PhytoHub: Showing entry for Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Identification

PhytoHub ID

PHUB000274

Name

Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

746.63

Monoisotopic Mass

746.148299506

Chemical Formula

C₃₇H₃₀O₁₇

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

InChI Key

LQQNPVZIFKLQPE-RGOYVLDUSA-N

InChI Identifier

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

SMILES

O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.11e-01 g/l
LogS (ALOGPS): -3.83
LogP (ALOGPS): 3.21
Hydrogen Acceptors: 16
Hydrogen Donors: 13
Rotatable Bond Count: 6
Polar Surface Area: 307.75
Refractivity: 184.2535999999999
Polarizability: 71.96162084265904
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.216193122819394
pKa (strongest acidic): 8.001657823545285
Number of Rings: 7
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

ChEBI: 4807
PubChem: 442678
Chemistry Dashboard: DTXSID60331903
FooDB (Compounds): FDB016766
PeakForestCompound: 000240

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-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzoyl derivatives", "Carboxylic acid esters", "Catechin gallates", "Catechols", "Epigallocatechins", "Galloyl esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations: ["Condensed tannins (Proanthocyanidins)", "Proanthocyanidins", "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", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Bi- and polyflavonoid skeleton", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin", "Catechin gallate", "Catechol", "Chromane", "Epigallocatechin", "Ether", "Flavan", "Flavan-3-ol", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Proanthocyanidin", "Pyrogallol derivative", "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	(71.03115062,0.9416682486);(73.04679982,5.251430354);(74.05462442,0.6715366148);(75.06244902,1.028280784);(89.04171392,2.015845625);(91.05736312,0.9448155844);(108.020578,0.7452597371);(109.0284026,1.274749793);(110.0362272,0.907544339);(123.0440518,0.5961781633);(125.0233167,0.8160033008);(126.0311413,0.6809286973);(151.0025816,1.043446715);(152.0104062,1.183297544);(153.0182308,19.33728587);(154.0216295,1.558723371);(154.0260554,1.716893899);(169.0131449,0.8242786596);(170.0209695,0.6877874527);(377.1050937,0.6447733126);(636.1657348,1.030627922);(647.1579102,0.8213873044);(648.1657348,1.423617915);(649.1686853,0.6112062869);(649.1735594,1.663741078);(650.176511,0.7145487064);(716.1371658,0.563227836);(729.1449904,0.6257595161);(745.1399045,0.5472406923);(803.1637791,2.214177381);(804.1667919,1.104478576)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.529917437);(109.0284026,1.111388524);(110.0362272,0.7912410488);(124.0154921,1.055003942);(125.0233167,1.632261861);(126.0311413,0.6951961609);(137.0233167,0.7420976723);(138.0311413,1.460928358);(139.0389659,1.384212748);(151.0025816,0.9097273131);(152.0104062,1.03165603);(153.0182308,16.88849946);(154.0216295,1.361333694);(154.0260554,1.49687114);(169.0131449,0.7186460023);(303.0499207,0.8287521336);(305.0655699,0.7154447527);(634.1500856,0.9318827461);(635.1579102,0.7490877349);(636.1657348,1.184849479);(647.1579102,0.716125179);(648.1657348,1.241178953);(649.1735594,1.45052994);(650.1449997,0.9948719188);(745.1399045,0.6962284364);(746.1477291,0.9087330833);(788.1766896,0.7054884662);(800.1766896,0.8721301587);(801.1845142,0.7169032875);(803.1637791,1.912143668);(804.1667919,0.9538177627)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.54012284);(109.0284026,1.114601678);(110.0362272,0.7935286189);(124.0154921,0.8059348207);(125.0233167,1.03832037);(126.0311413,0.8228495189);(137.0233167,0.7442431631);(138.0311413,1.465152072);(139.0389659,1.388214668);(151.0025816,0.9123574408);(152.0104062,1.034638667);(153.0182308,16.93673908);(154.0216295,1.365222152);(154.0260554,1.501198768);(169.0131449,0.7207236917);(303.0499207,0.7869789686);(305.0655699,0.6911736585);(634.1500856,0.9345769278);(635.1579102,0.7512534348);(636.1657348,1.188275017);(647.1579102,0.7181955804);(648.1657348,1.244767346);(649.1735594,1.454723591);(650.1449997,0.9977482095);(745.1399045,0.6982413139);(746.1477291,0.9113603365);(788.1766896,0.7075281155);(800.1766896,1.089345876);(801.1845142,0.7189759384);(803.1637791,1.918037955);(804.1667919,0.9567579578)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.302466179);(109.0284026,1.039775881);(110.0362272,0.7402572013);(115.0573631,0.7616159375);(124.0154921,0.751830546);(125.0233167,0.9686155141);(126.0311413,0.7676097213);(137.0233167,0.6942803926);(138.0311413,1.196507805);(139.0389659,1.295020596);(153.0182308,1.773703615);(195.0471913,0.6811084744);(197.0628405,2.28525192);(211.0421054,0.6618851256);(223.0421054,0.880840806);(224.04993,0.7947580665);(225.0577546,4.350489812);(226.059997,0.7222829234);(564.126211,0.9049350464);(575.1183864,0.8918869535);(576.126211,1.098324341);(577.1340356,1.244146708);(634.1500856,0.7269164328);(650.1449997,0.930767057);(746.1477291,0.8501786024);(788.1766896,0.6600301113);(800.1766896,0.8159341979);(801.1845142,0.6707094153);(803.1637791,3.991946365);(804.1667919,1.9912674);(805.1678829,0.7544443202)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8553443569);(73.04679982,3.411491366);(89.04171392,0.7523356912);(109.0284026,1.074102276);(110.0362272,0.7646955077);(124.0154921,0.7766509262);(125.0233167,1.000592674);(126.0311413,0.7929510236);(137.0233167,0.7172008544);(138.0311413,1.236008433);(139.0389659,1.337773453);(153.0182308,2.362647822);(197.0628405,1.400356629);(209.0264562,0.722781075);(211.0421054,0.6825958052);(225.0577546,5.592711366);(226.059997,0.928520716);(564.126211,0.9348099059);(575.1183864,0.9213310529);(576.126211,1.134583613);(577.1340356,1.285220052);(634.1500856,0.7509143169);(650.1449997,0.9614947154);(745.1399045,0.6728704968);(746.1477291,0.8782457729);(788.1766896,0.6818198596);(800.1766896,0.9463845147);(801.1845142,0.6928517223);(803.1637791,4.123733544);(804.1667919,2.057005636);(805.1678829,0.7793509897)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.565853856);(124.0154921,1.065744438);(125.0233167,1.648879146);(126.0311413,0.7022736239);(137.0233167,0.7496526175);(138.0311413,1.291935099);(139.0389659,1.398304763);(151.0025816,0.9189888163);(152.0104062,1.042158831);(153.0182308,17.05835284);(154.0216295,1.37502509);(154.0260554,1.512110076);(169.0131449,0.7259621972);(181.0679264,0.9983311524);(182.075751,0.7107484579);(305.0655699,0.6961973827);(634.1500856,0.9612717028);(635.1579102,0.7816645444);(636.1657348,1.189200572);(647.1579102,0.7234157105);(648.1657348,1.253814808);(649.1735594,1.465297099);(650.1449997,1.005000239);(650.176511,0.6293203673);(745.1399045,0.7033164086);(746.1477291,0.9179844647);(788.1766896,0.7126707103);(800.1766896,0.9892063348);(801.1845142,0.7242017406);(803.1637791,1.932907681);(804.1667919,0.9641752919)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.577579788);(124.0154921,1.069249025);(125.0233167,2.017656513);(126.0311413,0.7045829762);(137.0233167,0.7521177705);(138.0311413,1.29618349);(139.0389659,1.40290294);(151.0025816,0.9220108135);(152.0104062,1.04558586);(153.0182308,17.11376731);(154.0216295,1.379491892);(154.0260554,1.51708249);(181.0679264,1.001614058);(182.075751,0.7130856788);(303.0499207,0.6271673723);(305.0655699,0.6984867539);(634.1500856,0.9644327427);(635.1579102,0.7842349652);(636.1657348,1.193111132);(647.1579102,0.7257945863);(648.1657348,1.257937845);(649.1735594,1.470115573);(650.1449997,1.008305076);(650.176511,0.6313898206);(745.1399045,0.7056291899);(746.1477291,0.9210031592);(788.1766896,0.7150142523);(800.1766896,0.9924592348);(801.1845142,0.7265832011);(803.1637791,1.939687969);(804.1667919,0.9675574432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.563531456);(108.020578,0.6559408313);(109.0284026,1.121971841);(110.0362272,0.7987757268);(124.0154921,1.065050331);(125.0233167,1.64780525);(126.0311413,0.7018162411);(137.0233167,0.7491643772);(138.0311413,1.474840205);(139.0389659,1.397394063);(151.0025816,0.9183902894);(152.0104062,1.041480085);(153.0182308,17.04737716);(154.0216295,1.374140371);(154.0260554,1.511125256);(169.0131449,0.7254893862);(170.0209695,0.6053565636);(377.1050937,0.6189957355);(636.1657348,1.05155933);(647.1579102,0.7229445581);(648.1657348,1.252998213);(649.1735594,1.464342767);(650.1449997,1.004345694);(650.176511,0.6289104981);(663.1528243,0.6255660921);(745.1399045,0.7028583466);(746.1477291,0.9173865919);(800.1766896,1.028991079);(801.1845142,0.7237300762);(803.1637791,1.931565094);(804.1667919,0.9635055812)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.573865813);(108.020578,0.6578430812);(109.0284026,1.125225596);(110.0362272,0.8010922026);(124.0154921,0.8136166551);(125.0233167,1.048217206);(126.0311413,0.8306925772);(137.0233167,0.7513369784);(138.0311413,1.47911729);(139.0389659,1.401446551);(151.0025816,0.9210536512);(152.0104062,1.044500412);(153.0182308,17.09621622);(154.0216295,1.378077149);(154.0260554,1.515507569);(169.0131449,0.7275933292);(634.1500856,0.6587400594);(636.1657348,1.10785286);(647.1579102,0.7250411209);(648.1657348,1.256631949);(649.1735594,1.468589409);(650.1449997,0.923649806);(650.176511,0.6307343591);(663.1528243,0.6273802542);(745.1399045,0.7048966588);(746.1477291,0.920047043);(788.1766896,0.8682192594);(800.1766896,0.8829884026);(801.1845142,0.7258289171);(803.1637791,1.937540168);(804.1667919,0.9664860745)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.400170841);(108.020578,0.6258709698);(109.0284026,1.070538028);(110.0362272,0.7621579797);(124.0154921,1.016225933);(125.0233167,1.572266004);(126.0311413,0.6696433435);(151.0025816,0.876289131);(152.0104062,0.9937362027);(153.0182308,16.27493877);(154.0216295,1.31187632);(154.0260554,1.441851741);(169.0131449,0.6922312563);(195.0471913,1.173535159);(196.0550159,0.6871521678);(197.0628405,0.8852845205);(198.0706651,0.7015690209);(209.0628405,0.8212342129);(211.0784897,1.027081237);(578.1054759,0.7542603637);(636.1657348,0.8655238769);(647.1579102,0.689803089);(648.1657348,1.195557845);(649.1735594,1.397213871);(745.1399045,0.6706376764);(746.1477291,0.8753314453);(788.1766896,0.6795573421);(800.1766896,0.8400739077);(801.1845142,0.6