0.6803777926);(719.197434,1.498302356);(720.2000849,0.7710253244);(720.2052586,1.657303343);(721.2079105,0.8530957517);(721.2130832,0.723858016);(774.2342191,0.9482202207);(777.2213086,8.391925016);(778.2237266,4.938828629);(779.2233974,2.452765212);(780.2243419,0.8316196817)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.47020987);(108.020578,1.810074809);(109.0284026,2.79304172);(110.0362272,1.447532476);(111.0440518,0.6179735857);(112.0518764,0.500208779);(196.0550159,0.6976740038);(253.1074502,0.5292892169);(266.1152748,1.103333397);(267.1230994,0.9252423859);(356.0710566,0.5595561501);(358.0867058,0.7841586939);(360.102355,0.8001008055);(362.1180042,0.6406653363);(414.1129183,0.658421673);(496.1183957,0.99711412);(683.2158312,0.8023538161);(691.2025199,0.5166015451);(719.197434,1.472561267);(720.2000849,0.7577789783);(720.2052586,1.72249885);(721.2079105,0.8866550938);(721.2130832,0.7251101448);(774.2342191,1.646820083);(775.2366544,0.9872531188);(775.2420437,1.46342935);(776.24448,0.8775316502);(777.2213086,9.416189944);(778.2237266,5.541630601);(779.2233974,2.752134114);(780.2243419,0.9331218844)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.317312746);(165.036628,0.9258259035);(167.0522772,0.7403853291);(180.0601018,1.106068755);(181.0679264,2.09131842);(182.075751,0.8746488113);(183.0835756,0.8247121462);(195.0835756,1.156811852);(428.1105804,0.6561717339);(430.1262296,0.8593377092);(432.1418788,0.7162689346);(434.157528,0.6479726488);(568.1579195,0.6923764093);(610.1684828,0.963993724);(611.1763074,1.34329671);(719.197434,1.608763457);(720.2000849,0.8278685281);(720.2052586,1.883269359);(721.2079105,0.9694116024);(721.2130832,0.8025707659);(762.2342191,0.7453457641);(763.2420437,0.7400144851);(764.2498683,0.8677075021);(774.2342191,1.954354715);(775.2366544,1.171617232);(775.2420437,1.629598685);(776.24448,0.9771735294);(777.2213086,10.48537857);(778.2237266,6.170871139);(779.2233974,3.064633174);(780.2243419,1.039075918)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.285205431);(165.036628,0.9173170194);(167.0522772,0.7335807528);(180.0601018,1.094916519);(181.0679264,2.417338173);(182.075751,0.8658259386);(183.0835756,0.8167299946);(195.0835756,1.145615402);(428.1105804,0.6498208364);(430.1262296,0.8510204268);(432.1418788,0.7093363737);(434.157528,0.641701108);(568.1579195,0.6856750972);(610.1684828,0.9546635061);(611.1763074,1.330295327);(719.197434,1.593192698);(720.2000849,0.8198558269);(720.2052586,1.865041736);(721.2079105,0.9600289464);(721.2130832,0.7948029144);(762.2342191,0.7381317769);(763.2420437,0.7328520978);(764.2498683,0.8593092109);(774.2342191,1.935439078);(775.2366544,1.160277486);(775.2420437,1.613826269);(776.24448,0.967715748);(777.2213086,10.38389361);(778.2237266,6.111145052);(779.2233974,3.034971471);(780.2243419,1.029019001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.434612042);(75.02606472,4.655647827);(88.03388932,0.7282017981);(89.04171392,2.22261807);(90.04953852,0.7394041279);(91.05736312,1.116977629);(108.020578,1.242560992);(109.0284026,2.310675008);(110.0362272,1.29602531);(180.0601018,0.6955413314);(181.0679264,0.8960923788);(182.075751,0.7101338402);(195.0835756,1.197716411);(568.1579195,0.7168586547);(683.2158312,0.9859122261);(702.1946953,0.6025704537);(703.2025199,1.361158183);(704.2051696,0.6999407276);(719.197434,1.55436857);(720.2000849,0.7998769582);(720.2052586,1.719319346);(721.2079105,0.8850184467);(721.2130832,0.7509446574);(762.2342191,0.7717009918);(763.2420437,0.6261435722);(764.2498683,0.7793037742);(774.2342191,1.003651555);(777.2213086,8.710020925);(778.2237266,5.126034923);(779.2233974,2.545737275);(780.2243419,0.8631422249)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.026790447);(108.020578,1.839083153);(109.0284026,2.837803138);(110.0362272,1.470730699);(111.0440518,0.6278772594);(266.1152748,1.003391935);(267.1230994,1.08304838);(356.0710566,0.6699213492);(358.0867058,0.8773418239);(360.102355,0.7312733416);(362.1180042,0.661544346);(496.1183957,0.9673048254);(509.1262203,0.6996690495);(510.1340449,0.6486633228);(610.1684828,0.6136063152);(683.2158312,0.815212376);(719.197434,1.479639546);(720.2000849,0.7614214556);(720.2052586,1.682290502);(721.2079105,0.8659578747);(721.2130832,0.7363461926);(762.2342191,0.6800701684);(764.2498683,0.5818246528);(774.2342191,1.794102143);(775.2366544,1.075547325);(775.2420437,1.486882338);(776.24448,0.8915950136);(777.2213086,9.567094246);(778.2237266,5.630441034);(779.2233974,2.796239945);(780.2243419,0.9480761395)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.127971848);(179.0522772,0.5947690799);(180.0601018,0.6334438001);(181.0679264,0.816089765);(182.075751,0.6467334981);(194.075751,0.5598955446);(195.0835756,0.9467856177);(252.0996256,1.075642939);(253.1074502,1.763876479);(254.1152748,0.9517122052);(430.1262296,0.7358346902);(432.1418788,0.7507966769);(434.157528,0.601187856);(486.1524421,0.6181233138);(539.1367836,1.243114746);(568.1579195,0.7268272972);(682.2080066,0.5407729567);(691.2025199,0.5424266561);(719.197434,1.529101841);(720.2000849,0.7868747175);(720.2052586,1.738527138);(721.2079105,0.894905644);(721.2130832,0.7609612233);(774.2342191,1.730894729);(775.2366544,1.037655076);(775.2420437,1.53658675);(776.24448,0.9213997968);(777.2213086,9.886908921);(778.2237266,5.818658858);(779.2233974,2.889714363);(780.2243419,0.9797690083)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.780682805);(75.02606472,5.097965538);(88.03388932,0.801575253);(89.04171392,2.446568583);(90.04953852,0.8183322985);(91.05736312,1.229524052);(179.0522772,0.7117611353);(181.0679264,0.9863824522);(194.075751,0.6837675343);(195.0835756,1.144350486);(430.1262296,0.562846511);(432.1418788,0.6905661816);(486.1524421,0.747106527);(568.1579195,0.8784936688);(611.1763074,1.391629402);(612.1788447,0.6207862407);(703.2025199,1.311770609);(704.2051696,0.6745444332);(719.197434,1.710986409);(720.2000849,0.8804723867);(720.2052586,1.89255759);(721.2079105,0.9741927131);(721.2130832,0.8266096779);(748.2185699,0.5586404173);(764.2498683,0.7169614154);(774.2342191,1.082820103);(775.2366544,0.649140446);(777.2213086,9.599987546);(778.2237266,5.649799449);(779.2233974,2.805853894);(780.2243419,0.9513357868)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.056047853);(109.0284026,0.6818338865);(165.036628,0.8563542372);(167.0522772,0.6848286609);(180.0601018,0.8042933779);(181.0679264,1.500635065);(182.075751,0.6431956436);(183.0835756,0.5637143194);(266.1152748,1.01309087);(267.1230994,1.093517287);(282.1101889,0.5846975998);(359.0945304,0.6146168867);(376.0972691,0.6777545789);(496.1183957,1.072655757);(509.1262203,0.7064321546);(510.1340449,0.654933399);(611.1763074,0.9222095864);(666.2130925,0.7457323092);(719.197434,1.493941962);(720.2000849,0.7687814687);(720.2052586,1.698551772);(721.2079105,0.8743283524);(721.2130832,0.7434638245);(774.2342191,1.689385616);(775.2366544,1.012770755);(775.2420437,1.501254764);(776.24448,0.9002133037);(777.2213086,9.659571203);(778.2237266,5.684865714);(779.2233974,2.823268816);(780.2243419,0.9572403846)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.779797638);(75.02606472,5.096839757);(88.03388932,0.8013875811);(89.04171392,2.445995771);