905525972);(803.1637791,1.837371926);(804.1667919,0.9165200341)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.47770637);(108.020578,0.6401429694);(109.0284026,1.094949958);(110.0362272,0.7795377894);(124.0154921,1.039399361);(125.0233167,1.961867083);(126.0311413,0.684913503);(151.0025816,0.8962715215);(152.0104062,1.016396788);(153.0182308,16.64165697);(154.0216295,1.341436426);(154.0260554,1.474730894);(195.0471913,0.6563783698);(196.0550159,0.7028215884);(197.0628405,0.9054720367);(198.0706651,0.7175671951);(210.0706651,0.6247231964);(211.0784897,1.050502204);(578.1054759,0.7714600808);(636.1657348,0.8852607828);(647.1579102,0.7055329597);(648.1657348,1.222820655);(649.1735594,1.429075128);(650.176511,0.6137636423);(745.1399045,0.6859305101);(746.1477291,0.8952919973);(788.1766896,0.6950535747);(800.1766896,0.8592304672);(801.1845142,0.7062995592);(803.1637791,1.882017982);(804.1667919,0.9387904324)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.671654431);(89.04171392,1.828081191);(91.05736312,0.8568114427);(108.020578,0.6758430758);(109.0284026,1.156014176);(110.0362272,0.8230117996);(124.0154921,1.097365581);(125.0233167,1.697802172);(126.0311413,0.7231104154);(151.0025816,0.9462556503);(152.0104062,1.073080178);(153.0182308,21.4773716);(154.0216295,1.731229568);(154.0260554,1.556975099);(169.0131449,0.7475018398);(170.0209695,0.6237240043);(197.0628405,0.656899929);(708.2052586,0.8303978862);(719.197434,0.6617165706);(720.2052586,1.146876384);(721.2079105,0.5903538271);(721.2130832,1.340318604);(722.2157362,0.690129154);(817.1794283,1.110822626);(818.1824505,0.5668696067);(818.1872529,1.212730648);(819.190276,0.6190567505);(819.1950775,0.5702880946);(875.2033029,3.559753745);(876.2060435,2.079741254);(877.206501,0.9518377158)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.70920288);(89.04171392,1.8467762);(91.05736312,0.8655736893);(108.020578,0.6827546357);(109.0284026,1.167836242);(110.0362272,0.8314283916);(124.0154921,1.108587872);(125.0233167,1.715164874);(126.0311413,0.7305053583);(151.0025816,0.9559326048);(152.0104062,1.084054113);(153.0182308,21.69252706);(154.0216295,1.748572635);(154.0260554,1.572897622);(169.0131449,0.7551462235);(170.0209695,0.6301025647);(197.0628405,0.6636177655);(708.2052586,0.8388900125);(719.197434,0.6684836648);(720.2052586,1.158605002);(721.2079105,0.5963911248);(721.2130832,1.354025473);(722.2157362,0.6971868117);(817.1794283,1.122182537);(818.1824505,0.5726667413);(818.1872529,1.225132729);(819.190276,0.6253875808);(819.1950775,0.5761201886);(875.2033029,3.598653889);(876.2060435,2.102468173);(877.206501,0.9622391727)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.858816898);(89.04171392,1.921267571);(91.05736312,0.9004873788);(108.020578,0.7102941551);(109.0284026,1.214941962);(110.0362272,0.8649648);(123.0440518,0.5682070877);(125.0233167,0.7777186211);(126.0311413,0.6489813545);(151.0025816,0.994491002);(152.0104062,1.127780406);(153.0182308,22.54902651);(154.0216295,1.817612608);(154.0260554,1.636341855);(169.0131449,0.7856057223);(170.0209695,0.6555183156);(708.2052586,0.872727392);(719.197434,0.6954475517);(720.2052586,1.205338371);(721.2079105,0.6204470946);(721.2130832,1.408641302);(722.2157362,0.7253084657);(801.1845142,0.7253610535);(817.1794283,1.167446774);(818.1824505,0.5957657669);(818.1872529,1.274549554);(819.190276,0.6506131486);(819.1950775,0.5993585121);(875.2033029,3.754099203);(876.2060435,2.193285138);(877.206501,1.003803484)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.767310769);(89.04171392,1.875707555);(91.05736312,0.8791336539);(108.020578,0.6934505808);(109.0284026,1.186131412);(110.0362272,0.8444534404);(124.0154921,1.125954865);(125.0233167,1.742034423);(126.0311413,0.7419493601);(151.0025816,0.9709081203);(152.0104062,1.101036764);(153.0182308,22.02533041);(154.0216295,1.775398962);(154.0260554,1.597538431);(169.0131449,0.7669762458);(170.0209695,0.6399736693);(708.2052586,0.8520319541);(719.197434,0.6789560427);(720.2052586,1.176755557);(721.2079105,0.6057341104);(721.2130832,1.375237459);(722.2157362,0.7081088494);(801.1845142,0.7210446344);(817.1794283,1.139762502);(818.1824505,0.5816380638);(818.1872529,1.244325499);(819.190276,0.6351848211);(819.1950775,0.5851456124);(875.2033029,3.658942225);(876.2060435,2.137690873);(877.206501,0.9783595887)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.8364506);(89.04171392,1.910131608);(91.05736312,0.8952680148);(108.020578,0.7061771804);(109.0284026,1.207899971);(110.0362272,0.8599513304);(124.0154921,1.14661903);(125.0233167,1.77400523);(126.0311413,0.7555660368);(151.0025816,0.9887267785);(152.0104062,1.121243617);(153.0182308,22.4210665);(154.0216295,1.807298118);(154.0260554,1.626857365);(169.0131449,0.7810522302);(170.0209695,0.6517188302);(377.1050937,0.6501926368);(708.2052586,0.8676689292);(719.197434,0.6914166303);(720.2052586,1.198352044);(721.2079105,0.6168508874);(721.2130832,1.400476599);(722.2157362,0.7211044658);(801.1845142,0.7211567487);(817.1794283,1.160680072);(818.1872529,1.267162068);(819.190276,0.6468420943);(819.1950775,0.5958845376);(875.2033029,3.730816108);(876.2060435,2.179682283);(877.206501,0.9975778487)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.84459748);(89.04171392,1.914187861);(91.05736312,0.8971691579);(108.020578,0.7076767804);(109.0284026,1.210465002);(110.0362272,0.8617774769);(125.0233167,0.7748527928);(126.0311413,0.6465899124);(151.0025816,0.9908263856);(152.0104062,1.123624629);(153.0182308,22.46767896);(154.0216295,1.811055415);(154.0260554,1.630312072);(169.0131449,0.7827108308);(170.0209695,0.6531027853);(377.1050937,0.6122578199);(708.2052586,0.8695114644);(719.197434,0.6928848855);(720.2052586,1.2008968);(721.2079105,0.6181607989);(721.2130832,1.403450576);(722.2157362,0.7226357646);(801.1845142,0.7358369283);(817.1794283,1.16314483);(818.1824505,0.5935704198);(818.1872529,1.269852946);(819.190276,0.6482156935);(819.1950775,0.597149926);(875.2033029,3.739295103);(876.2060435,2.184636029);(877.206501,0.9998450356)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.86759236);(89.04171392,1.925636788);(91.05736312,0.9025352064);(124.0154921,1.155926522);(125.0233167,1.788405427);(126.0311413,0.7616992205);(151.0025816,0.9967526063);(152.0104062,1.130345128);(153.0182308,22.59922413);(154.0216295,1.821658895);(154.0260554,1.640063114);(169.0131449,0.7873922938);(170.0209695,0.6570090511);(180.0601018,0.6330471779);(181.0679264,1.082808801);(182.075751,0.7708911853);(377.1050937,0.6159197883);(708.2052586,0.8672810285);(719.197434,0.6970290916);(720.2052586,1.208079471);(721.2079105,0.6218580735);(721.2130832,1.411844739);(722.2157362,0.7269579133);(817.1794283,1.170101703);(818.1824505,0.5971206172);(818.1872529,1.277448049);(819.190276,0.6520927292);(819.1950775,0.6007215328);(875.2033029,3.763238678);(876.2060435,2.198624761);(877.206501,1.006247276)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.83819371);(89.04171392,1.910999486);(91.05736312,0.8956747843);(124.0154921,1.147140002);(125.0233167,1.774811258);(126.0311413,0.755909332);(151.0025816,0.9891760115);(152.0104062,1.121753059);(153.0182308,22.43104004);(154.0216295,1.808102056);(154.0260554,1.627596536);(169.0131449,0.7814071052);(170.0209695,0.6520149419);(180.0601018,0.6282352096);(181.0679264,1.074578069);(182.075751,0.7650314261);(377.1050937,0.6112380101);(708.2052586,0.8606885832);(719.197434,0.6917307789);(720.2052586,1.198896521);(721.2079105,0.6171311567);(721.2130832,1.401112913);(722.2157362,0.7214321033);(817.1794283,1.161207433);(818.1824505,0.5925817367);(818.1872529,1.26773781);(819.190276,0.6471359903);(819.1950775,0.5961552807);(875.2033029,3.732630102);(876.2060435,2.180742086);(877.206501,0.99806289)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.581703931);(89.04171392,2.40545904);(91.05736312,1.467362178);(108.020578,0.6592858471);(109.0284026,1.127693414);(110.0362272,0.802849139);(115.0573631,0.8389705358);(125.0233167,0.7218683643);(153.0182308,1.953852328);(195.0471913,0.7437192335);(197.0628405,2.494295091);(198.0706651,0.626181278);(211.0421054,0.7147995053);(223.0421054,0.9553196935);(224.04993,0.8619582872);(225.0577546,4.841121481);(226.059997,0.8037392401);(226.0655792,0.6825335452);(375.0894445,0.7262830895);(376.0972691,0.6513417182);(635.1579102,0.6216423233);(636.1657348,0.8771433908);(647.1579102,0.8646034392);(648.1657348,1.064727605);(649.1735594,1.206091505);(817.1794283,1.083608995);(818.1872529,1.18302041);(875.2033029,7.728456953);(876.2060435,4.515253556);(877.206501,2.066501601);(878.2078543,0.6680059655)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.6308035626);(43.01783932,0.9713658064);(73.04679982,3.674716501);(89.04171392,2.683990505);(91.05736312,0.8575260026);(108.020578,0.6764067125);(109.0284026,1.156978264);(110.0362272,0.8236981715);(125.0233167,0.7406144228);(153.0182308,2.683124391);(197.0628405,1.508405873);(198.0706651,0.6424424573);(211.0421054,0.7323308096);(224.04993,0.8843423136);(225.0577546,6.363657357);(226.059997,1.056515757);(226.0655792,0.7012779414);(375.0894445,0.7451437932);(376.0972691,0.6682562841);(635.1579102,0.6377856313);(636.1657348,0.8999217562);(647.1579102,0.8870561571);(648.1657348,1.092377309);(649.1735594,1.23741226);(817.1794283,1.111749025);(818.1872529,1.213742036);(819.190276,0.6195730287);(875.2033029,7.929155742);(876.2060435,4.632509294);(877.206501,2.120166178);(878.2078543,0.685353282)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6332343588);(73.04679982,3.739115321);(99.00766752,0.722657119);(109.0284026,1.01062955);(110.0362272,0.7195067859);(124.0154921,0.730755714);(125.0233167,2.621205288);(126.0311413,0.7460925776);(137.0233167,0.6748187696);(138.0311413,1.401585211);(139.0389659,1.258719409);(151.0025816,0.8272510332);(152.0104062,0.9381256384);(153.0182308,7.066785824);(154.0260554,1.361164141);(169.0131449,0.6534932384);(303.0499207,0.7836625779);(304.0577453,0.6978966903);(305.0655699,0.7865593404);(706.1896094,0.752896247);(708.2052586,0.9572720692);(720.2052586,1.00264096);(721.2130832,1.171755169);(722.1845235,0.8036728177);(817.1794283,1.109472522);(818.1872529,1.335197897);(819.190276,0.6815720151);(872.2162134,0.6165744232);(875.2033029,6.926179468);(