(90.04953852,0.8181294997);(91.05736312,1.229236185);(179.0522772,0.7116039574);(181.0679264,0.9861515115);(194.075751,0.6835980833);(195.0835756,1.144082561);(430.1262296,0.5627147323);(432.1418788,0.6904045001);(486.1524421,0.7469316078);(568.1579195,0.878287988);(611.1763074,1.391303582);(612.1788447,0.6206408967);(703.2025199,1.311463486);(704.2051696,0.6743865028);(719.197434,1.710585818);(720.2000849,0.8802662427);(720.2052586,1.892114488);(721.2079105,0.9739646264);(721.2130832,0.8264161447);(748.2185699,0.5585096234);(764.2498683,0.716793554);(774.2342191,1.082566583);(775.2366544,0.6489884635);(777.2213086,9.597708657);(778.2237266,5.648458274);(779.2233974,2.805187828);(780.2243419,0.9511099544)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.052188704);(109.0284026,0.8326484549);(165.036628,0.8553240632);(167.0522772,0.6840048281);(180.0601018,0.8032270684);(181.0679264,1.804200222);(182.075751,0.6423429129);(183.0835756,0.5630024661);(266.1152748,1.011811548);(267.1230994,1.092136403);(282.1101889,0.583959249);(359.0945304,0.6138407541);(376.0972691,0.6768987166);(496.1183957,1.071301217);(509.1262203,0.7055400785);(510.1340449,0.6541063551);(611.1763074,0.9210450286);(666.2130925,0.7447906052);(719.197434,1.492055425);(720.2000849,0.7678106584);(720.2052586,1.696406857);(721.2079105,0.8732242585);(721.2130832,0.7425249851);(774.2342191,1.687252276);(775.2366544,1.011491837);(775.2420437,1.499358993);(776.24448,0.8990765225);(777.2213086,9.647373184);(778.2237266,5.677686918);(779.2233974,2.819703618);(780.2243419,0.9560315901)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.012708681);(75.02606472,4.668685153);(88.03388932,0.7303540845);(90.04953852,0.7417089945);(91.05736312,1.120278988);(108.020578,1.246233528);(109.0284026,2.31750448);(110.0362272,1.299855866);(253.1074502,0.6120331377);(266.1152748,1.275817794);(267.1230994,1.069885769);(358.0867058,0.5738364963);(360.102355,0.7040478177);(414.1129183,0.7613529042);(496.1183957,1.15299323);(682.2080066,0.6573091681);(683.2158312,1.145039529);(684.2181457,0.608590919);(691.2025199,0.5973619989);(703.2025199,1.195217815);(704.2051696,0.6146101443);(719.197434,1.591157916);(720.2000849,0.8188087295);(720.2052586,1.760554233);(721.2079105,0.9062440764);(721.2130832,0.7582255415);(774.2342191,0.8814451079);(777.2213086,8.736097697);(778.2237266,5.141381665);(779.2233974,2.553358911);(780.2243419,0.8657263706)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.626407276);(108.020578,1.595809641);(109.0284026,2.462419167);(110.0362272,1.276182768);(179.0522772,0.6300325179);(180.0601018,1.053121709);(181.0679264,1.064782622);(182.075751,0.9454178133);(193.0679264,0.7896412588);(195.0835756,0.7397633763);(196.0550159,0.615087783);(356.0710566,0.6678555815);(358.0867058,0.8912355815);(360.102355,1.011734036);(362.1180042,0.6806204018);(414.1129183,0.9322819328);(568.1579195,0.7797309766);(683.2158312,0.7073762634);(719.197434,1.278807603);(720.2000849,0.6580734808);(720.2052586,1.475396686);(721.2079105,0.7594594257);(721.2130832,0.6371798591);(774.2342191,1.448254381);(775.2366544,0.8682148515);(775.2420437,1.290197871);(776.24448,0.7736550226);(777.2213086,8.301561137);(778.2237266,4.88564754);(779.2233974,2.426353944);(780.2243419,0.8226648377)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.649634099);(108.020578,1.609922299);(109.0284026,2.484195749);(110.0362272,1.287468783);(179.0522772,0.5687039678);(180.0601018,0.7643414366);(181.0679264,0.9793999395);(182.075751,0.7181424754);(193.0679264,0.5844767055);(195.0835756,0.8598132898);(356.0710566,0.7978420587);(358.0867058,1.106526133);(359.0945304,0.566001155);(360.102355,0.8840000647);(362.1180042,0.7947945373);(568.1579195,0.6401157104);(683.2158312,0.7136319966);(719.197434,1.29011683);(720.2000849,0.6638932012);(720.2052586,1.488444463);(721.2079105,0.7661757601);(721.2130832,0.6428148053);(762.2342191,0.5953293232);(774.2342191,1.56933532);(775.2366544,0.9408017332);(775.2420437,1.30160783);(776.24448,0.7804968968);(777.2213086,8.374976594);(778.2237266,4.928854118);(779.2233974,2.447811581);(780.2243419,0.8299401337)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.788362445);(109.0284026,0.7638154434);(165.036628,0.7846165147);(167.0522772,0.6274598218);(179.0522772,0.5971730978);(180.0601018,0.7306078516);(181.0679264,1.645456116);(182.075751,0.5842691239);(193.0679264,0.6150784729);(195.0835756,0.9048310057);(210.0706651,0.5897749776);(359.0945304,0.8387424186);(360.102355,0.6069894902);(376.0972691,0.7949655198);(414.1129183,0.5943926796);(568.1579195,0.9419200811);(611.1763074,0.9710079296);(666.2130925,0.6804121089);(719.197434,1.357664184);(720.2000849,0.6986530216);(720.2052586,1.566375766);(721.2079105,0.8062908445);(721.2130832,0.6764710126);(774.2342191,1.554101107);(775.2366544,0.9316689664);(775.2420437,1.369756825);(776.24448,0.8213618008);(777.2213086,8.813469836);(778.2237266,5.186916836);(779.2233974,2.575972994);(780.2243419,0.8733937644)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.937869163);(179.0522772,0.701306848);(181.0679264,0.5892128409);(193.0679264,0.8832836874);(194.075751,0.6561949821);(195.0835756,0.8274908581);(354.0554074,0.5051359524);(356.0710566,0.7470556206);(358.0867058,0.9969259357);(359.0945304,0.584050636);(360.102355,1.13171413);(362.1180042,0.7613342028);(412.0972691,0.5567568715);(413.1050937,0.490720168);(414.1129183,1.042839915);(568.1579195,0.872198159);(611.1763074,1.023071537);(682.2080066,0.5349947171);(719.197434,1.430459569);(720.2000849,0.7361134746);(720.2052586,1.650361871);(721.2079105,0.8495226338);(721.2130832,0.7127421082);(774.2342191,1.620000798);(775.2366544,0.9711752103);(775.2420437,1.443200594);(776.24448,0.8654016663);(777.2213086,9.286031411);(778.2237266,5.465029501);(779.2233974,2.714091792);(780.2243419,0.9202234853)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0289544,6.470266914);(111.0446045,2.176753996);(113.0602545,0.6840098035);(115.0759046,0.997724452);(117.0915547,0.997724452);(139.0395191,1.903812087);(147.0446045,0.6335246169);(165.0551691,0.7663246353);(181.0500838,0.5623178344);(183.0657338,1.459158245);(269.0449984,2.608017787);(271.0606485,1.33275189);(273.0762985,0.8223960384);(287.0555631,0.5672170487);(305.0661278,0.5570697574);(403.0453923,1.033562425);(405.0610424,3.193699545);(407.0766924,5.127832139);(409.0923425,3.640633413);(411.1079926,1.040987767);(413.1236426,0.8758156677);(419.0403069,0.6522720822);(421.055957,0.9080686823);(423.0716071,3.418518144);(425.0872571,10.33945614);(427.1029072,0.7043541243);(451.1029072,0.5471881139);(547.1240366,0.8082481475);(559.1240366,10.7274983);(559.1240366,2.574114504);(577.1346012,31.86868125)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(79.01838972,1.019312147);(109.0289544,11.30330033);(111.0446045,4.560860698);(113.0602545,1.140208446);(115.0759046,0.9878293576);(117.0915547,0.9878293576);(121.0289544,3.992880782);(123.0446045,2.825086084);(137.023869,1.497406069);(139.0395191,4.414327419);(253.0500838,1.255212619);(271.0606485,1.357754193);(273.0762985,1.44273637);(391.0453923,0.9462805132);(393.0610424,1.099834605);(395.0766924,1.78814283);(405.0610424,3.185190047);(407.0766924,3.260620804);(407.0766924,1.407