876.2060435,4.046533048);(877.206501,1.851981715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.363252045);(108.020578,0.6190753104);(109.0284026,1.058914208);(110.0362272,0.7538825264);(124.0154921,1.005191829);(125.0233167,6.243668172);(126.0311413,0.6623724071);(137.0233167,0.7070594591);(138.0311413,1.218530971);(139.0389659,1.318857009);(151.0025816,0.8667744503);(152.0104062,0.9829462907);(153.0182308,5.329542802);(154.0260554,1.426196224);(169.0131449,0.684715062);(377.1050937,0.6064698065);(708.2052586,0.8817769059);(719.197434,0.6061353679);(720.2052586,1.050543949);(721.2130832,1.227737896);(722.1845235,0.8420697428);(722.2157362,0.6321614227);(817.1794283,1.130280627);(818.1872529,1.362831983);(819.190276,0.6956782532);(872.2162134,0.7711742701);(873.224038,0.6096626187);(875.2033029,7.257090242);(876.2060435,4.239863497);(877.206501,1.940463497);(878.2078543,0.6272635797)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6424836517);(73.04679982,3.366515007);(99.00766752,0.7332125592);(108.020578,0.6196759253);(109.0284026,1.059941546);(110.0362272,0.7546139285);(124.0154921,0.7664117295);(125.0233167,2.691677485);(126.0311413,0.7824969299);(137.0233167,0.7077454345);(138.0311413,1.219713166);(139.0389659,1.320136539);(151.0025816,0.867615378);(152.0104062,0.9838999261);(153.0182308,7.219698268);(154.0260554,1.427579892);(169.0131449,0.6853793593);(708.2052586,0.9271937958);(720.2052586,1.051563166);(721.2130832,1.228929023);(722.1845235,0.7729220169);(722.2157362,0.6327747334);(817.1794283,1.131377203);(818.1872529,1.364154176);(819.190276,0.6963531867);(860.2162134,0.7299284581);(872.2162134,0.6466591516);(875.2033029,7.26413093);(876.2060435,4.24397693);(877.206501,1.942346097);(878.2078543,0.6278721387)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.223193296);(108.020578,0.5932946337);(109.0284026,1.014816948);(110.0362272,0.7224879588);(124.0154921,0.9633317758);(125.0233167,5.993330258);(126.0311413,0.6347886727);(151.0025816,0.8306786288);(152.0104062,0.942012627);(153.0182308,5.092820894);(154.0260554,1.366803929);(169.0131449,0.6562008936);(195.0471913,1.114108942);(196.0550159,0.6513861697);(197.0628405,0.8392058119);(198.0706651,0.6650526313);(209.0628405,0.7784892974);(211.0784897,0.9736220655);(650.1449997,0.6390718466);(708.2052586,0.7289718981);(720.2052586,1.006795259);(721.2130832,1.176610168);(722.2157362,0.60583579);(817.1794283,1.083211395);(818.1872529,1.306078418);(819.190276,0.6667075354);(872.2162134,0.6191291106);(875.2033029,6.954877096);(876.2060435,4.063299276);(877.206501,1.859655135);(878.2078543,0.601141912)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.255133066);(108.020578,0.5991738016);(109.0284026,1.02487313);(110.0362272,0.7296473493);(124.0154921,0.9728777736);(125.0233167,5.94017911);(126.0311413,0.6410790199);(151.0025816,0.8389101193);(152.0104062,0.9513473658);(153.0182308,5.037265142);(154.0260554,1.380348076);(169.0131449,0.6627034221);(196.0550159,0.6578409873);(197.0628405,0.8475218013);(198.0706651,0.6716428748);(211.0784897,1.132818412);(634.1500856,0.7164977895);(650.1449997,0.9174266927);(708.2052586,0.7361955403);(720.2052586,1.016771952);(721.2130832,1.188269618);(722.2157362,0.6118392326);(817.1794283,1.093945322);(818.1872529,1.319020815);(819.190276,0.6733141778);(872.2162134,0.6252642815);(873.224038,0.5900637012);(875.2033029,7.023795451);(876.2060435,4.103563956);(877.206501,1.87808312);(878.2078543,0.6070988413)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.331148898);(124.0154921,0.9955970023);(125.0233167,6.186354579);(126.0311413,0.6560498839);(137.0233167,0.700310386);(138.0311413,1.206899765);(139.0389659,1.306268164);(151.0025816,0.8585008546);(152.0104062,0.9735638034);(153.0182308,5.275181133);(154.0260554,1.412582797);(169.0131449,0.6781792722);(181.0679264,0.9326208678);(182.075751,0.6639669032);(305.0655699,0.6751582839);(706.1896094,0.7978558629);(707.197434,0.6487806194);(708.2052586,0.9870331432);(720.2052586,1.040516224);(721.2130832,1.216018807);(722.1845235,0.8340319602);(722.2157362,0.6261272716);(817.1794283,1.119491794);(818.1872529,1.349823384);(819.190276,0.6890378168);(860.2162134,0.7222603713);(872.2162134,0.6398658303);(875.2033029,7.18781936);(876.2060435,4.199392857);(877.206501,1.92194125);(878.2078543,0.6212761798)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.337019448);(124.0154921,0.9973515628);(125.0233167,6.196838205);(126.0311413,0.6572060537);(137.0233167,0.701544557);(138.0311413,1.209026708);(139.0389659,1.308570226);(151.0025816,0.8600138077);(152.0104062,0.9752795343);(153.0182308,5.285117469);(154.0260554,1.41507222);(169.0131449,0.6793744411);(181.0679264,0.9342644442);(182.075751,0.6651370254);(305.0655699,0.6763481289);(706.1896094,0.7992619402);(707.197434,0.6499239784);(708.2052586,0.9887726114);(720.2052586,1.042349946);(721.2130832,1.218161821);(722.1845235,0.8355017913);(722.2157362,0.6272307081);(817.1794283,1.121464696);(818.1872529,1.352202205);(819.190276,0.6902521219);(860.2162134,0.7235332251);(872.2162134,0.6409934786);(875.2033029,7.200486598);(876.2060435,4.206793531);(877.206501,1.925328325);(878.2078543,0.6223710672)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.114791397);(109.0284026,0.9806867935);(110.0362272,0.6981893643);(115.0573631,0.8027525851);(124.0154921,0.7091050111);(125.0233167,0.9135703764);(126.0311413,0.7239874768);(137.0233167,0.6548253568);(138.0311413,1.12851185);(139.0389659,1.22142629);(153.0182308,1.869505471);(195.0471913,0.6751100546);(196.0550159,0.826397692);(197.0628405,2.258427215);(223.0421054,0.8307837888);(224.04993,0.7495930174);(225.0577546,4.465439315);(226.059997,0.7413672257);(305.0655699,0.631306879);(636.1657348,0.7627985841);(647.1579102,0.7518933462);(648.1657348,0.925929236);(649.1735594,1.048864875);(722.1845235,0.7798617396);(817.1794283,1.04678101);(818.1872529,1.262152607);(819.190276,0.6442849388);(860.2162134,0.6753496946);(875.2033029,6.72097183);(876.2060435,3.926643072);(877.206501,1.797111523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.28894486);(109.0284026,1.035518717);(110.0362272,0.7372263593);(124.0154921,0.7487523191);(125.0233167,0.9646497025);(126.0311413,0.7644668896);(137.0233167,0.6914377939);(138.0311413,1.191608931);(139.0389659,1.289718381);(153.0182308,1.150189192);(197.0628405,4.043262691);(198.0649975,0.6245002663);(211.0421054,0.6450181078);(225.0577546,4.214735931);(226.059997,0.6997446083);(226.0655792,0.6103142646);(305.0655699,0.6666043567);(636.1657348,0.8372109637);(647.1579102,0.6672383332);(648.1657348,1.1564489);(649.1735594,1.351508378);(706.1896094,0.6432065788);(722.1845235,0.8234651807);(817.1794283,1.105308377);(818.1872529,1.332721778);(819.190276,0.6803080426);(872.2162134,0.6317590413);(875.2033029,7.096753183);(876.2060435,4.146188591);(877.206501,1.897591189);(878.2078543,0.6134049126)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6245030487);(73.04679982,3.286717621);(99.00766752,0.7126928091);(109.0284026,1.034817474);(110.0362272,0.7367271173);(124.0154921,0.7482452719);(125.0233167,2.620576832);(126.0311413,0.7639492006);(137.0233167,0.6909695594);(138.0311413,1.190801986);(139.0389659,1.288844997);(151.0025816,0.8470500639);(152.0104062,0.9605782889);(153.0182308,7.006423207);(154.0260554,1.393741593);(169.0131449,0.6691336332);(706.1896094,0.7709157058);(707.197434,0.619694271);(708.2052586,0.9801829612);(720.2052586,1.026637689);(721.2130832,1.199799397);(722.1845235,0.8229075387);(722.2157362,0.6177759085);(817.1794283,1.104559874);(818.1872529,1.331819273);(819.190276,0.6798473451);(872.2162134,0.6313312207);(875.2033029,7.091947336);(876.2060435,4.143380835);(877.206501,1.89630616);(878.2078543,0.6129895212)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6354161995);(73.04679982,3.347259383);(99.00766752,0.7251470703);(108.020578,0.6161315341);(109.0284026,1.053878945);(110.0362272,0.7502977258);(124.0154921,0.7620280462);(125.0233167,2.667282407);(126.0311413,0.7780212433);(137.0233167,0.7036973077);(138.0311413,1.212736712);(139.0389659,1.312585688);(151.0025816,0.8626528352);(152.0104062,0.9782722648);(153.0182308,7.140399972);(154.0260554,1.419414493);(169.0131449,0.6814591609);(708.2052586,0.9218904793);(720.2052586,1.045548488);(721.2130832,1.221899857);(722.1845235,0.7685010965);(722.2157362,0.6291554204);(817.1794283,1.124906009);(818.1872529,1.356351556);(819.190276,0.6923702208);(860.2162134,0.72575345);(872.2162134,0.6429604231);(875.2033029,7.22258192);(876.2060435,4.219702444);(877.206501,1.931236363);(878.2078543,0.6242808672)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.205475062);(108.020578,0.5900332306);(109.0284026,1.009238392);(110.0362272,0.7185163663);(124.0154921,0.9580362395);(125.0233167,5.961606948);(126.0311413,0.6312991725);(151.0025816,0.8261123009);(152.0104062,0.9368342843);(153.0182308,5.06295693);(154.0260554,1.359290464);(169.0131449,0.6525936882);(195.0471913,1.108150394);(196.0550159,0.6478054313);(197.0628405,0.8345926091);(198.0706651,0.6613967669);(209.0628405,0.7742098597);(211.0784897,0.9682699624);(650.1449997,0.6355588013);(708.2052586,0.7249646627);(720.2052586,1.001260799);(721.2130832,1.170142218);(722.2157362,0.6025054468);(817.1794283,1.077256868);(818.1872529,1.298898767);(819.190276,0.6630425738);(872.2162134,0.6157256926);(875.2033029,6.916645404);(876.2060435,4.040962891);(877.206501,1.849432414);(878.2078543,0.5978373715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.224983648);(108.020578,0.5936241847);(109.0284026,1.015380637);(110.0362272,0.7228892713);(124.0154921,0.9638668672);(125.0233167,5.784610721);(126.0311413,0.6351412719);(151.0025816,0.8311400368);(152.0104062,0.9425358765);(153.0182308,4.885585249);(154.0260554,1.367563133);(169.0131449,0.6565653864);(196.0550159,0.6517479881);(197.0628405,0.8396719565);(198.0706651,0.6654220409);(211.0784897,1.122326117);(634.1500856,0.7098615042);(650.1449997,0.9089293807);(708.2052586,0.7293768122);(720.2052586,1.007354492);(721.2130832,1.177263727);(722.2157362,0.606172307);(817.1794283,1.083813074);(818.1872529,1.306803891);(819.190276,0.6670778641);(872.2162134,0.6194730115);(873.224038,0.584598463);(875.2033029,6.958740246);(876.2060435,4.065556272);(877