670635);(409.0923425,3.115067017);(419.0403069,1.530328571);(421.055957,1.630940917);(423.0716071,4.644366989);(425.0872571,20.30453647);(429.1185573,0.9444312046);(437.0872571,1.063233715);(455.0978218,1.145515186);(547.1240366,4.200924554);(559.1240366,5.489671985);(559.1240366,2.164910461);(577.1346012,5.293589631)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(81.03403978,0.8465382253);(93.03403978,1.160317142);(107.0496898,2.916617921);(109.0289544,37.75536579);(111.0446045,11.14710707);(113.0602545,1.281589704);(115.0759046,2.394758372);(117.0915547,2.394758372);(121.0289544,3.917311764);(123.0446045,6.618877471);(131.1072047,0.7921489071);(133.0289544,0.8846484809);(137.023869,2.214360593);(139.0395191,0.7942176809);(147.0446045,1.43847131);(149.023869,0.8490917743);(151.0759046,0.8430982003);(153.0915547,0.8087453051);(213.0551691,1.176398309);(251.0344337,1.285332293);(269.0449984,1.757733864);(347.0555631,1.605732919);(389.0661278,1.111451071);(391.0453923,0.8034057099);(403.0453923,1.384581119);(451.1029072,0.9085908948);(489.0821717,1.251303402);(517.1134719,1.178332695);(519.1291219,1.498053741);(559.1240366,4.025118352);(559.1240366,2.955941548)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0289544,3.903834507);(125.023869,0.6517062941);(137.023869,0.8389424587);(151.0395191,0.9065480339);(167.0344337,1.207092942);(181.0500838,0.7491387324);(253.0500838,0.3842920067);(269.0449984,0.663422643);(271.0606485,6.414781227);(273.0762985,0.7651997603);(287.0555631,1.761894177);(289.0712131,0.5276022851);(303.0504777,0.7134921365);(393.0610424,0.9759754159);(407.0403069,0.3207595496);(407.0766924,1.266937737);(409.055957,1.38525438);(411.0716071,0.3314715527);(421.055957,0.5825709442);(423.0716071,4.423953507);(425.0872571,1.283632409);(449.0872571,0.5649770587);(465.0821717,0.8072632704);(465.0821717,2.307330966);(467.0978218,0.5996596728);(467.0978218,1.324384844);(533.1083865,0.893547139);(545.1083865,1.588096223);(557.1083865,0.7246430006);(557.1083865,6.386831772);(575.1189512,54.74476335)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,5.996832334);(121.0289544,2.920118599);(125.023869,1.255412786);(133.0289544,1.597972735);(137.023869,2.485983033);(149.023869,2.20305862);(151.0395191,14.50939699);(163.0395191,2.569639758);(165.0551691,3.028585534);(167.0708192,2.212497744);(169.0864693,1.413283252);(271.0606485,1.262637769);(285.039913,3.3555738);(393.0610424,2.543332908);(407.0766924,1.253766299);(409.055957,2.023794728);(423.0716071,10.53390555);(437.0872571,1.064826425);(449.0872571,2.421251726);(465.0821717,1.484818721);(465.0821717,1.50136915);(467.0978218,1.082871479);(517.1134719,1.209311652);(531.0927364,1.050771291);(531.0927364,1.448869801);(533.1083865,3.700079712);(557.1083865,1.204276793);(557.1083865,9.412580701);(559.087651,1.244092504);(559.087651,1.190539032);(575.1189512,10.81854858)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(91.01838972,2.374483362);(107.0133043,10.02265522);(109.0289544,10.97248104);(119.0133043,3.181541914);(121.0289544,6.598384144);(123.0446045,1.195143587);(125.023869,19.08585439);(127.0395191,1.109372714);(129.0551691,1.518279198);(131.0708192,1.518279198);(137.023869,3.229785674);(149.023869,1.392641988);(149.0602545,1.329226468);(151.0395191,3.611811641);(163.0395191,1.190242943);(177.0187836,1.503384632);(269.0449984,2.667621979);(271.0606485,2.653085278);(283.0242629,3.577845453);(285.039913,3.774203381);(299.0191776,1.596847503);(357.0610424,1.406502023);(393.0610424,1.330115965);(393.0610424,1.615010991);(397.0923425,1.337094228);(405.0246569,1.588726073);(411.1079926,1.