.206501,1.860688097);(878.2078543,0.6014758217)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.05699708);(109.0284026,0.9624903508);(110.0362272,0.6852346036);(115.0573631,0.7885635966);(124.0154921,0.6959477128);(125.0233167,0.896619265);(126.0311413,0.7105540373);(137.0233167,0.6426752063);(138.0311413,1.107572543);(139.0389659,1.198762975);(153.0182308,1.836461178);(195.0471913,0.6628570367);(196.0550159,0.8110640519);(197.0628405,2.217384227);(211.0421054,0.6150130618);(223.0421054,0.8153687656);(224.04993,0.7356844724);(225.0577546,4.374803675);(226.059997,0.7263195925);(636.1657348,0.7486450125);(647.1579102,0.737942119);(648.1657348,0.9087488085);(649.1735594,1.029403401);(706.1896094,0.5978454235);(722.1845235,0.7653915646);(817.1794283,1.027358203);(818.1872529,1.238733624);(819.190276,0.6323303636);(875.2033029,6.596265574);(876.2060435,3.853785014);(877.206501,1.763766487)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.237386043);(109.0284026,1.01928551);(110.0362272,0.7256693036);(124.0154921,0.7370145779);(125.0233167,0.9495274673);(126.0311413,0.7524828004);(137.0233167,0.680598538);(138.0311413,1.172928793);(139.0389659,1.269500239);(153.0182308,1.133056131);(197.0628405,3.981981034);(198.0649975,0.6150350365);(211.0421054,0.635410006);(224.04993,0.8467896753);(225.0577546,4.143419169);(226.059997,0.6879043601);(305.0655699,0.63206732);(636.1657348,0.8240865093);(647.1579102,0.6567784378);(648.1657348,1.138319944);(649.1735594,1.330321592);(706.1896094,0.6331234148);(722.1845235,0.8105562107);(817.1794283,1.08798112);(818.1872529,1.311829498);(819.190276,0.6696432612);(872.2162134,0.6218553335);(875.2033029,6.985501637);(876.2060435,4.081191278);(877.206501,1.867843789);(878.2078543,0.6037889315)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.285903923);(124.0154921,0.9820744121);(125.0233167,6.105511551);(126.0311413,0.6471391563);(137.0233167,0.6907984948);(138.0311413,1.190507177);(139.0389659,1.288525916);(151.0025816,0.8468403582);(152.0104062,0.9603404768);(153.0182308,5.198668806);(154.0260554,1.393396542);(169.0131449,0.6689679745);(181.0679264,0.9199536443);(182.075751,0.6549486435);(305.0655699,0.6415399518);(706.1896094,0.7870190707);(707.197434,0.6399686258);(708.2052586,0.9736268707);(720.2052586,1.026383523);(721.2130832,1.199502361);(722.1845235,0.8227038099);(722.2157362,0.6176229646);(817.1794283,1.104286416);(818.1872529,1.331489552);(819.190276,0.679679034);(872.2162134,0.6311749208);(873.224038,0.5956415885);(875.2033029,7.09019157);(876.2060435,4.142355051);(877.206501,1.895836688);(878.2078543,0.6128377623)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.291731625);(124.0154921,0.9838161664);(125.0233167,6.097573473);(126.0311413,0.6482868874);(137.0233167,0.6920236578);(138.0311413,1.192618597);(139.0389659,1.290811176);(151.0025816,0.8483422686);(152.0104062,0.962043685);(153.0182308,5.190306361);(154.0260554,1.395867795);(169.0131449,0.6701544201);(181.0679264,0.9215852245);(182.075751,0.6561102252);(305.0655699,0.6426777525);(706.1896094,0.7884148853);(707.197434,0.6411036397);(708.2052586,0.9753536429);(720.2052586,1.028203861);(721.2130832,1.201629734);(722.1845235,0.8241629131);(722.2157362,0.6187183474);(817.1794283,1.106244919);(818.1872529,1.33385101);(819.190276,0.6808844762);(872.2162134,0.6322943387);(873.224038,0.5966979863);(875.2033029,7.102766352);(876.2060435,4.149701709);(877.206501,1.899199042);(878.2078543,0.6139246583)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.084230431);(109.0284026,0.9710647252);(110.0362272,0.6913390368);(115.0573631,0.7952526273);(124.0154921,0.702147584);(125.0233167,0.9046068249);(126.0311413,0.7168840295);(137.0233167,0.6484004978);(138.0311413,1.117439387);(139.0389659,1.209442191);(153.0182308,1.852039054);(195.0471913,0.6686319688);(196.0550159,1.033607368);(197.0628405,2.236727838);(223.0421054,0.822632503);(224.04993,0.7422383398);(225.0577546,4.417479006);(226.059997,0.7334046943);(375.0894445,0.7098754215);(376.0972691,0.6593532499);(636.1657348,0.7553143392);(647.1579102,0.7445160987);(648.1657348,0.9168444248);(649.1735594,1.038573873);(722.1845235,0.7722100785);(817.1794283,1.036510454);(818.1872529,1.24976892);(819.190276,0.6379634978);(875.2033029,6.655028605);(876.2060435,3.888116574);(877.206501,1.779479054)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.18002592);(109.0284026,1.001225773);(110.0362272,0.7128118685);(115.0573631,0.6425647221);(124.0154921,0.7239561268);(125.0233167,0.9327037052);(126.0311413,0.7391502829);(137.0233167,0.6685396685);(138.0311413,1.152146798);(139.0389659,1.247007188);(153.0182308,0.9112881282);(195.0471913,0.8805724475);(196.0550159,0.8437053228);(197.0628405,4.183128574);(198.0649975,0.6461031866);(223.0421054,0.7334758635);(224.04993,0.8317862251);(225.0577546,3.42405747);(375.0894445,0.6604385972);(636.1657348,0.8094853146);(647.1579102,0.6451416136);(648.1657348,1.11815115);(649.1735594,1.306750905);(722.1845235,0.730105775);(817.1794283,1.068704231);(818.1872529,1.288586455);(819.190276,0.6577784976);(860.2162134,0.689493857);(875.2033029,6.861732266);(876.2060435,4.008880583);(877.206501,1.834749265)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.274265982);(109.0284026,1.030897097);(110.0362272,0.733936047);(115.0573631,0.8223481391);(153.0182308,1.915140946);(195.0471913,1.245511055);(196.0550159,0.8687085285);(197.0628405,2.347807543);(211.0421054,0.6565174486);(211.0784897,1.139476855);(223.0421054,0.8733191896);(224.04993,0.787971522);(225.0577546,4.625138372);(226.059997,0.7678809993);(226.0655792,0.6209084677);(375.0894445,0.7536145552);(376.0972691,0.6999794487);(634.1500856,0.720709197);(635.1579102,0.744565594);(636.1657348,1.067416493);(647.1579102,0.7903896256);(648.1657348,0.9733360002);(649.1735594,1.102565836);(650.1449997,0.9228191136);(817.1794283,1.100375279);(818.1872529,1.326773712);(819.190276,0.6772717622);(872.2162134,0.6289394397);(875.2033029,7.065079689);(876.2060435,4.127683751);(877.206501,1.889122056)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.167420388);(109.0284026,0.9972569424);(110.0362272,0.7099863027);(115.0573631,0.7622794052);(153.0182308,1.775248745);(195.0471913,1.192858105);(196.0550159,1.480475731);(197.0628405,3.055312382);(198.0706651,1.207297828);(211.0421054,0.6361400746);(211.0784897,1.102293535);(223.0421054,0.8448211054);(224.04993,0.7622584963);(225.0577546,4.296139604);(226.059997,0.7132595194);(226.0655792,0.9104799544);(375.0894445,0.7290226633);(376.0972691,0.6771377735);(634.1500856,0.8225116176);(635.1579102,0.7202689872);(636.1657348,1.03258464);(647.1579102,0.7645976925);(648.1657348,0.9415741752);(649.1735594,1.066586993);(650.1449997,0.8927057518);(817.1794283,1.064467918);(818.1872529,1.283478535);(819.190276,0.6551710825);(875.2033029,6.834532556);(876.2060435,3.992989495);(877.206501,1.827476371)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.229902047);(115.0573631,0.6521412831);(124.0154921,0.7353107915);(125.0233167,0.9473324063);(126.0311413,0.7507432555);(137.0233167,0.6790251709);(138.0311413,1.170217286);(139.0389659,1.266565484);(153.0182308,0.9248696492);(181.0679264,0.9042748142);(182.075751,0.643786311);(195.0471913,0.8939863235);(197.0628405,4.246491336);(198.0649975,0.6558898526);(211.0421054,0.6340141429);(223.0421054,0.7449798375);(224.04993,0.8448321174);(225.0577546,3.483340423);(305.0655699,0.6306061444);(636.1657348,0.8151966448);(647.1579102,0.6552601365);(648.1657348,1.135688444);(649.1735594,1.327246233);(706.1896094,0.6316597978);(722.1845235,0.8086824151);(817.1794283,1.08546599);(818.1872529,1.308796889);(819.190276,0.6680952198);(875.2033029,6.969352971);(876.2060435,4.071756623);(877.206501,1.863525819)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.22229873);(115.0573631,0.6506822974);(124.0154921,0.7335798407);(125.0233167,0.9451023482);(126.0311413,0.7489759761);(137.0233167,0.6774267187);(138.0311413,1.167462548);(139.0389659,1.263583939);(153.0182308,0.9228005092);(181.0679264,0.9021461154);(182.075751,0.6422708124);(195.0471913,0.891942174);(197.0628405,4.236836109);(198.0649975,0.654398559);(211.0421054,0.6325957116);(223.0421054,0.7432261254);(224.04993,0.8428433491);(225.0577546,3.474293037);(305.0655699,0.6291216725);(636.1657348,0.8132776395);(647.1579102,0.6537176282);(648.1657348,1.133014988);(649.1735594,1.324121843);(706.1896094,0.6301728456);(722.1845235,0.8067787446);(817.1794283,1.08291076);(818.1872529,1.305715929);(819.190276,0.6665224972);(875.2033029,6.952946838);(876.2060435,4.062171546);(877.206501,1.859139005)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.543499392);(89.04171392,0.7881690752);(109.0284026,1.115664779);(110.0362272,0.7942854826);(113.0417139,0.7475992049);(115.0573631,1.06282482);(124.0154921,0.8067035174);(125.0233167,1.039310715);(126.0311413,0.8236343488);(137.0233167,0.7449530187);(138.0311413,1.283835912);(139.0389659,1.389538741);(225.0577546,2.215234041);(268.0945397,0.8358999854);(269.1023643,2.421859313);(295.0816292,0.839897404);(296.0894538,0.7578124235);(297.0972784,5.225859841);(298.0991502,1.313987956);(298.105103,1.221560933);(305.0655699,0.6918328966);(564.126211,0.9709824758);(575.1183864,0.9569820571);(576.126211,1.178486447);(577.1340356,1.33495178);(706.1896094,0.6929888513);(722.1845235,0.8871989318);(818.1872529,0.8110704462);(875.2033029,3.823010366);(876.2060435,2.233545616);(877.206501,1.022229546)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.184174788);(109.0284026,1.002532037);(110.0362272,0.7137418491);(113.0417139,0.6628932776);(115.0573631,1.08467654);(124.0154921,0.7249006469);(125.0233167,0.9339205709);(126.0311413,0.7401146262);(137.0233167,0.6694118886);(138.0311413,1.153649963);(139.0389659,1.248634114);(225.0577546,2.431952693);(268.0945397,0.7511364796);(269.1023643,1.162120508);(296.0894538,0.6809672998);(297.0972784,3.607097298);(298.0991502,0.9069669968);(298.105103,1.097689909);(305.0655699,0.6216783533);(564.126211,0.8725210807);(575.1183864,0.8599403589);(576.126211,1.058983344);(577.1340356,1.199582484);(706.1896094,0.6227170897);(722.1845235,0.7972335135);(817.1794283,1.070098532);(818.1872529,1.290267629);(819.190276,0.658636678);(875.2033029,6.870684526);(876.2060435,4.014110828);(877.206501,1.837142998)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.250828464);(109.0284026,1.023517834);(110.0362272,0.7286824604);(124.0154921,0.740074843);(125.0233167,0.9534701381);(126.0311413,0.7556072935);(137.0233167,0.68342455);(138.0311413,1.17779908);(139.0389659,1.274771515);(153.0182308,1.137525551);(196.0550159,0.64410942);(197.0628405,3.997964218);(198.0649975,0.6175037117);(211.0421054,0.6379164261);(224.04993,0.8503057536);(225.0577546,4.161998352);(226.059997,0.6909889385);(375.0894445,0.6751431103);(636.1657348,0.8275083185);(647.1579102,0.6595055428);(648.1657348,1.143046527);(649.1735594,1.335845413);(722.1845235,0.8139218387);(817.1794283,1.092498684);(818.1872529,1.317276536);(819.190276,0.6724237841);(872.2162134,0.7453961923);(875.2033029,7.014507152);(876.2060435,4.098137384);(877.206501,1.875599534);(878.2078543,0.6062960111)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.224693363);(109.0284026,1.015289241);(110.0362272,0.7228242031);(124.0154921,0.7341249964);(125.0233167,0.9458046957);(126.0311413,0.7495325734);(137.0233167,0.6779301445);(138.0311413,1.168330141);(139.0389659,1.264522964);(153.0182308,1.128834375);(197.0628405,3.966885522);(198.0649975,0.612703466);(211.0421054,0.6330424747);(224.04993,0.8434697033);(225.0577546,4.125885649);(226.059997,0.6849933862);(375.0894445,0.6697152836);(636.1657348,0.8208555487);(647.1579102,0.6542034347);(648.1657348,1.133856982);(649.1735594,1.325105857);(722.1845235,0.7403610241);(817.1794283,1.083715519);(818.1872529,1.306686264);(819.190276,0.6670178196);(860.2162134,0.6991786609);(872.2162134,0.6194172519);(875.2033029,6.958113881);(876.2060435,4.065190326);(877.206501,1.860520614);(878.2078543,0.6014216821)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.268820128);(108.020578,0.6016931852);(109.0284026,1.029182479);(110.0362272,0.7327153432);(153.0182308,1.143504787);(195.0471913,1.129445393);(196.0550159,1.084516127);(197.0628405,4.8704355);(198.0649975,0.7522608594);(198.0706651,1.245947477);(209.0628405,0.7895094248);(211.0421054,0.6412695397);(211.0784897,0.9874044505);(224.04993,0.8550117588);(225.0577546,4.186881234);(226.059997,0.695120078);(226.0655792,0.783127241);(375.0894445,0.6788796803);(636.1657348,0.8320881516);(647.1579102,0.6631555669);(648.1657348,1.149372702);(649.1735594,1.343238631);(650.1449997,0.6481184104);(817.1794283,1.098545103);(818.1872529,1.324566984);(819.190276,0.6761453041);(872.2162134,0.6278933694);(875.2033029,7.053328843);(876.2060435,4.120818468);(877.206501,1.885980013);(878.2078543,0.6096515478)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8933202813);(73.04679982,3.363518425);(89.04171392,0.7857381953);(108.020578,0.6191243432);(109.0284026,1.058998077);(110.0362272,0.7539422363);(153.0182308,2.467545615);(197.0628405,1.380664589);(211.0421054,0.6734908317);(211.0784897,1.170537586);(224.04993,0.8094506516);(225.0577546,5.784195316);(226.059997,0.9603115242);(226.0655792,0.6387459659);(375.0894445,0.7741571563);(376.0972691,0.7190600231);(634.1500856,0.8734341015);(635.1579102,0.7648615317);(636.1657348,1.096512947);(647.1579102,0.8119346697);(648.1657348,0.9998679363);(649.1735594,1.132620417);(650.1449997,0.9479740219);(817.1794283,1.130370149);(818.1872529,1.362939924);(819.190276,0.6957333532);(872.2162134,0.6460835514);(875.2033029,7.257665028);(876.2060435,4.240199308);(877.206501,1.940617188);(878.2078543,0.627313261)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.340102833);(124.0154921,0.7603988053);(125.0233167,0.9796543698);(126.0311413,0.7763578085);(137.0233167,0.7021927799);(138.0311413,1.210143842);(139.0389659,1.309779337);(153.0182308,1.139575855);(181.0679264,0.9351276989);(182.075751,0.6657516079);(197.0628405,4.039410621);(198.0649975,0.6239052967);(211.0421054,0.6545372441);(225.0577546,4.198505028);(226.059997,0.6970498992);(226.0655792,0.6203155617);(305.0655699,0.6521217483);(636.1657348,0.8430102781);(647.1579102,0.6776169081);(648.1657348,1.174436913);(649.1735594,1.372530448);(706.1896094,0.6532113512);(722.1845235,0.8362737899);(817.1794283,1.122500923);(818.1872529,1.353451632);(819.190276,0.6908899106);(872.2162134,0.6415857527);(875.2033029,7.207139803);(876.2060435,4.210680582);(877.206501,1.927107317);(878.2078543,0.6229461343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.316112674);(124.0154921,0.7549372704);(125.0233167,0.9726180403);(126.0311413,0.7707816487);(137.0233167,0.6971493075);(138.0311413,1.20145203);(139.0389659,1.300371898);(153.0182308,1.131807046);(181.0679264,0.9284111805);(182.075751,0.6609698728);(197.0628405,4.011372143);(198.0649975,0.6195746266);(211.0421054,0.65007508);(225.0577546,4.165827535);(226.059997,0.6916246723);(226.0655792,0.6156237802);(305.0655699,0.6474379091);(636.1657348,0.8369553895);(647.1579102,0.6727499509);(648.1657348,1.166001565);(649.1735594,1.362672302);(706.1896094,0.648519686);(722.1845235,0.8302672859);(817.1794283,1.114438604);(818.1872529,1.343730518);(819.190276,0.6859276207);(872.2162134,0.6369775879);(875.2033029,7.155374802);(876.2060435,4.180437533);(877.206501,1.913265943);(878.2078543,0.6184718478)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.308743214);(124.0154921,0.9889005044);(125.0233167,6.127884913);(126.0311413,0.6516372183);(137.0233167,0.6956000192);(138.0311413,1.198782021);(139.0389659,1.297482057);(151.0025816,0.8527264808);(152.0104062,0.9670155033);(153.0182308,5.218976471);(154.0260554,1.403081606);(169.0131449,0.6736177618);(180.0601018,0.7386060948);(181.0679264,0.9263479545);(182.075751,0.6595009868);(706.1896094,0.7924893942);(707.197434,0.6444168477);(708.2052586,0.9803942468);(720.2052586,1.033517594);(721.2130832,1.207839727);(722.1845235,0.828422167);(722.2157362,0.6219158688);(817.1794283,1.111961965);(818.1872529,1.34074432);(819.190276,0.6844032706);(872.2162134,0.6355620204);(873.224038,0.599781707);(875.2033029,7.139473275);(876.2060435,4.171147266);(877.206501,1.909014056);(878.2078543,0.617097406)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6417915994);(73.04679982,3.362692004);(99.00766752,0.732422778);(124.0154921,0.765541395);(125.0233167,2.688720432);(126.0311413,0.7816083292);(137.0233167,0.7069417213);(138.0311413,1.218328064);(139.0389659,1.318637397);(151.0025816,0.8666301171);(152.0104062,0.9827826128);(153.0182308,7.211190675);(154.0260554,1.425958738);(169.0131449,0.6846010449);(181.0679264,0.941451983);(182.075751,0.6702540971);(375.0894445,0.6983753108);(708.2052586,0.9261408778);(720.2052586,1.050369015);(721.2130832,1.227533456);(722.1845235,0.7720442894);(722.2157362,0.6320561567);(817.1794283,1.130092415);(818.1872529,1.362605048);(819.190276,0.6955624105);(860.2162134,0.7290995539);(872.2162134,0.6459248077);(875.2033029,7.255881809);(876.2060435,4.239157485);(877.206501,1.940140376);(878.2078543,0.6271591293)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.216508762);(124.0154921,0.9613339362);(125.0233167,5.981363483);(126.0311413,0.6334721938);(151.0025816,0.8289558966);(152.0104062,0.9400590009);(153.0182308,5.081551966);(154.0260554,1.363969334);(169.0131449,0.6548400082);(181.0679264,0.9005250997);(182.075751,0.6411167521);(195.0471913,1.037391608);(196.0550159,0.6500352694);(197.0628405,0.8374653953);(198.0706651,0.6636733884);(209.0628405,0.6001208047);(211.0784897,1.119376773);(634.1500856,0.7079960699);(650.1449997,0.906540819);(708.2052586,0.7212800027);(720.2052586,1.004707281);(721.2130832,1.174170014);(722.2157362,0.604579356);(817.1794283,1.080964939);(818.1872529,1.303369761);(819.190276,0.6653248604);(872.2162134,0.6178451078);(875.2033029,6.940453478);(876.2060435,4.054872459);(877.206501,1.855798423);(878.2078543,0.5998952126)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.27547382);(124.0154921,0.9789571155);(125.0233167,5.871788859);(126.0311413,0.6450850098);(151.0025816,0.844152321);(152.0104062,0.957292168);(153.0182308,4.967667675);(154.0260554,1.388973628);(169.0131449,0.6668445391);(181.0679264,0.9170335312);(182.075751,0.6528697082);(196.0550159,0.6619517198);(197.0628405,0.8528178159);(198.0706651,0.6758398529);(211.0784897,1.139897195);(634.1500856,0.720975058);(650.1449997,0.9231595306);(708.2052586,0.7345025119);(719.197434,0.590315713);(720.2052586,1.023125581);(721.2130832,1.195694905);(722.2157362,0.6156625083);(817.1794283,1.100781194);(818.1872529,1.327263143);(819.190276,0.6775215996);(872.2162134,0.629171448);(873.224038,0.5937509054);(875.2033029,7.067685912);(876.2060435,4.129206404);(877.206501,1.889818931);(878.2078543,0.6108924951)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.882689707);(124.0154921,0.9961941597);(125.0233167,6.292285454);(126.0311413,0.6564433816);(137.0233167,0.700730431);(138.0311413,1.207623661);(139.0389659,1.307051661);(151.0025816,0.8590157819);(152.0104062,0.9741477454);(153.0182308,5.380118702);(154.0260554,1.413430062);(169.0131449,0.678586043);(253.1074502,0.6309250761);(305.0655699,0.6507636746);(706.1896094,0.7983344155);(707.197434,0.649169757);(708.2052586,0.9876251641);(719.197434,0.6007097312);(720.2052586,1.041140324);(721.2130832,1.216748173);(722.1845235,0.8345322111);(722.2157362,0.6265028216);(817.1794283,1.152073999);(818.1872529,1.386466767);(819.190276,0.7077429873);(872.2162134,0.6402496207);(873.224038,0.6042054089);(875.2033029,7.192130602);(876.2060435,4.201911646);(877.206501,1.923094027);(878.2078543,0.6216488202)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.309708712);(124.0154921,0.9891890677);(125.0233167,6.148055428);(126.0311413,0.6518273674);(137.0233167,0.6958029968);(138.0311413,1.199131828);(139.0389659,1.297860665);(151.0025816,0.8529753082);(152.0104062,0.9672976805);(153.0182308,5.238909281);(154.0260554,1.403491028);(169.0131449,0.6738143249);(180.0601018,0.7388216217);(181.0679264,0.9266182648);(182.075751,0.6596934306);(706.1896094,0.7927206443);(707.197434,0.6446048899);(708.2052586,0.980680328);(720.2052586,1.033819177);(721.2130832,1.208192177);(722.1845235,0.8286639023);(722.2157362,0.6220973452);(817.1794283,1.112286438);(818.1872529,1.341135552);(819.190276,0.6846029809);(872.2162134,0.6357474788);(873.224038,0.5999567246);(875.2033029,7.141556589);(876.2060435,4.172364416);(877.206501,1.90957111