262947717);(531.0927364,1.233017188);(531.0927364,1.231509863);(533.1083865,2.746701817);(557.1083865,2.145202427)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(125.02442,5.58);(125.02442,5.58);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(287.05611,2.64);(289.07176,3.42);(289.07176,3.42);(289.07176,3.42);(289.07176,3.42);(289.07176,3.42);(289.07176,3.42);(289.07176,3.42);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(291.08741,2.58);(421.05651,3.43);(423.07216,5.68);(423.07216,5.68);(423.07216,5.68);(423.07216,5.68);(425.08781,5.02);(425.08781,5.02);(425.08781,5.02);(447.07216,3.63);(447.07216,3.63);(447.07216,3.63);(447.07216,3.63);(449.08781,19.03);(449.08781,19.03);(449.08781,19.03);(465.08272,3.38);(465.08272,3.38);(465.08272,3.38);(467.09837,6.83);(467.09837,6.83);(467.09837,6.83);(467.09837,6.83);(467.09837,6.83);(467.09837,6.83);(519.12967,2.85);(519.12967,2.85);(519.12967,2.85);(519.12967,2.85);(519.12967,2.85);(519.12967,2.85);(519.12967,2.85);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(547.12459,6.6);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(557.10894,17.53);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0);(575.1195,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(109.0295,27.92);(109.0295,27.92);(109.0295,27.92);(109.0295,27.92);(109.0295,27.92);(109.0295,27.92);(121.0295,18.43);(123.04515,11.68);(127.04007,20.71);(271.0612,14.47);(271.0612,14.47);(271.0612,14.47);(285.04046,16.2);(285.04046,16.2);(285.04046,16.2);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(287.05611,25.78);(289.07176,18.44);(289.07176,18.44);(289.07176,18.44);(289.07176,18.44);(289.07176,18.44);(289.07176,18.44);(289.07176,18.44);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(291.08741,40.0);(409.05651,20.04);(409.05651,20.04);(421.05651,39.55);(423.07216,100.0);(423.07216,100.0);(423.07216,100.0);(423.07216,100.0);(425.08781,22.36);(425.08781,22.36);(425.08781,22.36);(427.10346,17.07);(427.10346,17.07);(427.10346,17.07);(449.08781,10.7);(449.08781,10.7);(449.08781,10.7);(453.08272,19.05);(453.08272,19.05);(487.06707,11.03);(491.09837,26.3);(491.09837,26.3);(493.11402,22.24);(493.11402,22.24);(493.11402,22.24);(505.11402,14.78);(505.11402,14.78);(505.11402,14.78);(505.11402,14.78);(515.09837,12.15);(515.09837,12.15);(515.09837,12.15);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(517.11402,44.28);(519.12967,18.25);(519.12967,18.25);(519.12967,18.25);(519.12967,18.25);(519.12967,18.25);(519.12967,18.25);(519.12967,18.25);(529.11402,11.42);(529.11402,11.42);(529.11402,11.42);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(533.10894,26.18);(543.09329,13.13);(543.09329,13.13);(543.09329,13.13);(543.09329,13.13);(543.09329,13.13);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(547.12459,35.35);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(557.10894,14.68);(573.10385,15.96);(573.10385,15.96);(573.10385,15.96);(573.10385,15.96);(573.10385,15.96);(573.10385,15.96);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59);(575.1195,14.59)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(559.12349,11.86);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(121.02841,4.09);(121.02841,4.09);(123.04406,4.53);(123.04406,4.53);(123.04406,4.53);(123.04406,4.53);(123.04406,4.53);(123.04406,4.53);(287.05501,7.55);(287.05501,7.55);(287.05501,7.55);(289.07066,4.48);(289.07066,4.48);(289.07066,4.48);(291.08631,3.25);(411.07106,4.13);(411.07106,4.13);(413.08671,4.99);(413.08671,4.99);(425.08671,9.82);(425.08671,9.82);(425.08671,9.82);(427.10236,6.89);(427.10236,6.89);(449.08671,10.74);(449.08671,10.74);(449.08671,10.74);(449.08671,10.74);(451.10236,14.71);(451.10236,14.71);(451.10236,14.71);(451.10236,14.71);(451.10236,14.71);(455.09727,33.34);(455.09727,33.34);(455.09727,33.34);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(467.09727,11.49);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(469.11292,3.76);(517.11292,3.78);(517.11292,3.78);(517.11292,3.78);(517.11292,3.78);(521.14422,6.64);(521.14422,6.64);(521.14422,6.64);(521.14422,6.64);(521.14422,6.64);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(549.13914,6.74);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(559.12349,12.14);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0);(577.13405,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,9.29);(93.03349,14.92);(93.03349,14.92);(95.04914,17.19);(95.04914,17.19);(95.04914,17.19);(111.04406,8.76);(111.04406,8.76);(115.07536,13.16);(115.07536,13.16);(115.07536,13.16);(117.09101,10.83);(117.09101,10.83);(117.09101,10.83);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(125.05971,15.01);(125.05971,15.01);(125.05971,15.01);(125.05971,15.01);(139.03897,22.4);(139.03897,22.4);(139.03897,22.4);(139.03897,22.4);(139.03897,22.4);(139.03897,22.4);(153.05462,21.76);(153.05462,21.76);(153.05462,21.76);(289.07066,18.08);(289.07066,18.08);(289.07066,18.08);(409.09179,13.01);(409.09179,13.01);(421.05541,9.85);(423.07106,16.54);(423.07106,16.54);(423.07106,16.54);(425.08671,12.95);(425.08671,12.95);(425.08671,12.95);(439.10236,9.86);(439.10236,9.86);(439.10236,9.86);(449.08671,14.92);(449.08671,14.92);(449.08671,14.92);(449.08671,14.92);(451.10236,32.88);(451.10236,32.88);(451.10236,32.88);(451.10236,32.88);(451.10236,32.88);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(467.09727,12.15);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(469.11292,8.93);(505.11292,15.36);(505.11292,15.36);(505.11292,15.36);(505.11292,15.36);(507.12857,10.73);(507.12857,10.73);(507.12857,10.73);(507.12857,10.73);(515.09727,10.63);(515.09727,10.63);(517.11292,13.35);(517.11292,13.35);(517.11292,13.35);(517.11292,13.35);(519.12857,16.82);(519.12857,16.82);(519.12857,16.82);(519.12857,16.82);(519.12857,16.82);(519.12857,16.82);(519.12857,16.82);(521.14422,12.41);(521.14422,12.41);(521.14422,12.41);(521.14422,12.41);(521.14422,12.41);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(547.12349,10.05);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(549.13914,10.28);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(559.12349,22.58);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25);(577.13405,13.25)

Food Sources

	Name	Group
	American cranberry	Fruit, Berries	Publications	Show
	Lingonberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Procyanidin dimer A2	Benzoic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₇H₆O₂	122.036779433	Publications
Procyanidin dimer A2	3',4'-Dihydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₄	168.042258738	Publications
Procyanidin dimer A2	4'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118	Publications
Procyanidin dimer A2	3-(3'-Hydroxyphenyl)propionic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₃	166.062994182	Publications
Procyanidin dimer A2	3'-Hydroxyphenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₃	152.047344118	Publications
Procyanidin dimer A2	Phenylacetic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₈H₈O₂	136.052429498	Publications
Procyanidin dimer A2	3-Phenylpropionic acid	in vitro (human)	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₉H₁₀O₂	150.068079562	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Procyanidin dimer A2