);(878.2078543,0.6172774764)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.6436710589);(73.04679982,3.373075413);(99.00766752,0.734567647);(124.0154921,0.7679052539);(125.0233167,2.696751417);(126.0311413,0.7840217999);(137.0233167,0.7091246345);(138.0311413,1.22209005);(139.0389659,1.32270912);(151.0025816,0.8693061203);(152.0104062,0.9858172748);(153.0182308,7.234299068);(154.0260554,1.43036185);(169.0131449,0.686714974);(181.0679264,0.9443590231);(182.075751,0.6723237253);(375.0894445,0.7005317724);(708.2052586,0.9290006399);(720.2052586,1.053612372);(721.2130832,1.231323866);(722.1845235,0.7744282281);(722.2157362,0.6340078363);(817.1794283,1.133581944);(818.1872529,1.366812535);(819.190276,0.6977101864);(860.2162134,0.7313508867);(872.2162134,0.6479193113);(875.2033029,7.278286712);(876.2060435,4.252247267);(877.206501,1.946131192);(878.2078543,0.6290956877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.230615675);(124.0154921,0.9655501391);(125.0233167,5.897099053);(126.0311413,0.636250466);(151.0025816,0.832591518);(152.0104062,0.9441818965);(153.0182308,4.996682996);(154.0260554,1.369951409);(169.0131449,0.657711995);(181.0679264,0.9044746082);(182.075751,0.6439285517);(195.0471913,1.041824642);(196.0550159,0.6528861837);(197.0628405,0.8411383376);(198.0706651,0.6665841165);(209.0628405,0.6027528049);(211.0784897,1.124286118);(634.1500856,0.7111011877);(650.1449997,0.9105167111);(708.2052586,0.7244433809);(720.2052586,1.00911371);(721.2130832,1.17931967);(722.2157362,0.6072309104);(817.1794283,1.085705817);(818.1872529,1.309086059);(819.190276,0.6682428314);(872.2162134,0.620554843);(875.2033029,6.970892808);(876.2060435,4.072656253);(877.206501,1.863937554);(878.2078543,0.6025262234)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.290718119);(124.0154921,0.9835132548);(125.0233167,5.89809172);(126.0311413,0.6480872834);(151.0025816,0.8480810687);(152.0104062,0.961747477);(153.0182308,4.992481053);(154.0260554,1.395438015);(169.0131449,0.6699480832);(181.0679264,0.9213014734);(182.075751,0.6559082124);(196.0550159,0.6650324924);(197.0628405,0.8567868934);(198.0706651,0.6789852618);(211.0784897,1.145202361);(634.1500856,0.7243305296);(650.1449997,0.9274559837);(708.2052586,0.7379209413);(719.197434,0.5930630862);(720.2052586,1.027887283);(721.2130832,1.201259758);(722.2157362,0.6185278474);(817.1794283,1.105904312);(818.1872529,1.333440325);(819.190276,0.6806748356);(872.2162134,0.6320996587);(873.224038,0.5965142663);(875.2033029,7.100579448);(876.2060435,4.148424038);(877.206501,1.898614288);(878.2078543,0.6137356343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.843228827);(108.020578,0.6072983268);(109.0284026,1.038769946);(110.0362272,0.7395410367);(124.0154921,0.9860695552);(125.0233167,6.230779194);(126.0311413,0.6497717608);(137.0233167,0.8183836078);(138.0311413,1.525652573);(139.0389659,1.20392172);(151.0025816,0.8502853603);(152.0104062,0.9642472048);(153.0182308,5.321837316);(154.0260554,1.39906497);(169.0131449,0.6716893801);(449.1446175,0.6872817859);(708.2052586,0.7461780182);(719.197434,0.5946045473);(720.2052586,1.030558918);(721.2130832,1.204382015);(722.1845235,0.826050623);(722.2157362,0.6201354953);(817.1794283,1.140365143);(818.1872529,1.372375711);(819.190276,0.7005499941);(872.2162134,0.7717954997);(873.224038,0.5980646975);(875.2033029,7.119034934);(876.2060435,4.159206423);(877.206501,1.903549076);(878.2078543,0.6153308265)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.226935047);(108.020578,0.5939833795);(109.0284026,1.015995032);(110.0362272,0.7233266829);(124.0154921,0.9644500915);(125.0233167,6.000028052);(126.0311413,0.6355255883);(151.0025816,0.8316429497);(152.0104062,0.9431061937);(153.0182308,5.099129976);(154.0260554,1.368390629);(169.0131449,0.6569626662);(195.0471913,1.115367061);(196.0550159,0.652142353);(197.0628405,0.8401800319);(198.0706651,0.6658246798);(209.0628405,0.7793930326);(211.0784897,0.9747523271);(650.1449997,0.6398137344);(708.2052586,0.7298181493);(720.2052586,1.00796403);(721.2130832,1.177976075);(722.2157362,0.6065390946);(817.1794283,1.084468877);(818.1872529,1.307594623);(819.190276,0.667481505);(872.2162134,0.6198478472);(875.2033029,6.962950896);(876.2060435,4.068016292);(877.206501,1.861813977);(878.2078543,0.6018397675)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.244261148);(108.020578,0.5971726027);(109.0284026,1.021450125);(110.0362272,0.7272103778);(124.0154921,0.9696284293);(125.0233167,5.817907061);(126.0311413,0.6389378604);(151.0025816,0.8361082177);(152.0104062,0.9481699316);(153.0182308,4.91690652);(154.0260554,1.375737809);(169.0131449,0.6604900386);(196.0550159,0.8778495792);(197.0628405,0.8446911373);(198.0706651,0.6693996342);(211.0784897,1.129034877);(650.1449997,0.9143625512);(708.2052586,0.7337366983);(719.197434,0.5846904716);(720.2052586,1.013376004);(721.2130832,1.18430088);(722.2157362,0.609795732);(817.1794283,1.090291621);(818.1872529,1.314615377);(819.190276,0.6710653552);(872.2162134,0.7438903446);(873.224038,0.5880929293);(875.2033029,7.000336461);(876.2060435,4.089858337);(877.206501,1.871810452);(878.2078543,0.6050711733)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.16805514);(109.0284026,0.9974567931);(110.0362272,0.7101285842);(124.0154921,0.9468523618);(125.0233167,5.894568903);(126.0311413,0.6239295424);(151.0025816,0.8164684705);(152.0104062,0.925897913);(153.0182308,4.999947295);(154.0260554,1.343422443);(169.0131449,0.6449754711);(195.0471913,1.022158248);(196.0550159,0.6402431111);(197.0628405,0.8248497818);(198.0706651,0.6536757849);(209.0628405,0.59108056);(211.0784897,1.102514435);(650.1449997,0.8187698332);(708.2052586,0.7165016048);(720.2052586,0.9895723285);(721.2130832,1.156482268);(722.2157362,0.5954719474);(817.1794283,1.064681238);(818.1872529,1.283735745);(819.190276,0.655302379);(860.2162134,0.6868983502);(872.2162134,0.6085378634);(875.2033029,6.835902199);(876.2060435,3.993789691);(877.206501,1.827842598);(878.2078543,0.5908583662)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.211200109);(108.020578,0.5910870425);(109.0284026,1.011040913);(110.0362272,0.7197996518);(124.0154921,0.9597473126);(125.0233167,5.760795184);(126.0311413,0.6324266863);(151.0025816,0.827587755);(152.0104062,0.9385074903);(153.0182308,4.863204275);(154.0260554,1.361718185);(169.0131449,0.6537592344);(196.0550159,0.6489624255);(197.0628405,0.8360832093);(198.0706651,0.6625780356);(211.0784897,1.11752931);(650.1449997,0.8299204594);(708.2052586,0.726259465);(720.2052586,1.003049072);(721.2130832,1.172232117);(722.2157362,0.6035815343);(817.1794283,1.079180871);(818.1872529,1.301218628);(819.190276,0.6642267819);(860.2162134,0.6962530509);(872.2162134,0.6168253918);(873.224038,0.5820998967);(875.2033029,6.92899868);(876.2060435,4.048180137);(877.206501,1.85273554);(878.2078543,0.5989051218)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.618278789);(108.020578,0.6660181976);(109.0284026,1.139208946);(110.0362272,0.8110474976);(124.0154921,1.081412938);(125.0233167,6.575634714);(126.0311413,0.7125984015);(151.0025816,0.9324997255);(152.0104062,1.057480578);(153.0182308,5.642550907);(154.0260554,1.534341013);(169.0131449,0.7366352425);(268.0945397,0.6501536942);(269.1023643,0.8376142338);(270.1101889,0.6637883813);(281.1023643,0.7767572627);(282.1101889,1.177994914);(283.1180135,0.9714471386);(578.1054759,0.8026432798);(708.2052586,0.818326211);(719.197434,0.6520970524);(720.2052586,1.130203992);(721.2130832,1.3208341);(722.2157362,0.680096596);(818.1872529,0.8281866787);(860.2162134,0.6454104083);(872.2162134,0.695019356);(873.224038,0.6558917656);(875.2033029,3.903688357);(876.2060435,2.280680716);(877.206501,1.043801924)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.273266268);(108.020578,0.6025115882);(109.0284026,1.030582338);(110.0362272,0.7337119582);(124.0154921,0.9782973336);(125.0233167,5.867979189);(126.0311413,0.6446502457);(151.0025816,0.8435833926);(152.0104062,0.9566469875);(153.0182308,4.964075582);(154.0260554,1.38803751);(169.0131449,0.6663951098);(269.1023643,0.7577454853);(270.1101889,0.6004943909);(282.1101889,1.065669961);(283.1180135,0.8788170661);(578.1054759,0.726109105);(708.2052586,0.7402966269);(719.197434,0.5899178614);(720.2052586,1.022436031);(721.2130832,1.19488905);(722.2157362,0.6152475739);(817.1794283,1.100039307);(818.1872529,1.326368616);(819.190276,0.6770649744);(872.2162134,0.628747409);(873.224038,0.5933507386);(875.2033029,7.062922546);(876.2060435,4.126423468);(877.206501,1.888545261);(878.2078543,0.6104807756)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7713576693);(57.06987282,1.325754949);(59.03115062,1.072562475);(75.02606472,5.238951129);(109.0284026,0.8877741423);(110.0362272,0.6320412064);(115.0937474,0.7527300286);(125.0233167,4.103747665);(131.0886615,0.7647985399);(139.0389659,1.661691128);(151.0025816,0.7266877134);(152.0104062,0.8240840418);(153.0182308,15.03184758);(154.0216295,1.21167429);(154.0260554,1.195696611);(541.1160485,0.7696288812);(621.142261,1.475212441);(633.142261,2.467674449);(634.145197,1.030720749);(691.220507,1.120478659);(729.1449904,0.8072447565);(745.1399045,0.6468364467);(802.1559545,0.6528225336);(803.1637791,2.652277349);(804.1667919,1.323012119);(804.1716037,1.996142079);(805.1746174,0.9960174155);(805.1794283,1.816562005);(806.182443,0.906684655);(845.2107267,1.984594209);(846.2137665,1.058390176)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7108557432);(57.06987282,1.22083788);(109.0284026,0.8181410166);(124.0154921,0.7766338945);(125.0233167,4.108656443);(138.0311413,0.9414645308);(139.0389659,4.261069781);(151.0025816,0.6696895035);(152.0104062,0.7594464894);(153.0182308,13.40024121);(154.0216295,1.080155162);(154.0260554,1.101911392);(155.03388,1.940566149);(303.0499207,0.6100801821);(621.142261,1.271608155);(633.142261,2.110015565);(634.145197,0.881330527);(635.1215259,1.418169314);(676.1970332,0.6633639827);(691.220507,1.032593207);(745.1399045,1.705928041);(746.1433028,0.724846997);(746.1477291,1.220393711);(803.1637791,2.201839296);(804.1667919,1.098324078);(804.1716037,1.839573414);(805.1746174,0.9178941602);(805.1794283,1.674078817);(806.182443,0.8355682713);(845.2107267,1.828931308);(846.2137665,0.9753746739)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7062941695);(57.06987282,1.212933512);(109.0284026,0.8128909914);(125.0233167,3.502711572);(126.0311413,0.6001130041);(138.0311413,0.9354231365);(139.0389659,4.074280525);(151.0025816,0.6653920942);(152.0104062,0.754573108);(153.0182308,13.12994744);(154.0216295,1.058367554);(154.0260554,1.094840408);(155.03388,1.847327548);(619.1266118,0.6661754701);(621.142261,1.227043898);(633.142261,2.028803006);(634.145197,0.8474089255);(635.1215259,1.368257908);(676.1970332,0.6591071644);(691.220507,1.025967039);(745.1399045,1.659217774);(746.1433028,0.7049998548);(746.1477291,1.212562424);(803.1637791,2.102996454);(804.1667919,1.049019175);(804.1716037,1.827768839);(805.1746174,0.9120040174);(805.1794283,1.663336224);(806.182443,0.8302064151);(845.2107267,1.817195024);(846.2137665,0.9691156776)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6733299352);(57.06987282,1.155837452);(109.0284026,0.7749516592);(125.0233167,0.7219153798);(138.0311413,0.8917649714);(139.0389659,3.267580097);(153.0182308,2.929722222);(155.03388,1.842569743);(181.0315421,1.611577761);(183.0471913,2.414243481);(209.0264562,1.660226173);(211.0421054,7.254311124);(212.0442594,1.121004312);(227.0370195,1.237450356);(239.1097881,0.8743602014);(267.1047022,2.298752515);(564.126211,0.6744539172);(575.1183864,0.6647290895);(576.126211,0.8185882039);(577.1340356,3.34389429);(578.1374342,1.150523357);(635.1215259,1.489855576);(636.1244491,0.6057306612);(745.1399045,1.742759333);(746.1433028,0.7404965734);(803.1637791,2.349793032);(804.1667919,1.172126535);(805.1794283,1.585704824);(806.182443,0.7914589357);(845.2107267,1.73238271);(846.2137665,0.9238850107)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6857999761);(57.06987282,1.177431165);(109.0284026,0.7893037301);(125.0233167,0.735285221);(138.0311413,0.9082804197);(139.0389659,3.189874704);(153.0182308,3.273762139);(155.03388,1.766078041);(181.0315421,1.575676663);(183.0471913,2.370993533);(209.0264562,1.413814057);(211.0421054,7.862276532);(212.0442594,1.214952839);(227.0370195,1.481594828);(267.1047022,2.662745509);(564.126211,0.6869447742);(575.1183864,0.6770398432);(576.126211,0.8337484216);(577.1340356,3.26074455);(578.1374342,1.121914284);(619.1266118,1.199970585);(635.1215259,1.460946112);(636.1244491,0.5939769391);(745.1399045,1.726066334);(746.1433028,0.7334037362);(803.1637791,2.290188262);(804.1667919,1.142394413);(805.1794283,1.615072008);(806.182443,0.8061167206);(845.2107267,1.764466362);(846.2137665,0.9409953207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7107932835);(57.06987282,1.220729643);(124.0154921,0.7765656552);(125.0233167,4.049551023);(138.0311413,0.9413818085);(139.0389659,3.029826083);(151.0025816,0.6696306609);(152.0104062,0.7593797602);(153.0182308,13.32333572);(154.0216295,1.07395603);(154.0260554,1.101814572);(155.03388,1.907201794);(167.0522772,2.18483883);(179.0522772,1.045817527);(633.142261,2.08194829);(634.145197,0.8696071318);(635.1215259,1.401214989);(676.1970332,0.6773289237);(691.220507,1.032502478);(745.1399045,1.691083498);(746.1433028,0.7185395668);(746.1477291,1.220286481);(802.1559545,0.6015651243);(803.1637791,2.168102954);(804.1667919,1.081495676);(804.1716037,1.839411779);(805.1746174,0.917813509);(805.1794283,1.673931723);(806.182443,0.8354948536);(845.2107267,1.828770608);(846.2137665,0.9752889721)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7109816207);(57.06987282,1.221056015);(124.0154921,0.7767714199);(125.0233167,4.050592947);(138.0311413,0.9416312442);(139.0389659,3.030606947);(151.0025816,0.6698080913);(152.0104062,0.7595809712);(153.0182308,13.32682591);(154.0216295,1.074237364);(154.0260554,1.102106517);(155.03388,1.907689581);(167.0522772,2.185393902);(179.0522772,1.046083224);(633.142261,2.082477222);(634.145197,0.869828061);(635.1215259,1.401570977);(636.1244491,0.5698367872);(691.220507,1.032776058);(745.1399045,1.691523807);(746.1433028,0.7187266535);(746.1477291,1.220609817);(802.1559545,0.6017245195);(803.1637791,2.168792012);(804.1667919,1.081839393);(804.1716037,1.839899164);(805.1746174,0.9180566998);(805.1794283,1.674375261);(806.182443,0.8357162327);(845.2107267,1.829255173);(846.2137665,0.975547392)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7123522139);(57.06987282,1.22343117);(109.0284026,0.8198633408);(124.0154921,0.7782688393);(125.0233167,3.941070621);(138.0311413,0.9434464717);(139.0389659,4.073495387);(151.0025816,0.6710993123);(152.0104062,0.7610452518);(153.0182308,13.20126416);(154.0216295,1.064116191);(154.0260554,1.104231101);(155.03388,2.064287673);(363.0894445,0.783573667);(621.142261,1.229193446);(633.142261,2.030739592);(634.145197,0.8482178161);(635.1215259,1.370607903);(691.220507,1.034766989);(745.1399045,1.665434854);(746.1433028,0.7076414852);(746.1477291,1.222962845);(803.1637791,2.107029454);(804.1667919,1.05103092);(804.1716037,1.843446025);(805.1746174,0.9198264816);(805.1794283,1.677603034);(806.182443,0.8373272828);(842.2236372,0.6465557035);(845.2107267,1.832781515);(846.2137665,0.9774280013)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7149329727);(57.06987282,1.227903674);(109.0284026,0.8228335984);(125.0233167,3.670423772);(126.0311413,0.6074530876);(138.0311413,0.9468644548);(139.0389659,4.26337375);(151.0025816,0.6735306173);(152.0104062,0.7638024191);(153.0182308,13.45151329);(154.0216295,1.084288058);(154.0260554,1.108231586);(155.03388,2.173071164);(621.142261,1.273702857);(633.142261,2.112522885);(634.145197,0.8823778074);(635.1215259,1.29937837);(691.220507,1.038515815);(745.1399045,1.710747602);(746.1433028,0.7268948236);(746.1477291,1.227393479);(802.1559545,0.6050686642);(803.1637791,2.206028338);(804.1667919,1.10041366);(804.1716037,1.850124589);(805.1746174,0.9231588925);(805.1794283,1.68368077);(806.182443,0.8403608099);(830.2236372,0.613627105);(845.2107267,1.839421443);(846.2137665,0.980969095)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6898771297);(57.06987282,1.184492721);(109.0284026,0.7939962245);(110.0362272,0.5652770312);(124.0154921,0.7537140512);(125.0233167,4.158821122);(139.0389659,1.224531813);(151.0025816,0.6499257787);(152.0104062,0.7370338768);(153.0182308,13.22575373);(154.0216295,1.066090225);(154.0260554,1.069392033);(183.0471913,1.732591073);(195.0471913,3.343568161);(239.1097881,0.6353802095);(621.142261,1.278520095);(633.142261,2.129976349);(634.145197,0.8896679291);(691.220507,1.002119551);(745.1399045,1.698462626);(746.1433028,0.7216749504);(746.1477291,1.184377729);(802.1559545,0.5838631722);(803.1637791,2.220276709);(804.1667919,1.10752105);(804.1716037,1.785284341);(805.1746174,0.890805476);(805.1794283,1.624673782);(806.182443,0.8109091699);(845.2107267,1.774956302);(846.2137665,0.9465896377)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.6971523328);(57.06987282,1.197094905);(109.0284026,0.8023694311);(110.0362272,0.5712382452);(124.0154921,0.7616624561);(125.0233167,4.0426311);(139.0389659,1.171958272);(151.0025816,0.6567796688);(152.0104062,0.7448063785);(153.0182308,13.15890889);(154.0216295,1.060702053);(154.0260554,1.080669468);(183.0471913,2.084498141);(195.0471913,2.883943274);(363.0894445,0.8200053976);(621.142261,1.250875461);(633.142261,2.076164838);(634.145197,0.867191447);(691.220507,1.012687553);(745.1399045,1.676338857);(746.1433028,0.7122745847);(746.1477291,1.196867762);(802.1559545,0.5900203891);(803.1637791,2.157454942);(804.1667919,1.076184222);(804.1716037,1.804111325);(805.1746174,0.9001995992);(805.1794283,1.641807024);(806.182443,0.8194607346);(845.2107267,1.793674371);(846.2137665,0.9565720412)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0289544,1.474555286);(125.023869,1.882859287);(137.023869,1.152393961);(139.0395191,3.310460374);(153.0187836,10.31230903);(171.0293483,0.7016264367);(259.0606485,1.744745307);(275.0555631,1.461421195);(305.0661278,1.970186069);(335.0766924,0.8607234047);(423.0716071,1.919721168);(425.0872571,3.616262069);(427.1029072,2.900258682);(429.1185573,0.6843895337);(439.0665217,0.939203975);(441.0821717,5.345109054);(443.0978218,17.12110468);(445.1134719,0.9248048093);(559.087651,0.7823030263);(561.1033011,1.16893475);(563.1189512,1.472647742);(575.1189512,1.395792449);(577.1346012,6.226764285);(579.1138658,2.676463683);(579.1502513,1.087471436);(595.1451659,2.156543693);(609.1244305,0.8149319239);(717.1455598,0.7461159575);(729.1455598,5.94518248);(729.1455598,1.366924736);(747.1561245,15.83778952)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(109.0289544,1.323787894);(123.0446045,1.734370572);(125.023869,2.424210551);(137.023869,2.404608963);(139.0395191,5.91684023);(151.0395191,1.27283605);(153.0187836,13.75642664);(155.0344337,2.421546179);(243.0657338,5.315718862);(257.0449984,1.97608694);(259.0606485,5.475202084);(287.0555631,4.141125969);(289.0712131,5.72976179);(303.0504777,2.497366715);(305.0661278,6.186383023);(393.0974279,1.393138403);(407.0766924,1.349533946);(423.0716071,3.915718556);(425.0872571,4.028542255);(427.1029072,4.574855214);(439.1029072,1.391508716);(441.0821717,1.573623779);(443.0978218,2.751347654);(455.0978218,1.689698654);(563.1189512,2.919607076);(565.1346012,1.682604475);(577.1346012,1.456083293);(595.1451659,1.427868625);(607.1087804,1.409064518);(609.1244305,3.623264211);(729.1455598,2.237268165)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(81.03403978,1.22909386);(97.0289544,1.734705143);(109.0289544,1.271110946);(123.008219,1.75160394);(123.0446045,2.269042052);(125.023869,3.415684635);(137.023869,1.712911786);(139.0395191,3.942556867);(141.0551691,0.8701785604);(151.0395191,3.760232717);(153.0187836,12.85844826);(155.0344337,2.003315675);(243.0657338,10.63055833);(245.0813839,1.303678837);(257.0449984,6.454980846);(259.0606485,17.5702717);(261.0762985,1.814787374);(275.0555631,3.122223849);(287.0555631,1.620515649);(289.0712131,3.745123274);(303.0504777,1.622647909);(305.0661278,3.423414381);(325.0348276,0.8425162069);(393.0974279,0.9048452509);(411.1079926,1.050625997);(427.1029072,2.019577032);(579.1502513,1.152792653);(589.0982157,1.003812024);(595.1451659,1.989586667);(605.0931304,1.037209956);(729.1455598,1.871947615)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0289544,1.418225295);(125.023869,2.870512756);(137.023869,3.095169278);(151.0031336,2.322907348);(166.9980482,0.7283293358);(169.0136983,11.36457394);(305.0661278,1.988197304);(319.0453923,0.596630679);(333.0610424,0.6011074401);(411.0716071,0.9484290361);(427.0665217,1.304757865);(439.0665217,0.6611566478);(441.0821717,3.406197863);(441.0821717,0.5800584523);(575.1189512,1.344796464);(577.0982157,0.840253791);(591.1138658,0.8438472023);(593.1295159,5.841468264);(607.1087804,0.6118768676);(607.1087804,0.8206426729);(619.1087804,1.413644097);(621.1244305,0.857523273);(635.103695,1.352147909);(637.1193451,0.744752701);(659.1400805,0.6086228481);(687.1349952,0.6613753427);(703.1299098,0.550801529);(715.1299098,0.550091506);(727.1299098,1.200500431);(727.1299098,3.303459496);(745.1404745,46.56794236)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,2.10325442);(125.023869,7.400447121);(137.023869,3.047424536);(151.0031336,3.098824482);(153.0187836,2.44702244);(167.0344337,2.016083699);(169.0136983,17.52799204);(261.039913,1.248673851);(271.0606485,2.710053002);(273.0762985,1.553748655);(287.0555631,1.623097847);(301.0348276,1.332291469);(303.0504777,8.89508661);(305.0661278,4.855223621);(315.0504777,1.739875761);(317.0661278,1.902330356);(319.0817778,1.372304562);(411.0716071,1.628059651);(427.0665217,1.150480692);(439.0665217,1.15674894);(441.0821717,7.356364336);(575.1189512,1.622553769);(593.1295159,1.841311982);(607.1087804,3.636427988);(619.1087804,2.724569415);(621.1244305,1.074751215);(687.1349952,1.497826532);(703.1299098,1.529848556);(727.1299098,1.751756764);(727.1299098,2.641423273);(745.1404745,5.514142413)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(83.01330434,0.9905625757);(107.0133043,2.734022698);(109.0289544,3.598654238);(121.0289544,1.664844205);(123.008219,1.097720277);(125.023869,31.23772047);(129.0551691,1.356559786);(131.0708192,1.430072921);(133.0289544,1.130025431);(137.023869,2.313744875);(151.0031336,3.472525673);(153.0187836,2.301509247);(165.0551691,0.8602502039);(167.0344337,2.632610798);(169.0136983,15.80093911);(179.0344337,3.132988038);(287.0555631,1.339083172);(301.0348276,3.787656173);(303.0504777,3.092606863);(305.0661278,4.861866475);(307.0817778,0.7238118181);(409.055957,0.8375071903);(411.0716071,1.222251425);(415.1029072,0.8220683719);(425.0508716,0.9462783864);(429.0821717,1.538217675);(619.1087804,1.123821457);(621.1244305,0.8217072419);(703.1299098,1.214705698);(727.1299098,1.142482084);(727.1299098,0.7711854246)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(169.01425,7.93);(169.01425,7.93);(169.01425,7.93);(169.01425,7.93);(575.1195,57.77);(575.1195,57.77);(575.1195,57.77);(575.1195,57.77);(575.1195,57.77);(575.1195,57.77);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(593.13006,26.02);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,17.93);(109.0295,17.93);(109.0295,17.93);(109.0295,17.93);(109.0295,17.93);(125.02442,73.97);(125.02442,73.97);(125.02442,73.97);(125.02442,73.97);(125.02442,73.97);(151.00368,46.73);(151.00368,46.73);(151.00368,46.73);(153.01933,49.74);(153.01933,49.74);(153.01933,49.74);(155.03498,18.95);(155.03498,18.95);(166.9986,26.59);(166.9986,26.59);(169.01425,47.91);(169.01425,47.91);(169.01425,47.91);(169.01425,47.91);(467.09837,12.98);(467.09837,12.98);(485.10894,12.72);(485.10894,12.72);(575.1195,35.85);(575.1195,35.85);(575.1195,35.85);(575.1195,35.85);(575.1195,35.85);(575.1195,35.85);(577.13515,20.23);(577.13515,20.23);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(593.13006,27.87);(595.14571,14.05);(607.10933,18.7);(607.10933,18.7);(607.10933,18.7);(619.10933,33.84);(619.10933,33.84);(619.10933,33.84);(619.10933,33.84);(619.10933,33.84);(621.12498,14.29);(621.12498,14.29);(637.11989,17.99);(637.11989,17.99);(637.11989,17.99);(657.08859,13.55);(661.11989,13.76);(661.11989,13.76);(663.13554,41.8);(675.13554,22.21);(675.13554,22.21);(675.13554,22.21);(675.13554,22.21);(675.13554,22.21);(685.08351,16.75);(687.09916,26.95);(689.15119,46.95);(689.15119,46.95);(689.15119,46.95);(703.13046,19.24);(703.13046,19.24);(703.13046,19.24);(703.13046,19.24);(703.13046,19.24);(703.13046,19.24);(703.13046,19.24);(713.11481,22.7);(713.11481,22.7);(713.11481,22.7);(713.11481,22.7);(713.11481,22.7);(715.13046,13.99);(715.13046,13.99);(715.13046,13.99);(715.13046,13.99);(715.13046,13.99);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(717.14611,36.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(727.13046,39.08);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0);(745.14102,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,13.3);(109.0295,20.01);(109.0295,20.01);(109.0295,20.01);(109.0295,20.01);(109.0295,20.01);(123.00877,19.17);(123.00877,19.17);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(137.02442,20.49);(137.02442,20.49);(137.02442,20.49);(151.00368,11.65);(151.00368,11.65);(151.00368,11.65);(167.03498,12.3);(167.03498,12.3);(167.03498,12.3);(169.01425,55.22);(169.01425,55.22);(169.01425,55.22);(169.01425,55.22);(287.05611,32.62);(287.05611,32.62);(317.03029,11.13);(317.03029,11.13);(331.04594,35.54);(439.06707,11.89);(439.06707,11.89);(439.06707,11.89);(439.06707,11.89);(439.06707,11.89);(439.06707,11.89);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(441.08272,41.53);(443.09837,31.62);(443.09837,31.62);(443.09837,31.62);(443.09837,31.62);(443.09837,31.62);(443.09837,31.62);(453.08272,11.46);(483.09329,12.93);(483.09329,12.93);(619.10933,9.74);(619.10933,9.74);(619.10933,9.74);(619.10933,9.74);(619.10933,9.74);(641.13006,11.97);(657.12498,11.28);(657.12498,11.28);(657.12498,11.28);(659.14063,17.82);(661.11989,13.84);(661.11989,13.84);(673.11989,9.97);(673.11989,9.97);(673.11989,9.97);(673.11989,9.97);(673.11989,9.97);(675.13554,18.5);(675.13554,18.5);(675.13554,18.5);(675.13554,18.5);(675.13554,18.5);(689.15119,32.34);(689.15119,32.34);(689.15119,32.34);(701.11481,12.27);(701.11481,12.27);(701.11481,12.27);(701.11481,12.27);(701.11481,12.27);(701.11481,12.27);(701.11481,12.27);(703.13046,25.64);(703.13046,25.64);(703.13046,25.64);(703.13046,25.64);(703.13046,25.64);(703.13046,25.64);(703.13046,25.64);(715.13046,10.26);(715.13046,10.26);(715.13046,10.26);(715.13046,10.26);(715.13046,10.26);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(717.14611,22.71);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(727.13046,15.77);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16);(745.14102,13.16)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(125.02332,6.08);(125.02332,6.08);(125.02332,6.08);(135.00767,4.83);(153.01824,12.69);(153.01824,12.69);(153.01824,12.69);(153.01824,12.69);(153.01824,12.69);(271.0601,9.09);(275.0914,11.02);(427.10236,5.4);(427.10236,5.4);(443.09727,5.81);(443.09727,5.81);(443.09727,5.81);(451.10236,10.59);(467.09727,15.84);(467.09727,15.84);(469.11292,9.64);(469.11292,9.64);(573.10275,4.6);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(577.13405,59.93);(595.14462,5.48);(595.14462,5.48);(595.14462,5.48);(595.14462,5.48);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(621.12388,45.2);(637.1188,14.77);(637.1188,14.77);(637.1188,14.77);(637.1188,14.77);(691.16575,4.85);(691.16575,4.85);(691.16575,4.85);(729.14501,28.53);(729.14501,28.53);(729.14501,28.53);(729.14501,28.53);(729.14501,28.53);(729.14501,28.53);(729.14501,28.53);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(97.02841,14.63);(125.02332,22.69);(125.02332,22.69);(125.02332,22.69);(135.00767,35.94);(137.02332,7.94);(137.02332,7.94);(139.03897,13.92);(139.03897,13.92);(139.03897,13.92);(139.03897,13.92);(139.03897,13.92);(139.03897,13.92);(153.01824,79.39);(153.01824,79.39);(153.01824,79.39);(153.01824,79.39);(153.01824,79.39);(167.03389,12.57);(167.03389,12.57);(171.0288,7.7);(171.0288,7.7);(171.0288,7.7);(171.0288,7.7);(261.03936,11.38);(265.07066,9.04);(269.04445,9.78);(271.0601,31.85);(313.12818,17.21);(437.05032,13.83);(439.06597,8.15);(439.06597,8.15);(441.08162,36.99);(441.08162,36.99);(441.08162,36.99);(441.08162,36.99);(441.08162,36.99);(441.08162,36.99);(443.09727,18.8);(443.09727,18.8);(443.09727,18.8);(445.11292,10.94);(445.11292,10.94);(447.12857,10.62);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(577.13405,28.39);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(579.1497,6.98);(619.10823,18.03);(619.10823,18.03);(619.10823,18.03);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(621.12388,43.4);(625.1188,6.67);(689.1501,21.67);(689.1501,21.67);(689.1501,21.67);(691.16575,41.75);(691.16575,41.75);(691.16575,41.75);(701.1501,8.84);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(719.16066,35.81);(729.14501,18.29);(729.14501,18.29);(729.14501,18.29);(729.14501,18.29);(729.14501,18.29);(729.14501,18.29);(729.14501,18.29);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0);(747.15558,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(123.04406,34.62);(123.04406,34.62);(125.02332,45.31);(125.02332,45.31);(125.02332,45.31);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(139.03897,100.0);(153.01824,58.32);(153.01824,58.32);(153.01824,58.32);(153.01824,58.32);(153.01824,58.32);(169.04954,48.08);(169.04954,48.08);(271.0601,55.94);(273.07575,32.59);(443.09727,37.3);(443.09727,37.3);(443.09727,37.3);(445.11292,25.88);(445.11292,25.88);(449.08671,44.42);(451.10236,41.71);(453.08162,29.22);(453.11801,54.92);(455.09727,43.48);(455.09727,43.48);(455.13366,53.11);(471.12857,34.12);(471.12857,34.12);(561.13914,48.12);(561.13914,48.12);(561.13914,48.12);(561.13914,48.12);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(579.1497,44.84);(595.14462,49.48);(595.14462,49.48);(595.14462,49.48);(595.14462,49.48);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(621.12388,25.9);(643.10823,25.16);(671.10315,37.86);(671.10315,37.86);(673.1188,47.65);(673.1188,47.65);(675.13445,42.11);(675.13445,42.11);(675.13445,42.11);(677.1501,29.4);(677.1501,29.4);(677.1501,29.4);(687.13445,24.57);(689.1501,66.37);(689.1501,66.37);(689.1501,66.37);(691.16575,47.76);(691.16575,47.76);(691.16575,47.76);(701.1501,30.23);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5);(747.15558,61.5)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Identification

Structure for Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism