PhytoHub: Showing entry for Pigment A

Pigment A

Identification

PhytoHub ID

PHUB001664

Name

Pigment A

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

609.559

Monoisotopic Mass

609.160267414

Chemical Formula

C₃₁H₂₉O₁₃

IUPAC Name

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

InChI Key

QVDUZUIZMDYJSK-BGXVWEPQSA-O

InChI Identifier

InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.81e-02 g/l
LogS (ALOGPS): -3.92
LogP (ALOGPS): 2.93
Hydrogen Acceptors: 13
Hydrogen Donors: 7
Rotatable Bond Count: 7
Polar Surface Area: 200.89999999999998
Refractivity: 162.75199999999995
Polarizability: 61.15717964615588
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -2.981092382294645
pKa (strongest acidic): 4.721608543529207
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Biflavonoids and polyflavonoids
Direct Parent Name: Biflavonoids and polyflavonoids
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Dimethoxybenzenes", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxyphenols", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Proanthocyanidins", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "Dimethoxybenzene", "Ether", "Flavonoid o-glycoside", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Proanthocyanidin", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.443118831);(56.99710422,3.634726581);(58.00492882,1.151067332);(59.01275342,4.535337767);(71.01275342,2.113353724);(72.02057802,2.064305668);(73.02840262,2.616479227);(88.01549212,1.367867402);(89.02331672,3.646991674);(102.0311413,1.40618442);(103.0389659,0.8453742454);(118.0260554,0.9007018849);(131.03388,0.9485103463);(132.0417046,1.182897832);(161.0444433,1.421466449);(162.0522679,1.391816439);(446.099607,1.150419272);(503.0972598,1.14839634);(504.1050844,0.8939890871);(517.112909,1.438380517);(518.1207336,1.195589163);(533.1078231,1.064769842);(547.1234723,1.871335008);(548.1312969,1.090355484);(577.1340356,2.52134063);(578.1374342,0.8675098658);(578.1418602,1.184707457);(590.1418602,2.751743197);(591.1452586,0.9779993712);(591.1496848,2.810409635);(592.1530844,0.9992716842)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.435597173);(56.99710422,3.857000254);(58.00492882,1.145112643);(59.01275342,4.350414721);(71.01275342,1.691818299);(72.02057802,2.053626624);(73.02840262,2.603047265);(88.01549212,1.360791164);(89.02331672,2.991226303);(102.0311413,1.398701334);(103.0389659,0.8407074445);(131.03388,0.9122517836);(132.0417046,1.083003803);(161.0444433,1.312340929);(162.0522679,1.033851016);(575.1367836,1.020581854);(576.1446082,0.7944909583);(589.1524328,1.27844733);(590.1602574,1.062653643);(605.1473469,0.9464707636);(619.1629961,1.663633426);(620.1708207,0.9693373466);(649.1735594,2.242003892);(650.176511,0.9629028228);(650.181384,1.101465048);(662.181384,2.267339558);(663.184347,0.9995046257);(663.1892086,2.354980215);(664.1921727,1.038492299);(665.1684735,3.326551764);(666.1714262,1.429944961)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.169796169);(56.99710422,1.946762361);(58.00492882,0.9082790405);(59.01275342,3.276388268);(73.04679982,2.399645038);(88.01549212,1.006651618);(89.04171392,1.357448834);(115.0573631,1.514829048);(129.036628,1.103299703);(131.0522772,1.108345314);(143.0522772,0.965501738);(160.0550159,1.061281826);(174.0706651,1.440211797);(191.0734038,0.9594558987);(205.089053,1.29713983);(233.0839671,1.140800954);(234.0917917,0.8987177803);(446.099607,1.039240908);(503.0972598,1.078499857);(504.1050844,0.8183189753);(533.1078231,0.9999632388);(577.1340356,0.9675637781);(619.1629961,0.8745658448);(649.1735594,0.8075647402);(650.181384,0.801078812);(662.181384,1.939892184);(663.184347,0.8551569636);(663.1892086,2.042195616);(664.1921727,0.9005614596);(665.1684735,3.144687027);(666.1714262,1.351768945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7521414313);(42.01001472,0.7554441562);(43.01783932,2.059339425);(56.99710422,1.08591271);(58.00492882,0.8529431013);(59.01275342,2.56896949);(71.03115062,0.7717221437);(73.04679982,2.323528483);(89.04171392,2.186467915);(129.036628,2.207361328);(131.0522772,3.889683971);(144.0601018,0.9878484065);(159.0471913,1.261290266);(174.0706651,0.7871898211);(205.089053,1.121794598);(233.0839671,1.104614836);(234.0917917,0.8702105217);(446.099607,1.006276266);(517.112909,1.887291178);(518.1207336,1.399358599);(547.1234723,1.226436004);(548.1312969,0.8248061027);(619.1629961,0.8245681575);(620.1708207,0.9373840262);(649.1735594,2.20755829);(650.176511,0.9481090185);(662.181384,1.552139085);(663.1892086,1.648935668);(664.1921727,0.727142836);(665.1684735,3.044937797);(666.1714262,1.308890938)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.140308569);(59.01275342,1.109624678);(71.01275342,1.76611629);(72.02057802,2.711922412);(73.02840262,2.254206666);(73.04679982,1.965185599);(87.00766752,1.219962499);(88.01549212,1.283550889);(89.02331672,1.425277518);(89.04171392,1.631883335);(129.036628,2.261998195);(131.0522772,4.217224955);(160.0550159,0.961164586);(161.0628405,2.082120819);(174.0706651,1.161559012);(175.0784897,0.7276293741);(204.0812284,0.7636378935);(233.0839671,0.9342571799);(234.0917917,0.7360035386);(446.099607,0.8510847367);(487.1023457,1.108131884);(503.0972598,1.065937542);(547.1234723,1.207852462);(548.1312969,0.7168752468);(591.1496848,0.7168327126);(649.1735594,1.599686132);(650.181384,0.7517793396);(662.181384,1.197154032);(663.1892086,1.263938515);(665.1684735,2.575336585);(666.1714262,1.10702909)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7199208751);(43.01783932,1.32062771);(56.99710422,3.218238639);(58.00492882,0.75780688);(59.01275342,2.978455955);(71.01275342,2.001865154);(71.03115062,0.7551927088);(72.02057802,1.890299529);(73.02840262,1.879965752);(73.04679982,2.273761073);(88.01549212,1.132635464);(89.04171392,2.13963619);(102.0311413,1.143105667);(103.0389659,0.7604514767);(119.03388,0.870596733);(129.036628,1.199930303);(131.0522772,2.248025016);(160.0550159,1.112087642);(161.0628405,2.606782988);(233.0839671,0.932115917);(605.1473469,0.8711969438);(619.1629961,1.076113373);(620.1708207,0.8492768763);(649.1735594,1.816515509);(650.176511,0.7801627454);(650.181384,0.7305711459);(662.181384,1.518893982);(663.1892086,1.613617289);(664.1921727,0.7115682406);(665.1684735,2.979718597);(666.1714262,1.280855942)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.404184015);(56.99710422,3.775418245);(58.00492882,1.120239055);(59.01275342,4.257861598);(71.01275342,1.655069433);(72.02057802,2.009018731);(73.02840262,2.546929191);(88.01549212,1.331232711);(89.02331672,2.926844719);(102.0311413,1.367465274);(103.0389659,0.8212442995);(131.03388,0.8924362876);(132.0417046,1.059479313);(161.0444433,1.283834888);(162.0522679,1.0113942);(518.1391308,0.9289174304);(575.1367836,0.9984132645);(589.1524328,1.25067751);(590.1602574,1.03957119);(605.1473469,0.9259119793);(619.1629961,1.627496778);(620.1708207,0.9482818653);(649.1735594,2.193304158);(650.176511,0.9419871092);(650.181384,0.9333190938);(662.181384,2.218089495);(663.184347,0.9777938652);(663.1892086,2.303826463);(664.1921727,1.015934667);(665.1684735,3.166858152);(666.1714262,1.361299381)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.406118208);(56.99710422,3.780444809);(58.00492882,1.121770806);(59.01275342,4.263563477);(71.01275342,1.657332481);(72.02057802,2.011765749);(73.02840262,2.55038553);(88.01549212,1.333052963);(89.02331672,2.930810138);(102.0311413,1.369387814);(103.0389659,0.8224414318);(131.03388,0.8936565544);(132.0417046,1.060927985);(161.0444433,1.285590331);(162.0522679,1.012777123);(518.1391308,0.9301875795);(575.1367836,0.9997784382);(589.1524328,1.252387615);(590.1602574,1.04099264);(605.1473469,0.9271780189);(619.1629961,1.629722125);(620.1708207,0.9495784922);(649.1735594,2.196303157);(650.176511,0.943275129);(650.181384,0.9345952614);(662.181384,2.221122384);(663.184347,0.9791308451);(663.1892086,2.306976585);(664.1921727,1.017323798);(665.1684735,3.171188335);(666.1714262,1.363160745)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.343318278);(56.99710422,3.617015761);(58.00492882,1.072022806);(59.01275342,3.739280458);(71.01275342,1.583833531);(72.02057802,1.922548484);(73.02840262,1.912038411);(88.01549212,1.273935077);(89.02331672,2.801974131);(102.0311413,1.307016602);(103.0389659,1.002454175);(119.03388,1.043183289);(131.03388,0.8540249056);(132.0417046,1.013878226);(161.0444433,1.228577305);(162.0522679,0.9678627463);(647.1763074,0.8493458995);(661.1919566,1.063810305);(662.1997812,0.8842444197);(691.2025199,1.383952865);(692.2103445,0.8063763785);(721.2130832,1.864559615);(722.2157362,0.9600605005);(722.2209078,0.9160301581);(734.2209078,1.885350619);(735.2235767,0.9921530773);(735.2287324,1.95822204);(736.2314024,1.03079495);(737.2079973,5.164862031);(738.2106514,2.661320336);(739.2106687,1.144989399)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8324641387);(56.99710422,1.886646536);(58.00492882,0.8796420249);(59.01275342,3.1750635);(71.03115062,0.7718744099);(73.04679982,2.323986932);(88.01549212,0.974913026);(89.04171392,1.31465);(115.0573631,1.467068194);(129.036628,1.069223886);(131.0522772,1.073400434);(143.0522772,0.9350605551);(145.0679264,1.1288267);(160.0550159,1.027820805);(161.0628405,1.245703252);(174.0706651,1.39480354);(191.0734038,0.9292053344);(205.089053,1.256242471);(233.0839671,1.104832784);(234.0917917,0.8703822204);(518.1391308,0.8933314157);(575.1367836,0.9330723735);(605.1473469,0.8653159156);(649.1735594,0.837574868);(734.2209078,1.668722102);(735.2235767,0.8781537781);(735.2287324,1.756721325);(736.2314024,0.9247263247);(737.2079973,5.190400911);(738.2106514,2.674479863);(739.2106687,1.15065107)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7219766028);(42.01001472,0.7251468711);(43.01783932,1.97618174);(56.99710422,1.042817231);(58.00492882,0.8187355955);(59.01275342,2.466538123);(71.03115062,0.7407720256);(73.04679982,2.230342767);(89.04171392,2.098779048);(129.036628,2.120448802);(131.0522772,3.736518739);(144.0601018,0.9482304882);(145.0679264,1.135263678);(160.0550159,1.283052769);(174.0706651,1.577410144);(205.089053,1.076804733);(233.0839671,1.060313969);(234.0917917,0.8353105015);(518.1391308,0.8573349677);(589.1524328,1.618542429);(590.1602574,1.200093039);(619.1629961,1.05202756);(692.2103445,0.7995547298);(721.2130832,1.882434561);(722.2157362,0.9692642982);(734.2209078,1.323347783);(735.2287324,1.405873291);(736.2314024,0.7400422724);(737.2079973,4.98125569);(738.2106514,2.566712719);(739.2106687,1.104286025)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.09853199);(59.01275342,1.069212961);(71.01275342,1.701301183);(72.02057802,2.613156184);(73.02840262,2.171399193);(73.04679982,1.89361498);(87.00766752,1.175532358);(88.01549212,1.236804906);(89.02331672,1.373369955);(89.04171392,1.572451339);(129.036628,2.181232326);(130.0444526,0.7806149763);(131.0522772,4.422858488);(160.0550159,0.926159676);(161.0628405,0.723531091);(174.0706651,1.119255884);(204.0812284,0.735826761);(233.0839671,0.9002322179);(234.0917917,0.7091988289);(518.1391308,0.7278981337);(559.1418695,0.9537747882);(575.1367836,0.917547228);(619.1629961,1.040065309);(721.2130832,1.369326408);(722.2157362,0.7050652528);(722.2209078,0.743912567);(734.2209078,1.024608343);(735.2287324,1.081764965);(737.2079973,4.229206619);(738.2106514,2.179201209);(739.2106687,0.9375655567)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.288457703);(56.99710422,3.142319496);(58.00492882,0.739472511);(59.01275342,2.907694092);(71.01275342,1.953778858);(71.03115062,0.736921587);(72.02057802,1.844565648);(73.02840262,1.834481887);(73.04679982,2.218749729);(88.01549212,1.105232497);(89.04171392,2.087869862);(102.0311413,1.114725807);(103.0389659,0.7412995425);(119.03388,0.8495335278);(129.036628,1.171250007);(130.0444526,0.8812553081);(131.0522772,2.354116005);(160.0550159,1.08518181);(161.0628405,2.6961793);(205.089053,0.750180618);(233.0839671,0.9095643176);(677.1868707,0.7555214069);(691.2025199,0.9331025263);(692.2103445,0.7364102534);(721.2130832,1.574659643);(722.2157362,0.8107911985);(734.2209078,1.31646919);(735.2287324,1.398565741);(737.2079973,4.955363758);(738.2106514,2.553371273);(739.2106687,1.098546087)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.345609106);(56.99710422,3.622985548);(58.00492882,1.073838057);(59.01275342,3.745494387);(71.01275342,1.586515428);(72.02057802,1.925803925);(73.02840262,1.915276055);(88.01549212,1.276092224);(89.02331672,2.806676953);(102.0311413,1.309289958);(103.0389659,1.00422388);(119.03388,1.044949706);(131.03388,0.8554710214);(132.0417046,1.015595021);(161.0444433,1.230657649);(162.0522679,0.9695016232);(647.1763074,0.8507840924);(661.1919566,1.065611649);(662.1997812,0.885741706);(691.2025199,1.386296305);(692.2103445,0.8077418113);(721.2130832,1.867716864);(722.2157362,0.9616861659);(722.2209078,0.917581267);(734.2209078,1.888543073);(735.2235767,0.9938330848);(735.2287324,1.961537887);(736.2314024,1.032540389);(737.2079973,5.173607664);(738.2106514,2.665826735);(739.2106687,1.146928203)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8491651671);(56.99710422,1.923701896);(58.00492882,0.8972895436);(59.01275342,3.237518928);(88.01549212,0.9944718866);(102.0495385,0.7392426423);(115.0573631,1.49650075);(129.036628,1.090228156);(131.0522772,1.094935165);(143.0522772,0.9538198892);(145.0679264,1.151473401);(159.0471913,0.78714259);(160.0550159,1.04844111);(161.0628405,1.27069475);(174.0706651,1.422786312);(191.0734038,0.9478472);(205.089053,1.281445408);(233.0839671,1.126998116);(234.0917917,0.8878439674);(518.1391308,0.9112535731);(575.1367836,0.9517918203);(605.1473469,0.8826760216);(649.1735594,0.8543784286);(691.2025199,0.7677391244);(734.2209078,1.702200271);(735.2235767,0.8957714393);(735.2287324,1.791964948);(736.2314024,0.9432783318);(737.2079973,5.218346019);(738.2106514,2.688879257);(739.2106687,1.156846173)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.18157312);(56.99710422,1.269710867);(59.01275342,2.131050837);(73.04679982,2.364041758);(89.04171392,1.337308508);(115.0573631,1.745724358);(129.036628,0.8009375115);(130.0444526,0.9641782953);(131.0522772,1.02514637);(160.0550159,1.102825784);(161.0628405,0.8661886092);(217.1074502,1.11893839);(233.1023643,1.162372503);(245.1023643,0.8331450804);(246.1101889,1.183499191);(247.1180135,1.321103696);(263.1129276,0.8408233204);(277.1285768,1.000533643);(305.1234909,0.9988707166);(306.1313155,0.7869019744);(446.099607,1.0238218);(517.112909,0.903295346);(619.1629961,1.501302138);(620.1708207,1.092179128);(649.1735594,1.378746871);(663.1892086,0.8541335808);(734.2209078,1.172831082);(735.2287324,1.275325616);(737.2079973,5.203885086);(738.2106514,2.68142791);(739.2106687,1.153640353)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.261552826);(73.04679982,2.171058707);(89.04171392,1.228140438);(115.0573631,1.370528866);(129.036628,3.066247682);(131.0522772,4.149615042);(143.0522772,1.18528917);(144.0601018,0.91371871);(145.0679264,1.09488141);(159.0471913,1.044651202);(160.0550159,1.410245702);(161.0628405,1.158791187);(246.1101889,0.8304663821);(247.1180135,0.8340813229);(263.1129276,0.954778892);(277.1285768,1.043593448);(305.1234909,0.9173302286);(446.099607,0.9402444882);(487.1023457,1.224219929);(503.0972598,1.144377331);(589.1524328,0.9575313161);(590.1602574,1.056722657);(619.1629961,1.660358729);(620.1708207,0.9048472698);(649.1735594,1.001566519);(663.1892086,0.980287469);(734.2209078,0.9636466923);(735.2287324,1.042973349);(737.2079973,4.779078029);(738.2106514,2.462535779);(739.2106687,1.059465606)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9355538743);(56.99710422,1.444919568);(59.01275342,1.159083404);(71.03115062,0.8674609044);(73.04679982,2.61178215);(89.04171392,1.477452113);(102.0495385,0.8144485252);(103.0573631,0.8022070683);(115.0573631,1.648745295);(129.036628,1.760105089);(131.0522772,2.079020725);(143.0522772,1.050855508);(145.0679264,1.268617041);(160.0550159,0.972764101);(161.0628405,2.3358236);(174.0706651,1.508882765);(175.0784897,1.184519411);(191.0734038,0.8863761229);(305.1234909,0.9515975454);(446.099607,0.7920817141);(589.1524328,1.238136267);(590.1602574,1.062317457);(605.1473469,0.9724739117);(619.1629961,1.021970495);(649.1735594,1.127024389);(663.1892086,0.9436427392);(734.2209078,1.295738231);(735.2287324,1.408973707);(737.2079973,5.749227623);(738.2106514,2.96242887);(739.2106687,1.274536404)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8181303676);(56.99710422,1.854820211);(58.00492882,0.8644959221);(59.01275342,3.121424247);(71.03115062,0.7585839021);(73.04679982,2.283971398);(88.01549212,0.9581265009);(89.04171392,1.292013719);(115.0573631,1.441807502);(129.036628,1.05118373);(131.0522772,1.054918105);(143.0522772,0.9189602292);(145.0679264,1.109390014);(160.0550159,1.010123288);(161.0628405,1.22425413);(174.0706651,1.370787137);(191.0734038,0.9132058265);(205.089053,1.234611879);(233.0839671,1.085809238);(234.0917917,0.8553955574);(518.1391308,0.8779496023);(575.1367836,0.917006281);(605.1473469,0.8504164867);(649.1735594,0.9319936654);(734.2209078,1.639989236);(735.2235767,0.8630333007);(735.2287324,1.726473246);(736.2314024,0.9088039386);(737.2079973,5.027628914);(738.2106514,2.590607646);(739.2106687,1.114566425)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7430143851);(42.01001472,0.7462770323);(43.01783932,2.034173526);(56.99710422,1.072876957);(58.00492882,0.8425928523);(59.01275342,2.537981506);(129.036628,2.181077293);(131.0522772,3.843363722);(144.0601018,0.9758611158);(145.0679264,1.168344293);(160.0550159,1.320439833);(174.0706651,1.62337453);(205.089053,1.108181904);(233.0839671,1.091210614);(234.0917917,0.859650737);(518.1391308,0.8823169773);(589.1524328,1.665705375);(590.1602574,1.235062726);(619.1629961,1.082682746);(620.1708207,0.7281300048);(691.2025199,0.7238225611);(692.2103445,0.8228530726);(721.2130832,1.937287098);(722.2157362,0.997507833);(734.2209078,1.361909009);(735.2235767,0.7166954521);(735.2287324,1.446839239);(736.2314024,0.761606473);(737.2079973,5.052638938);(738.2106514,2.603494667);(739.2106687,1.120110854)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.023775596);(58.00492882,0.8252449744);(59.01275342,2.04007982);(73.04679982,2.248075166);(89.04171392,1.465041595);(129.036628,1.345706372);(130.0444526,0.8221238597);(131.0522772,1.312236663);(145.0679264,1.193973185);(159.0471913,0.9651417312);(160.0550159,1.08164137);(161.0628405,1.755799467);(201.0761518,1.420158612);(203.091801,4.233128358);(204.0932298,0.8230053892);(232.0945397,0.9785667687);(233.1023643,0.7901078505);(246.1101889,0.8892823302);(247.1180135,0.7804224324);(277.1285768,0.9651529844);(305.1234909,0.9498717373);(446.099607,0.9735988607);(487.1023457,0.8019506999);(503.0972598,0.7676788151);(663.1892086,1.206050689);(721.2130832,1.576699869);(722.2157362,0.8118417099);(735.2287324,0.7976836829);(737.2079973,4.948611752);(738.2106514,2.549892139);(739.2106687,1.097049246)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7642414329);(43.01783932,2.083493809);(58.00492882,0.8628757699);(59.01275342,2.133106532);(71.03115062,0.7807089804);(73.04679982,2.350586371);(89.04171392,2.211929709);(129.036628,1.456300929);(130.0444526,0.8170666606);(131.0522772,2.772615978);(144.0601018,0.9993520705);(145.0679264,1.196468708);(160.0550159,0.8142558388);(161.0628405,1.298622303);(174.0706651,1.12289105);(191.0734038,0.7977325498);(233.1023643,3.429428073);(277.1285768,0.7664453393);(305.1234909,0.8564313914);(517.112909,1.002747391);(589.1524328,0.8024397063);(619.1629961,1.317614305);(620.1708207,1.226159471);(663.1892086,1.108822775);(721.2130832,1.762259142);(722.2157362,0.9073860554);(734.2209078,0.8730269744);(735.2287324,0.8196059701);(737.2079973,5.174266197);(738.2106514,2.66616606);(739.2106687,1.147074193)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7100653698);(42.01001472,0.7131833347);(43.01783932,1.943357372);(56.99710422,1.025790232);(58.00492882,0.8052280242);(59.01275342,2.426077996);(71.03115062,0.7285507041);(73.04679982,2.193546377);(89.04171392,2.064153208);(129.036628,2.0860947);(131.0522772,3.675977073);(144.0601018,0.9325864989);(145.0679264,1.116533999);(160.0550159,1.261884853);(174.0706651,1.551385893);(205.089053,1.059039514);(233.0839671,1.042820817);(234.0917917,0.821529476);(518.1391308,0.8431905806);(589.1524328,1.591839575);(590.1602574,1.180293799);(619.1629961,1.034671117);(692.2103445,0.7863636061);(721.2130832,1.851377991);(722.2157362,0.9532732912);(734.2209078,1.301515076);(735.2287324,1.382679071);(736.2314024,0.7278329905);(737.2079973,4.828579376);(738.2106514,2.488042548);(739.2106687,1.070439475)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.128274124);(59.01275342,1.097985154);(71.01275342,1.7474444);(72.02057802,2.683475418);(73.02840262,2.922949784);(87.00766752,1.207165575);(88.01549212,1.270086948);(89.02331672,1.410326921);(129.036628,2.238747534);(130.0444526,0.8016210866);(131.0522772,4.539403041);(160.0550159,0.9510823496);(161.0628405,0.7436015579);(174.0706651,1.149374718);(175.0784897,0.7194662672);(190.0655792,0.6634571593);(204.0812284,0.755627634);(233.0839671,0.9244571916);(234.0917917,0.7282831525);(518.1391308,0.7474856498);(559.1418695,0.979440576);(575.1367836,0.9422381432);(619.1629961,1.068053149);(678.1946953,0.7070282674);(721.2130832,1.406174562);(722.2157362,0.7240383431);(734.2209078,1.05218024);(735.2287324,1.11087493);(737.2079973,4.280519583);(738.2106514,2.205641457);(739.2106687,0.9489410397)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7300142332);(43.01783932,1.33927444);(59.01275342,1.301858917);(71.01275342,1.284282209);(71.03115062,0.7657805814);(72.02057802,1.438761318);(73.02840262,1.954578067);(73.04679982,2.305639416);(89.02331672,0.8868651837);(89.04171392,1.914595008);(129.036628,1.645506166);(131.0522772,2.963197683);(174.0706651,0.9038403748);(175.0784897,0.8253912845);(201.0761518,0.996031877);(202.0839764,0.7344195413);(203.091801,2.922867972);(232.0945397,1.003623966);(233.1023643,2.45924715);(305.1234909,0.8400550593);(446.099607,0.6992370404);(559.1418695,0.7555028226);(560.1496941,0.7318703117);(663.1892086,1.236932843);(721.2130832,1.357612103);(722.2157362,0.6990335654);(734.2209078,0.73585809);(735.2287324,0.8181091847);(737.2079973,5.075325988);(738.2106514,2.615184719);(739.2106687,1.125140307)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.089429291);(59.01275342,1.060405382);(71.01275342,1.687179668);(72.02057802,2.591630464);(73.02840262,2.822908551);(73.04679982,1.878016437);(87.00766752,1.16584898);(88.01549212,1.226616798);(89.02331672,1.362056901);(89.04171392,1.559498364);(129.036628,1.784822568);(130.0444526,0.7741847062);(131.0522772,4.554566964);(160.0550159,0.91853049);(161.0628405,0.7173931821);(174.0706651,1.110036079);(175.0784897,0.8118549147);(204.0812284,0.7297654312);(233.0839671,0.8928166079);(234.0917917,0.7033568452);(518.1391308,0.7219021155);(559.1418695,0.9459181243);(575.1367836,0.9099889865);(619.1629961,1.031497832);(721.2130832,1.358046662);(722.2157362,0.6992573192);(734.2209078,1.016168192);(735.2287324,1.07285399);(737.2079973,4.134014002);(738.2106514,2.130150905);(739.2106687,0.9164624688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7228642129);(43.01783932,1.326064957);(56.99710422,3.231058932);(58.00492882,0.7609051117);(59.01275342,2.990407695);(71.01275342,2.009989424);(72.02057802,1.898027864);(73.02840262,1.887651839);(88.01549212,1.137266151);(102.0311413,1.147904749);(103.0389659,0.7636913149);(119.03388,0.8741560967);(129.036628,1.204775234);(130.0444526,0.9067972895);(131.0522772,2.421401197);(160.0550159,1.116634322);(161.0628405,2.773425958);(205.089053,0.7737117986);(233.0839671,0.935926797);(677.1868707,0.7774191629);(691.2025199,0.9601472284);(692.2103445,0.7577540987);(721.2130832,1.620299001);(722.2157362,0.8342908739);(734.2209078,1.354625251);(735.2235767,0.7128624238);(735.2287324,1.439101258);(736.2314024,0.7575332517);(737.2079973,5.025616431);(738.2106514,2.589570666);(739.2106687,1.114120281)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.267166255);(56.99710422,3.092010157);(58.00492882,0.7273348744);(59.01275342,2.860815423);(71.01275342,1.921936116);(71.03115062,0.7248258211);(72.02057802,1.814289111);(73.02840262,1.804370863);(73.04679982,2.182331367);(88.01549212,1.087091308);(89.04171392,2.05359975);(102.0311413,1.095956404);(103.0389659,0.728639938);(119.03388,0.8355893594);(129.036628,1.152254235);(130.0444526,0.8667904612);(131.0522772,2.315989137);(160.0550159,1.067369731);(161.0628405,2.652412195);(205.089053,0.7368964074);(233.0839671,0.8946348091);(677.1868707,0.7431203452);(691.2025199,0.9177866637);(692.2103445,0.7243228805);(721.2130832,1.548813318);(722.2157362,0.7974829432);(734.2209078,1.294860781);(735.2287324,1.375609806);(737.2079973,4.803892154);(738.2106514,2.475321858);(739.2106687,1.064966607)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.343897981);(56.99710422,3.618526498);(58.00492882,1.072482166);(59.01275342,3.740852965);(71.01275342,1.584512201);(72.02057802,1.923372293);(73.02840262,1.912857716);(88.01549212,1.274480956);(89.02331672,2.803164221);(102.0311413,1.307591871);(103.0389659,1.002901988);(119.03388,1.043630292);(131.03388,0.8543908539);(132.0417046,1.014312671);(161.0444433,1.229103749);(162.0522679,0.968277474);(647.1763074,0.8497098429);(661.1919566,1.064266146);(662.1997812,0.884623317);(691.2025199,1.384545886);(692.2103445,0.8067219095);(721.2130832,1.865358576);(722.2157362,0.9604718849);(722.2209078,0.7937664837);(734.2209078,1.886158489);(735.2235767,0.9925782134);(735.2287324,1.959061135);(736.2314024,1.031236644);(737.2079973,5.092723653);(738.2106514,2.624149288);(739.2106687,1.128997166)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8241311552);(58.00492882,0.8708367897);(59.01275342,1.353403137);(87.00766752,0.9386338253);(88.01549212,0.9651541261);(89.02331672,1.610490357);(115.0573631,1.45238281);(131.0522772,1.062655673);(143.0522772,0.9257005793);(144.0601018,1.220695983);(145.0679264,1.117527121);(160.0550159,1.017532297);(161.0628405,1.233233736);(173.0628405,0.9720634128);(174.0706651,1.380841528);(175.0784897,1.379823984);(191.0734038,0.9199039694);(205.089053,1.243667458);(233.0839671,1.093773385);(234.0917917,0.8616696761);(590.1786546,0.7865614798);(647.1763074,0.8211586396);(751.2236465,0.8935144468);(752.2314711,0.8723663022);(806.2604316,1.475239965);(807.2628886,0.9023445176);(807.2682562,1.553037416);(808.2707142,0.9501630571);(809.2475211,6.719549644);(810.2499615,4.036369297);(811.2497163,2.025881624)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7245139335);(43.01783932,1.974444975);(56.99710422,1.041916548);(58.00492882,0.8180209698);(59.01275342,2.464397741);(129.036628,2.118631774);(130.0444526,1.091820418);(131.0522772,3.134956248);(144.0601018,0.9474028342);(145.0679264,1.134272774);(160.0550159,1.281932869);(174.0706651,1.576033316);(191.0734038,0.8909849934);(205.089053,1.075864854);(233.0839671,1.059388484);(234.0917917,0.8345814086);(590.1786546,0.7618343851);(661.1919566,1.437376006);(662.1997812,1.065762558);(691.2025199,0.9340190372);(751.2236465,0.8654250769);(752.2314711,0.8449417654);(793.252607,1.679420568);(794.2550463,1.008182275);(806.2604316,1.180708286);(807.2628886,0.7221914227);(807.2682562,1.25433977);(808.2707142,0.767416997);(809.2475211,6.508307491);(810.2499615,3.909478153);(811.2497163,1.962194083)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.095145719);(59.01275342,1.065936572);(71.01275342,2.16408337);(72.02057802,2.605148691);(73.02840262,2.83763315);(87.00766752,1.171930175);(88.01549212,1.233014965);(89.02331672,1.369161538);(129.036628,1.793966537);(130.0444526,0.7782229381);(131.0522772,3.051373851);(160.0550159,0.9233216452);(161.0628405,0.7212474839);(174.0706651,1.115826149);(175.0784897,0.816318192);(191.0734038,0.9332940103);(204.0812284,0.7335719673);(205.089053,1.489337529);(233.0839671,0.8974736367);(631.1813933,0.8453765743);(647.1763074,0.813160947);(691.2025199,0.9213732635);(751.2236465,0.733155214);(752.2314711,0.7158025315);(793.252607,1.218969803);(794.2550463,0.7317665232);(806.2604316,0.9121639168);(807.2682562,0.9630488292);(809.2475211,5.513590603);(810.2499615,3.311961218);(811.2497163,1.662296207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.278595508);(56.99710422,3.096767339);(58.00492882,0.7338506764);(59.01275342,2.88598442);(71.01275342,1.508037056);(72.02057802,1.830542351);(73.02840262,1.820535251);(88.01549212,1.096829975);(101.0233167,0.8183054497);(102.0311413,1.106030476);(103.0389659,0.7354340334);(119.03388,0.8430749551);(129.036628,1.311346109);(130.0444526,0.8745555707);(131.0522772,2.336458636);(160.0550159,1.076931722);(161.0628405,2.675909422);(205.089053,0.7440239462);(233.0839671,0.9026493612);(751.2236465,0.8551279087);(752.2314711,0.8348883157);(763.2420437,0.8267717497);(793.252607,1.395375768);(794.2550463,0.8376657663);(806.2604316,1.166659754);(807.2628886,0.7135985049);(807.2682562,1.239415141);(808.2707142,0.7582859675);(809.2475211,6.430869086);(810.2499615,3.862961643);(811.2497163,1.938847125)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.348520553);(56.99710422,3.630571741);(58.00492882,1.076145027);(59.01275342,5.42731717);(71.01275342,1.589923804);(72.02057802,1.929941208);(73.02840262,1.919390721);(88.01549212,1.278833705);(89.02331672,0.8544448041);(102.0311413,1.3121794);(103.0389659,1.006473296);(119.03388,1.047194614);(131.03388,0.8573088647);(132.0417046,1.017776865);(133.0495292,0.8924543289);(161.0444433,1.233301521);(162.0522679,0.9715844431);(733.2314804,0.9533544395);(751.2236465,0.9723195792);(752.2314711,1.017315734);(763.2420437,1.240391199);(793.252607,1.671328685);(794.2550463,1.003324592);(794.2604316,0.8210994359);(806.2604316,1.690078039);(807.2628886,1.033752263);(807.2682562,1.7554035);(808.2707142,1.073972551);(809.2475211,6.78006671);(810.2499615,4.07272132);(811.2497163,2.044126956)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.147606996);(56.99710422,1.23316728);(59.01275342,2.069631667);(73.04679982,2.295038584);(89.04171392,1.298274286);(115.0573631,1.948518589);(129.036628,0.7775592314);(130.0444526,0.9360352381);(131.0522772,0.9947645748);(160.0550159,1.070635794);(161.0628405,0.8402182454);(217.1074502,1.086278096);(233.1023643,1.128444426);(245.1023643,0.8088267051);(246.1101889,1.148954454);(247.1180135,1.282542471);(263.1129276,0.8162808276);(277.1285768,0.9713294229);(305.1234909,0.9697150345);(306.1313155,0.7639333726);(518.1391308,0.8822037848);(589.1524328,0.7834768849);(691.2025199,1.295122347);(692.2103445,0.9421840701);(721.2130832,1.189059218);(751.2236465,0.8213533516);(806.2604316,1.016759332);(807.2682562,1.105615651);(809.2475211,6.702945341);(810.2499615,4.02639525);(811.2497163,2.020875581)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.203765372);(73.04679982,2.11442221);(89.04171392,1.196101889);(115.0573631,1.334775824);(129.036628,1.575231774);(131.0522772,2.525207764);(143.0522772,1.546905824);(144.0601018,0.8890787411);(145.0679264,1.065670553);(159.0471913,1.931275142);(160.0550159,2.01366005);(161.0628405,1.806490704);(245.1023643,0.8048088205);(246.1101889,0.8088019718);(247.1180135,0.8115823926);(263.1129276,0.9298715362);(277.1285768,1.016369183);(305.1234909,0.8933997976);(518.1391308,0.8127755627);(559.1418695,1.064990834);(575.1367836,0.9956299513);(661.1919566,0.8288933756);(662.1997812,0.9147574215);(691.2025199,1.43691117);(721.2130832,0.8665308707);(735.2287324,0.8479933616);(806.2604316,0.8380806859);(807.2682562,0.9070716695);(809.2475211,6.175432779);(810.2499615,3.709523493);(811.2497163,1.861835458)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9021449465);(56.99710422,1.394322821);(59.01275342,1.117692165);(71.03115062,0.8364835983);(73.04679982,2.518514575);(89.04171392,1.424691826);(115.0573631,1.589868074);(129.036628,0.9969240058);(131.0522772,3.346487305);(143.0522772,1.013329122);(144.0601018,1.33624934);(145.0679264,1.223314321);(160.0550159,0.9380263841);(174.0706651,1.45500008);(175.0784897,1.142219845);(191.0734038,0.8547233483);(277.1285768,0.8215615644);(305.1234909,0.9176156929);(661.1919566,1.06121041);(662.1997812,0.9105139732);(677.1868707,0.8333979331);(691.2025199,0.8756967199);(721.2130832,0.965439203);(735.2287324,0.8082281607);(751.2236465,0.9013314205);(752.2314711,0.8062153528);(806.2604316,1.115764769);(807.2682562,1.213273341);(809.2475211,7.355634738);(810.2499615,4.418459538);(811.2497163,2.217655355)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7973565721);(58.00492882,0.8425448221);(59.01275342,1.309433431);(73.04679982,2.225977273);(87.00766752,0.9081392503);(88.01549212,0.9337979528);(89.02331672,1.558168335);(89.04171392,1.259207176);(115.0573631,1.405197427);(131.0522772,1.028131845);(143.0522772,0.8956261829);(144.0601018,1.181037701);(145.0679264,1.081220615);(160.0550159,0.9844744484);(161.0628405,1.193168125);(173.0628405,0.9404827688);(174.0706651,1.335980396);(175.0784897,1.334995911);(191.0734038,0.8900178948);(205.089053,1.203262872);(233.0839671,1.058238596);(234.0917917,0.833675532);(751.2236465,0.8644857217);(752.2314711,0.8440246434);(806.2604316,1.427311993);(807.2628886,0.8730289189);(807.2682562,1.502581941);(808.2707142,0.9192939175);(809.2475211,6.501243202);(810.2499615,3.905234702);(811.2497163,1.960064266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9933343735);(58.00492882,0.8008713124);(59.01275342,1.565665812);(73.04679982,2.181678125);(89.04171392,1.4217715);(115.0573631,0.7439765685);(130.0444526,0.79784238);(131.0522772,1.273479671);(144.0601018,1.142324606);(145.0679264,1.158000365);(159.0471913,0.9366362098);(160.0550159,1.049695025);(161.0628405,1.70394182);(201.0761518,1.379035887);(203.091801,3.601569616);(232.0945397,0.9496647379);(233.1023643,0.7660239779);(246.1101889,0.8630173209);(247.1180135,0.7564396853);(263.1129276,0.7918167339);(277.1285768,0.9366471306);(305.1234909,0.9218172161);(306.1313155,0.7261998729);(518.1391308,0.8386284713);(735.2287324,1.039595203);(751.2236465,0.7807836664);(793.252607,1.366305121);(794.2550463,0.8202142047);(809.2475211,6.371862035);(810.2499615,3.827516671);(811.2497163,1.921057049)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7388839223);(42.01001472,0.7421284323);(43.01783932,2.022785979);(58.00492882,0.8379088267);(59.01275342,1.638707363);(71.03115062,0.7581194982);(73.04679982,2.282573154);(89.04171392,2.147928464);(129.036628,1.414804255);(130.0444526,0.7934251844);(131.0522772,2.693837619);(144.0601018,0.9704362436);(145.0679264,1.161849395);(160.0550159,0.7906956925);(161.0628405,1.261047219);(174.0706651,1.090400675);(191.0734038,0.7746504979);(233.1023643,3.331201246);(277.1285768,0.7426473561);(305.1234909,0.8316509135);(589.1524328,0.8699646377);(691.2025199,1.136958568);(692.2103445,1.058040971);(735.2287324,0.9563777988);(751.2236465,0.8168921968);(793.252607,1.528048289);(794.2550463,0.9173111432);(806.2604316,0.7570490283);(809.2475211,6.666538505);(810.2499615,4.004526012);(811.2497163,2.00989926)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.89119148);(56.99710422,0.9987112522);(58.00492882,0.7837553141);(59.01275342,2.361744251);(73.04679982,2.135051908);(89.04171392,2.009109218);(129.036628,2.031441895);(130.0444526,1.046085719);(131.0522772,3.005587733);(144.0601018,0.9077175687);(145.0679264,1.086759811);(160.0550159,1.228234648);(174.0706651,1.510015675);(191.0734038,0.8536629855);(205.089053,1.03079851);(233.0839671,1.01501231);(234.0917917,0.7996220613);(590.1786546,0.7299223);(661.1919566,1.377166508);(662.1997812,1.021119384);(691.2025199,0.8948943987);(751.2236465,0.8291737351);(752.2314711,0.8095484385);(793.252607,1.609072191);(794.2550463,0.9659510512);(806.2604316,1.13125021);(807.2682562,1.201797382);(808.2707142,0.7352710648);(809.2475211,6.235684377);(810.2499615,3.745716052);(811.2497163,1.880000753)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7076957527);(43.01783932,1.298047259);(59.01275342,1.26205762);(71.01275342,1.245018279);(71.03115062,0.7423686282);(72.02057802,1.394774551);(73.02840262,1.894821406);(73.04679982,2.235149875);(87.00766752,0.674222865);(89.02331672,0.8597513516);(89.04171392,1.856060737);(129.036628,1.596180321);(131.0522772,2.874369639);(174.0706651,0.8762075659);(175.0784897,0.7982004612);(201.0761518,0.9660413744);(202.0839764,0.7119663788);(203.091801,2.154494251);(232.0945397,0.9729405065);(233.1023643,2.384885577);(305.1234909,0.8143723375);(735.2287324,1.065075118);(751.2236465,0.7999202514);(752.2314711,0.7155059426);(793.252607,1.175194575);(794.2550463,0.7054875728);(807.2682562,0.7082307467);(809.2475211,6.528032924);(810.2499615,3.921327032);(811.2497163,1.968141117);(812.2506864,0.678172084)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.058160177);(59.01275342,1.030143832);(71.01275342,2.091416313);(72.02057802,2.517671244);(73.02840262,2.742349182);(73.04679982,1.824422133);(87.00766752,1.13257831);(88.01549212,1.191611953);(89.02331672,1.323186905);(89.04171392,1.514993839);(129.036628,1.734766393);(130.0444526,0.7520912412);(131.0522772,2.950580303);(160.0550159,0.8923177256);(174.0706651,1.078358182);(175.0784897,0.7874757486);(191.0734038,0.9019552319);(204.0812284,0.7089395909);(205.089053,1.439327545);(233.0839671,0.867337659);(631.1813933,0.8169899471);(647.1763074,0.7858560779);(691.2025199,0.890434768);(751.2236465,0.7085368316);(793.252607,1.17803841);(794.2550463,0.7071947712);(806.2604316,0.8815346589);(807.2682562,0.9307109232);(809.2475211,5.328451523);(810.2499615,3.200749941);(811.2497163,1.606478499)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.227455083);(56.99710422,2.976644418);(59.01275342,2.773283526);(71.01275342,1.448112627);(72.02057802,1.757802623);(73.02840262,1.748193173);(73.04679982,2.114386169);(88.01549212,1.053245562);(89.04171392,1.989662511);(101.0233167,0.7845113511);(102.0311413,1.060978196);(103.0389659,0.7050623302);(119.03388,0.8095739314);(129.036628,1.259954437);(130.0444526,0.839803611);(131.0522772,2.244813382);(160.0550159,1.034138001);(161.0628405,2.570715683);(205.089053,0.7121936082);(233.0839671,0.8667810467);(751.2236465,0.8211479403);(752.2314711,0.8017126021);(763.2420437,0.7939185617);(793.252607,1.339928128);(794.2550463,0.804379686);(806.2604316,1.120300536);(807.2682562,1.190164863);(808.2707142,0.7281541791);(809.2475211,6.175327516);(810.2499615,3.709460262);(811.2497163,1.861803722)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.17210133);(56.99710422,1.259520074);(58.00492882,0.751805723);(59.01275342,2.113922582);(115.0573631,2.37924542);(129.036628,0.7944162169);(130.0444526,0.9563278817);(131.0522772,1.016668876);(160.0550159,1.093846492);(161.0628405,0.8589403811);(217.1074502,1.109827908);(233.1023643,1.152908377);(245.1023643,0.8263615493);(246.1101889,1.17386305);(247.1180135,1.310347169);(263.1129276,0.8339772725);(277.1285768,0.9923872219);(305.1234909,0.9907378346);(306.1313155,0.7804949582);(518.1391308,0.9013293972);(589.1524328,0.8004621613);(691.2025199,1.323199769);(692.2103445,0.9626100165);(721.2130832,1.214837259);(735.2287324,0.7524785428);(751.2236465,0.8391597656);(806.2604316,1.038802022);(807.2682562,1.12958469);(809.2475211,6.780970164);(810.2499615,4.073264016);(811.2497163,2.044399339)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.254542937);(115.0573631,1.36618985);(129.036628,1.611573859);(131.0522772,2.583584332);(143.0522772,1.583312341);(144.0601018,0.9107262314);(145.0679264,1.09133462);(159.0471913,1.976727813);(160.0550159,2.061051654);(161.0628405,1.849652284);(245.1023643,0.8237500423);(246.1101889,0.8278371727);(247.1180135,0.8313488526);(263.1129276,0.9517561162);(277.1285768,1.04028949);(305.1234909,0.9144260132);(518.1391308,0.8319042822);(559.1418695,1.090055454);(575.1367836,1.019062159);(661.1919566,0.8484014288);(662.1997812,0.9362862899);(678.1946953,0.7788900674);(691.2025199,1.470728957);(692.2103445,0.8015030593);(721.2130832,0.8869247245);(735.2287324,0.8679509341);(806.2604316,0.857804963);(807.2682562,0.9284196533);(809.2475211,6.258664296);(810.2499615,3.75951987);(811.2497163,1.886928985)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9292559727);(56.99710422,1.43538686);(59.01275342,1.15128076);(102.0495385,0.8089658729);(103.0573631,0.7968068222);(115.0573631,1.637646378);(129.036628,1.026277695);(131.0522772,3.444616326);(143.0522772,1.043781426);(144.0601018,1.376405959);(145.0679264,1.260077046);(160.0550159,0.96621571);(174.0706651,1.498725365);(175.0784897,1.17654554);(191.0734038,0.880409273);(277.1285768,0.8474501356);(305.1234909,0.945191642);(661.1919566,1.093101631);(662.1997812,0.9378765032);(677.1868707,0.8584429919);(691.2025199,0.9020129308);(721.2130832,0.9944523319);(735.2287324,0.832516824);(751.2236465,0.9284179989);(752.2314711,0.8304435277);(806.2604316,1.149295443);(807.2682562,1.249734318);(809.2475211,7.502236175);(810.2499615,4.506521621);(811.2497163,2.261854322);(812.2506864,0.7793782905)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8258629725);(58.00492882,0.8726667536);(59.01275342,1.356247159);(87.00766752,0.9406062569);(88.01549212,0.967182287);(89.02331672,1.613874618);(115.0573631,1.455434826);(131.0522772,1.064888723);(143.0522772,0.9276458331);(144.0601018,1.223261136);(145.0679264,1.119875476);(160.0550159,1.019670525);(161.0628405,1.235825236);(173.0628405,0.9741060928);(174.0706651,1.383743208);(175.0784897,1.382723526);(191.0734038,0.9218370423);(205.089053,1.246280882);(233.0839671,1.096071824);(234.0917917,0.8634803763);(590.1786546,0.7882143488);(647.1763074,0.8228842105);(751.2236465,0.8953920652);(752.2314711,0.8741994801);(806.2604316,1.478340013);(807.2628886,0.9042406913);(807.2682562,1.556300947);(808.2707142,0.9521597161);(809.2475211,6.66750524);(810.2499615,4.005106721);(811.2497163,2.010190721)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8044674522);(73.04679982,2.422119223);(89.04171392,1.370162196);(115.0573631,1.466215579);(131.0522772,1.85699823);(203.091801,3.179061144);(215.091801,0.8084711093);(216.0996256,0.9345532773);(217.1074502,1.814356254);(231.0867151,0.78082312);(232.0945397,1.840059991);(233.1023643,2.351953431);(319.1575373,0.9829639314);(335.1524514,0.7861412178);(349.1681006,0.9168425656);(377.1630147,0.9155053997);(446.099607,1.048974052);(487.1023457,0.8640370374);(589.1524328,1.010038496);(590.1602574,0.996109184);(691.2025199,1.053534404);(692.2103445,0.9579138059);(721.2130832,1.438561761);(722.2157362,0.7407144902);(735.2287324,1.424038509);(736.2314024,0.7496043211);(751.2236465,0.7930066225);(809.2475211,7.004590316);(810.2499615,4.207590506);(811.2497163,2.111818732);(812.2506864,0.7276797877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8797211665);(73.04679982,2.648695783);(89.04171392,1.498333688);(113.0417139,0.7781525856);(115.0573631,2.251005498);(130.0444526,0.7773290933);(131.0522772,1.187207426);(216.0996256,0.7930557275);(217.1074502,1.253669647);(233.1023643,2.420348167);(245.1023643,1.054706443);(246.1101889,1.158968131);(247.1180135,1.139937094);(263.1129276,0.7996220684);(349.1681006,1.782585561);(377.1630147,0.8632959426);(446.099607,0.8032766041);(589.1524328,1.729766916);(590.1602574,0.8525169097);(691.2025199,1.615246921);(692.2051539,0.8125184129);(692.2103445,1.51895487);(693.2129796,0.7643084549);(721.2130832,1.539611342);(722.2157362,0.7927448521);(735.2287324,1.404895172);(751.2236465,0.8671882362);(809.2475211,7.659833032);(810.2499615,4.601188548);(811.2497163,2.309368307);(812.2506864,0.7957504183)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.72111165);(71.03115062,0.7519038464);(73.04679982,2.263858849);(89.04171392,1.280636304);(115.0573631,2.297121553);(129.036628,0.7669955349);(130.0444526,0.9233185321);(131.0522772,0.981044746);(159.0471913,0.9964600872);(160.0550159,1.056090444);(161.0628405,1.50814782);(217.1074502,1.071520234);(233.1023643,1.113113704);(245.1023643,0.7978382177);(246.1101889,1.133345089);(247.1180135,1.265118217);(263.1129276,0.8051910707);(277.1285768,0.9581332202);(305.1234909,0.9565407645);(306.1313155,0.7535547931);(518.1391308,0.8702184175);(589.1524328,0.7728327929);(691.2025199,1.277527187);(692.2103445,0.9293838279);(721.2130832,1.172905001);(751.2236465,0.8101946809);(806.2604316,1.002945931);(807.2682562,1.090595074);(809.2475211,6.546912975);(810.2499615,3.932668099);(811.2497163,1.973833277)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8400686949);(73.04679982,2.529308711);(89.04171392,1.430797932);(102.0495385,0.7887303118);(103.0573631,0.776875409);(115.0573631,1.596682111);(131.0522772,2.14209121);(143.0522772,0.8991412488);(144.0601018,1.072960769);(145.0679264,1.244725464);(161.0628405,0.8637872003);(201.0761518,0.9966231275);(202.0839764,0.805665331);(203.091801,4.009182088);(204.0932298,0.7794657251);(232.0945397,0.8384127474);(247.1180135,0.9110886658);(263.1129276,1.177326504);(377.1630147,0.82438382);(446.099607,0.7670697877);(559.1418695,0.8287938942);(560.1496941,0.8028688015);(691.2025199,0.9138478886);(721.2130832,1.158697122);(735.2287324,1.487058511);(736.2314024,0.7827776276);(751.2236465,0.8281006728);(809.2475211,7.314574417);(810.2499615,4.393794995);(811.2497163,2.20527605);(812.2506864,0.7598828365)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.183979028);(73.04679982,2.095043658);(89.04171392,1.185139687);(115.0573631,1.322542684);(129.036628,1.561071019);(131.0522772,2.502462638);(143.0522772,1.532728525);(144.0601018,0.8806573034);(145.0679264,1.055683362);(159.0471913,1.913575122);(160.0550159,1.995204976);(161.0628405,1.789690422);(245.1023643,0.7974327961);(246.1101889,0.8013893504);(247.1180135,0.803892791);(263.1129276,0.9213493195);(277.1285768,1.007054221);(305.1234909,0.8852118422);(518.1391308,0.8053265236);(559.1418695,1.055230257);(575.1367836,0.9865050627);(661.1919566,0.8212966177);(662.1997812,0.9063737248);(691.2025199,1.423741966);(721.2130832,0.8585891674);(735.2287324,0.8402215535);(806.2604316,0.8303997268);(807.2682562,0.8987584122);(809.2475211,6.058711882);(810.2499615,3.639410364);(811.2497163,1.826645195)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8956668259);(56.99710422,1.384503933);(59.01275342,1.109666243);(71.03115062,0.8304769786);(73.04679982,2.50042963);(89.04171392,1.414461402);(115.0573631,1.578451553);(129.036628,0.9899051438);(131.0522772,3.323020011);(143.0522772,1.00605261);(144.0601018,1.326654003);(145.0679264,1.214529948);(160.0550159,0.9312906061);(174.0706651,1.444552018);(175.0784897,1.134017795);(191.0734038,0.8485857526);(277.1285768,0.815385174);(305.1234909,0.91102648);(661.1919566,1.053590073);(662.1997812,0.9039757563);(677.1868707,0.8274134709);(691.2025199,0.8694085186);(721.2130832,0.9585065791);(735.2287324,0.8024244375);(751.2236465,0.8948591417);(752.2314711,0.8004260832);(806.2604316,1.107752688);(807.2682562,1.204561071);(809.2475211,7.231058243);(810.2499615,4.343627627);(811.2497163,2.180096702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.016126078);(58.00492882,0.8191210376);(59.01275342,1.601649463);(115.0573631,0.7603796002);(129.036628,0.7195314523);(130.0444526,0.8160230839);(131.0522772,1.302498883);(144.0601018,1.168355142);(145.0679264,1.184931135);(159.0471913,0.9579796555);(160.0550159,1.07361478);(161.0628405,1.742770118);(201.0761518,1.409830841);(203.091801,3.682326064);(204.0932298,0.7159183326);(232.0945397,0.9713050691);(233.1023643,0.7840527148);(246.1101889,0.8826831881);(247.1180135,0.7743917134);(263.1129276,0.8098601293);(277.1285768,0.9579908252);(305.1234909,0.9428229765);(306.1313155,0.7427480347);(518.1391308,0.8577385816);(735.2287324,1.06328481);(751.2236465,0.7985756476);(793.252607,1.397439577);(794.2550463,0.8389047029);(809.2475211,6.453023443);(810.2499615,3.876269553);(811.2497163,1.945526457)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7623020661);(42.01001472,0.7656494074);(43.01783932,2.087359981);(56.99710422,0.7451677813);(58.00492882,0.86446546);(59.01275342,1.691111842);(129.036628,1.45894189);(130.0444526,0.8185719558);(131.0522772,2.777629214);(144.0601018,1.001193193);(145.0679264,1.198672982);(160.0550159,0.8157559555);(161.0628405,1.301014776);(174.0706651,1.12495977);(191.0734038,0.7992022255);(233.1023643,3.435680465);(277.1285768,0.7679636521);(305.1234909,0.8580092089);(589.1524328,0.897537246);(691.2025199,1.172993267);(692.2103445,1.091574459);(735.2287324,0.9866891808);(751.2236465,0.8427827303);(752.2314711,0.7538452125);(793.252607,1.576478162);(794.2550463,0.9463843489);(806.2604316,0.7810428959);(807.2682562,0.733251115);(809.2475211,6.810246133);(810.2499615,4.090849812);(811.2497163,2.053225771)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7286117535);(43.01783932,1.985689639);(56.99710422,1.047747554);(58.00492882,0.8226476616);(59.01275342,2.478254829);(129.036628,2.130394756);(130.0444526,1.097995708);(131.0522772,3.152411897);(144.0601018,0.9527613043);(145.0679264,1.140688173);(160.0550159,1.289183427);(174.0706651,1.584947293);(191.0734038,0.8960243666);(205.089053,1.0819499);(233.0839671,1.065380341);(234.0917917,0.8393017656);(590.1786546,0.7661432879);(661.1919566,1.445505743);(662.1997812,1.071790466);(691.2025199,0.9393018092);(751.2236465,0.8703198843);(752.2314711,0.8497207201);(793.252607,1.688919299);(794.2550463,1.013884511);(806.2604316,1.187386322);(807.2628886,0.7262761067);(807.2682562,1.261434262);(808.2707142,0.7717574749);(809.2475211,6.480806135);(810.2499615,3.892958351);(811.2497163,1.95390268)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.396863129);(59.01275342,1.24721797);(71.03115062,1.016274078);(73.04679982,3.059834148);(89.04171392,1.994054455);(145.0679264,0.9505197645);(161.0628405,1.357630303);(203.091801,3.398585788);(204.0932298,0.6607535097);(245.1023643,0.6835480398);(246.1101889,0.6258544791);(247.1180135,0.8472517186);(305.1418881,3.638053842);(306.1433182,1.061239277);(349.1681006,0.7380668284);(377.1630147,0.9972992828);(378.1708393,0.6239593396);(446.099607,0.9279635656);(619.1629961,0.6688036114);(662.1997812,0.6121918169);(734.2209078,0.8202409577);(735.2287324,2.070369348);(736.2314024,1.08982854);(751.2236465,1.00179575);(752.2314711,0.798801722);(793.252607,1.738473207);(794.2550463,1.043632493);(809.2475211,8.848814887);(810.2499615,5.315398593);(811.2497163,2.667835261);(812.2506864,0.9192691431)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9804101223);(58.00492882,0.7905203088);(59.01275342,1.54526205);(73.04679982,2.153480638);(89.04171392,1.403395561);(115.0573631,0.7346627617);(130.0444526,0.7875305243);(131.0522772,1.257020357);(144.0601018,1.127560428);(145.0679264,1.142735677);(159.0471913,0.9245304885);(160.0550159,1.036128055);(161.0628405,1.681918921);(201.0761518,1.361557697);(203.091801,3.555741213);(232.0945397,0.9373906272);(233.1023643,0.7558089642);(246.1101889,0.8518631001);(247.1180135,0.7462708126);(263.1129276,0.7815827577);(277.1285768,0.9245412682);(305.1234909,0.9099030256);(306.1313155,0.7168139735);(518.1391308,0.8277894685);(735.2287324,1.02615877);(751.2236465,0.7706922891);(793.252607,1.348646067);(794.2550463,0.8096132004);(809.2475211,6.227707324);(810.2499615,3.740924312);(811.2497163,1.877595746)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7315393039);(42.01001472,0.7347515629);(43.01783932,2.002539167);(58.00492882,0.8295798857);(59.01275342,1.622277311);(71.03115062,0.7505836752);(73.04679982,2.25988403);(89.04171392,2.126577728);(129.036628,1.40095307);(130.0444526,0.7855384176);(131.0522772,2.667539324);(144.0601018,0.96078996);(145.0679264,1.150300436);(160.0550159,0.7828360572);(161.0628405,1.248512218);(174.0706651,1.079561927);(191.0734038,0.7669503543);(233.1023643,3.298420471);(277.1285768,0.7347284839);(305.1234909,0.8233841771);(589.1524328,0.861317057);(691.2025199,1.125657027);(692.2103445,1.047523883);(735.2287324,0.9468712582);(751.2236465,0.8087721643);(793.252607,1.512859257);(794.2550463,0.9081929311);(806.2604316,0.749523846);(809.2475211,6.535418094);(810.2499615,3.925763233);(811.2497163,1.970367677)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7275642387);(43.01783932,1.334747945);(59.01275342,1.297489759);(71.01275342,1.27997204);(72.02057802,1.433932704);(73.02840262,1.948018324);(87.00766752,0.6931516032);(89.02331672,0.8838887831);(129.036628,1.640094285);(130.0444526,0.6810481186);(131.0522772,2.953451734);(174.0706651,0.9008070039);(175.0784897,0.8224007979);(201.0761518,0.9927410192);(202.0839764,0.7319547622);(203.091801,2.214102476);(232.0945397,1.000255712);(233.1023643,2.451086537);(277.1285768,0.6694207769);(305.1234909,0.8372357578);(631.1813933,0.6694425773);(735.2287324,1.094976994);(751.2236465,0.8223779308);(752.2314711,0.735593699);(793.252607,1.208188042);(794.2550463,0.7252940645);(807.2682562,0.7281142526);(809.2475211,6.645361755);(810.2499615,3.99180534);(811.2497163,2.003514667);(812.2506864,0.6903609222)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.098644842);(59.01275342,1.069322149);(71.01275342,2.17095683);(72.02057802,2.613423041);(73.02840262,2.846645906);(87.00766752,1.175652404);(88.01549212,1.236931209);(89.02331672,1.373510205);(129.036628,1.799562651);(130.0444526,0.7806946931);(131.0522772,3.060902081);(160.0550159,0.9262542559);(161.0628405,0.7236072009);(174.0706651,1.119370183);(175.0784897,0.8190512183);(191.0734038,0.9362582948);(204.0812284,0.735901904);(205.089053,1.494067893);(233.0839671,0.9003241501);(631.1813933,0.8480616196);(647.1763074,0.8157436705);(691.2025199,0.9242996859);(751.2236465,0.7354838271);(752.2314711,0.7180760298);(793.252607,1.222841438);(794.2550463,0.7340907256);(806.2604316,0.9150610888);(807.2682562,0.9661076195);(809.2475211,5.47675422);(810.2499615,3.289833954);(811.2497163,1.651190381)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6995573215);(43.01783932,1.283017918);(59.01275342,1.247544083);(71.01275342,1.230700692);(71.03115062,0.7338314624);(72.02057802,1.378734781);(73.02840262,1.873031148);(73.04679982,2.209445872);(87.00766752,0.6664693687);(89.02331672,0.849864296);(89.04171392,1.834716222);(129.036628,1.154499361);(131.0522772,3.029199968);(174.0706651,0.8661312655);(175.0784897,0.9210488136);(201.0761518,0.9550985662);(202.0839764,0.7037788358);(203.091801,2.130064841);(232.0945397,0.9617517869);(233.1023643,2.357757522);(305.1234909,0.8050071361);(735.2287324,1.05282686);(751.2236465,0.7907212476);(752.2314711,0.7072776951);(793.252607,1.161679953);(794.2550463,0.6973745355);(807.2682562,0.7000861631);(809.2475211,6.389554657);(810.2499615,3.838144459);(811.2497163,1.926391209);(812.2506864,0.6637861125)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.285789782);(56.99710422,3.113642756);(58.00492882,0.7379517461);(59.01275342,2.90182196);(71.01275342,1.516464608);(72.02057802,1.8407722);(73.02840262,1.830709177);(88.01549212,1.102959527);(101.0233167,0.8230660695);(102.0311413,1.112373317);(103.0389659,0.7397125357);(119.03388,0.8477864165);(129.036628,1.318569188);(130.0444526,0.8794429592);(131.0522772,2.349339842);(160.0550159,1.082950075);(161.0628405,2.690696409);(205.089053,0.748514532);(233.0839671,0.9076937497);(751.2236465,0.8599067271);(752.2314711,0.8395540267);(763.2420437,0.8313921019);(793.252607,1.403173722);(794.2550463,0.8423469989);(806.2604316,1.173179545);(807.2628886,0.7175863968);(807.2682562,1.24634152);(808.2707142,0.7625235919);(809.2475211,6.403264929);(810.2499615,3.846380089);(811.2497163,1.930524729)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(56.99710422,0.7071526295);(58.00492882,0.7280767935);(59.01275342,1.271361755);(115.0573631,2.304150292);(129.036628,0.7693423901);(130.0444526,0.9261437049);(131.0522772,1.43936082);(159.0471913,0.9995090587);(160.0550159,1.059321872);(161.0628405,1.512762455);(217.1074502,1.074798874);(233.1023643,1.116519612);(245.1023643,0.8002794455);(246.1101889,1.136812902);(247.1180135,1.268989229);(263.1129276,0.8076547967);(277.1285768,0.9610649191);(305.1234909,0.9594675908);(306.1313155,0.7558605224);(590.1786546,0.7763264187);(763.2420437,1.14410946);(764.2498683,0.8323249526);(793.252607,1.05053005);(823.2631703,1.008867443);(824.2709949,0.9453836331);(878.2999554,0.8939494463);(879.30778,0.8864484234);(881.2870449,7.762485502);(882.2893248,5.325893028);(883.2889705,3.0164166);(884.2897312,1.182450644)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.399764219);(115.0573631,1.316161723);(129.036628,1.553682685);(131.0522772,2.108594278);(143.0522772,1.525333467);(144.0601018,0.8762664595);(145.0679264,1.050475438);(159.0471913,1.904342567);(160.0550159,1.985578577);(161.0628405,1.961799824);(245.1023643,0.7935853686);(246.1101889,0.7975228334);(247.1180135,0.7998835332);(263.1129276,0.9169040236);(277.1285768,1.002195419);(305.1234909,0.8809409012);(631.1813933,0.9336498181);(647.1763074,0.8727298182);(733.2314804,0.729664161);(734.239305,0.8052498572);(763.2420437,1.265031804);(764.2444625,0.7444037665);(793.252607,0.7629635304);(807.2682562,0.7466922165);(823.2631703,0.9262976709);(824.2709949,0.8680096313);(878.2999554,0.7343369289);(881.2870449,7.127172444);(882.2893248,4.890000505);(883.2889705,2.769540924);(884.2897312,1.085674124)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8881358439);(59.01275342,1.100335903);(102.0495385,0.7731686524);(103.0573631,0.761547647);(115.0573631,1.565179552);(129.036628,0.9817431713);(131.0522772,3.295729155);(143.0522772,0.9975934777);(144.0601018,1.315499178);(145.0679264,1.204317888);(160.0550159,0.9234600909);(173.0628405,1.228576642);(174.0706651,1.432405877);(175.0784897,1.1244827);(191.0734038,0.8414506396);(277.1285768,0.808209644);(305.1234909,0.9033663504);(733.2314804,0.9326699858);(734.239305,0.8002275196);(749.2263945,0.7324836473);(763.2420437,0.7697104787);(793.252607,0.8486855788);(823.2631703,1.101553212);(824.2709949,1.032237074);(878.2999554,0.9760775715);(879.30778,1.061377238);(880.3100779,0.7400195109);(881.2870449,8.475633638);(882.2893248,5.815188716);(883.2889705,3.293538132);(884.2897312,1.291083694)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8253816375);(58.00492882,0.8721581401);(59.01275342,1.355456702);(87.00766752,0.9400580464);(88.01549212,0.9666185873);(89.02331672,1.612934009);(115.0573631,1.45458656);(131.0522772,1.064268077);(143.0522772,0.9271051763);(144.0601018,1.222548187);(145.0679264,1.119222783);(159.0471913,0.7650961969);(160.0550159,1.019076234);(161.0628405,1.235104964);(173.0628405,0.9735383577);(174.0706651,1.382936726);(175.0784897,1.381917638);(191.0734038,0.9212997711);(205.089053,1.245554517);(233.0839671,1.095433004);(234.0917917,0.8629771168);(823.2631703,1.086439641);(824.2709949,1.080820915);(878.2999554,1.312894266);(879.3022524,0.9151866885);(879.30778,1.295244532);(880.3100779,0.9030778037);(881.2870449,7.876759416);(882.2893248,5.404297121);(883.2889705,3.060822188);(884.2897312,1.19985786)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9891130337);(58.00492882,0.7974906363);(59.01275342,1.559001414);(115.0573631,0.7409354598);(130.0444526,0.7944744897);(131.0522772,1.268103998);(143.0522772,0.917869424);(144.0601018,1.137502571);(145.0679264,1.153014057);(159.0471913,0.9326824363);(160.0550159,1.045264002);(161.0628405,1.69674906);(203.091801,3.586603836);(231.0867151,0.8601901013);(232.0945397,0.9456559678);(233.1023643,0.7626868675);(246.1101889,0.859374311);(247.1180135,0.7531174349);(263.1129276,0.7884742793);(277.1285768,0.932693311);(305.1234909,0.9179259973);(590.1786546,0.7427141979);(807.2682562,0.9244328483);(823.2631703,0.9651870087);(824.2709949,0.9044518257);(865.2921308,1.209096785);(866.2944097,0.8291160664);(881.2870449,7.426397009);(882.2893248,5.095300473);(883.2889705,2.885816303);(884.2897312,1.131254664)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7436726569);(42.01001472,0.7469381947);(43.01783932,2.035988436);(56.99710422,0.7269571059);(58.00492882,0.8433393454);(59.01275342,1.649421279);(129.036628,1.423833165);(130.0444526,0.798567403);(131.0522772,2.000686712);(144.0601018,0.9767256776);(145.0679264,1.169379385);(160.0550159,0.7958202212);(161.0628405,1.269220114);(174.0706651,1.097467603);(175.0784897,1.195992266);(191.0734038,0.7796710371);(233.1023643,3.352571151);(277.1285768,0.7478159328);(305.1234909,0.8370408745);(661.1919566,0.7782743806);(763.2420437,1.021693981);(764.2498683,0.9507778585);(807.2682562,0.859574118);(823.2631703,1.020676787);(824.2709949,0.9564498641);(865.2921308,1.366762931);(866.2944097,0.9372327499);(881.2870449,7.853349628);(882.2893248,5.388235511);(883.2889705,3.051725402);(884.2897312,1.196291874)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.985295394);(56.99710422,1.047543134);(58.00492882,0.8224854524);(59.01275342,1.608284597);(129.036628,2.129982391);(130.0444526,1.097779206);(131.0522772,3.392700124);(144.0601018,0.9525734394);(145.0679264,1.140463252);(160.0550159,1.288929226);(174.0706651,1.584634775);(191.0734038,0.895847689);(205.089053,1.081736562);(233.0839671,1.06517027);(234.0917917,0.8391362725);(733.2314804,1.290201674);(734.2338778,0.7439016633);(734.239305,0.9566389012);(763.2420437,0.8384749943);(823.2631703,1.056425359);(824.2709949,1.050961857);(865.2921308,1.500630507);(866.2944097,1.029029999);(878.2999554,1.054909034);(879.3022524,0.7353514526);(879.30778,1.120693925);(880.3100779,0.7813766305);(881.2870449,7.659153883);(882.2893248,5.254996516);(883.2889705,2.976263068);(884.2897312,1.166710255)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7024102775);(43.01783932,1.288286254);(58.00492882,0.636135207);(59.01275342,1.252631855);(71.01275342,1.235719773);(72.02057802,1.38435758);(73.02840262,1.880669801);(87.00766752,0.6691873845);(89.02331672,0.8533302386);(129.036628,1.159138477);(130.0444526,0.6575023517);(131.0522772,3.041304472);(174.0706651,0.8696635485);(175.0784897,0.9250366176);(201.0761518,0.9589350197);(202.0839764,0.7066490082);(203.091801,2.138629519);(232.0945397,0.9656740324);(233.1023643,2.367268097);(277.1285768,0.6443427912);(305.1234909,0.8082901408);(807.2682562,0.9440016525);(823.2631703,0.985618515);(824.2709949,0.9235976628);(865.2921308,1.036584144);(866.2944097,0.7108186694);(879.30778,0.6246361037);(881.2870449,7.583602271);(882.2893248,5.203160051);(883.2889705,2.946904542);(884.2897312,1.155201564)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.108565744);(59.01275342,1.078920466);(71.01275342,2.190443502);(72.02057802,2.636881324);(73.02840262,2.872197615);(87.00766752,1.186205149);(88.01549212,1.248033997);(89.02331672,1.385838936);(129.036628,1.815424665);(130.0444526,0.7877022678);(131.0522772,3.087909878);(160.0550159,0.9345683842);(174.0706651,1.129417735);(175.0784897,0.8268040731);(191.0734038,0.9446622201);(204.0812284,0.7425074151);(205.089053,1.507478759);(233.0839671,0.9084055278);(703.2209171,0.7638104109);(719.2158312,0.7347347773);(763.2420437,0.832653425);(823.2631703,0.9009476356);(824.2709949,0.8962882162);(865.2921308,1.096482061);(866.2944097,0.7518925736);(878.2999554,0.8204262907);(879.30778,0.8661924884);(881.2870449,6.531930082);(882.2893248,4.481600754);(883.2889705,2.538236281);(884.2897312,0.9950015276)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.289135724);(56.99710422,2.194298765);(58.00492882,0.7398589893);(59.01275342,2.909186335);(71.01275342,1.520383925);(72.02057802,1.845529693);(73.02840262,1.835440662);(88.01549212,1.105810136);(101.0233167,0.8252807082);(102.0311413,2.021688022);(103.0389659,0.7417028936);(119.03388,0.8499775285);(129.036628,1.32192798);(130.0444526,0.8817158879);(131.0522772,2.355329751);(160.0550159,1.08574897);(161.0628405,2.697572652);(205.089053,0.7506041032);(233.0839671,0.9100396928);(823.2631703,1.046689556);(824.2709949,1.041276405);(835.2815675,0.7408870979);(865.2921308,1.250209942);(866.2944097,0.8573086637);(878.2999554,1.045187205);(879.30778,1.110365836);(880.3100779,0.7741756211);(881.2870449,7.588568666);(882.2893248,5.206567528);(883.2889705,2.948834428);(884.2897312,1.155958089)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7814910753);(73.04679982,2.35294113);(89.04171392,1.331029024);(115.0573631,1.424339029);(131.0522772,1.803960545);(203.091801,3.089886823);(215.091801,0.7853803841);(216.0996256,0.907861522);(217.1074502,1.762536466);(231.0867151,0.7585220484);(232.0945397,1.787506079);(233.1023643,2.284127587);(319.1575373,0.9540503697);(335.1524514,0.7636882561);(349.1681006,0.8906566456);(377.1630147,0.8893576705);(518.1391308,0.9044612954);(559.1418695,0.749746046);(661.1919566,0.8721255484);(662.1997812,0.860096671);(763.2420437,0.9137657301);(764.2498683,0.830831501);(793.252607,1.247851405);(807.2682562,1.235337217);(808.2707142,0.7557910548);(823.2631703,0.9813208299);(824.2709949,0.85549716);(881.2870449,8.043326378);(882.2893248,5.518579824);(883.2889705,3.12554828);(884.2897312,1.225230817)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8611477438);(73.04679982,2.592774261);(89.04171392,1.466699591);(113.0417139,0.7617235653);(115.0573631,2.630869694);(130.0444526,0.7609174593);(131.0522772,1.162142091);(216.0996256,0.7763120594);(217.1074502,1.227201106);(233.1023643,2.369247715);(245.1023643,1.032438582);(246.1101889,1.134499008);(247.1180135,1.115869771);(263.1129276,0.7827397661);(349.1681006,1.744950097);(377.1630147,0.8450693033);(661.1919566,1.505032058);(763.2420437,1.411699131);(764.2444625,0.8307096678);(764.2498683,1.327542624);(765.2522881,0.7813872123);(793.252607,1.345744284);(794.2550463,0.8078712148);(807.2682562,1.228074727);(808.2707142,0.7513477942);(823.2631703,1.081345962);(824.2709949,0.9426972008);(881.2870449,8.863175258);(882.2893248,6.081083604);(883.2889705,3.444132549);(884.2897312,1.350117471)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.237999564);(73.04679982,2.21119743);(89.04171392,1.250846406);(115.0573631,2.243686383);(129.036628,0.7491538424);(130.0444526,0.9018404862);(131.0522772,1.401590114);(159.0471913,0.9732806375);(160.0550159,1.031523885);(161.0628405,1.473065595);(217.1074502,1.04659475);(233.1023643,1.087220682);(245.1023643,0.7792790691);(246.1101889,1.106981449);(247.1180135,1.235689297);(263.1129276,0.7864608815);(277.1285768,0.9358453222);(305.1234909,0.9342899099);(306.1313155,0.7360257565);(590.1786546,0.755954601);(763.2420437,1.114086536);(764.2498683,0.8104836603);(793.252607,1.022962772);(823.2631703,0.9823934457);(824.2709949,0.9205755336);(878.2999554,0.8704910469);(879.30778,0.8631868606);(881.2870449,7.558787759);(882.2893248,5.186134649);(883.2889705,2.937261895);(884.2897312,1.151421597)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8115786947);(73.04679982,2.443530005);(89.04171392,1.382274004);(102.0495385,0.7619813961);(103.0573631,0.7505285391);(115.0573631,1.542532404);(131.0522772,2.070808376);(143.0522772,0.8686478683);(144.0601018,1.036572492);(145.0679264,1.202511977);(161.0628405,0.8344928132);(202.0839764,0.7783420828);(203.091801,3.143148393);(231.0867151,0.7877253539);(232.0945397,0.8099789068);(233.1023643,0.6744538924);(247.1180135,0.8790056387);(263.1129276,1.137398778);(377.1630147,0.796425755);(631.1813933,0.7118682149);(632.1892179,0.689599487);(763.2420437,0.788243409);(793.252607,0.9995501299);(807.2682562,1.282898037);(808.2707142,0.7848892164);(823.2631703,1.019101949);(824.2709949,0.8884340338);(881.2870449,8.352996635);(882.2893248,5.731046651);(883.2889705,3.24588274);(884.2897312,1.272402538)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.326509952);(73.04679982,2.019952322);(89.04171392,1.142661468);(115.0573631,1.275139616);(129.036628,1.50615306);(131.0522772,2.043812734);(143.0522772,1.477791898);(144.0601018,0.8480694073);(145.0679264,1.017019548);(159.0471913,1.844988049);(160.0550159,1.923692096);(161.0628405,1.900030377);(245.1023643,0.7688509125);(246.1101889,0.7726656545);(247.1180135,0.7741371871);(263.1129276,0.8883259737);(277.1285768,0.9709590079);(305.1234909,0.8534837493);(631.1813933,0.9045498355);(647.1763074,0.8455285892);(734.239305,0.7801518425);(763.2420437,1.225603313);(764.2444625,0.7212022019);(793.252607,0.7391834953);(807.2682562,0.7234193254);(823.2631703,0.8974268399);(824.2709949,0.840955521);(881.2870449,6.905032847);(882.2893248,4.737589048);(883.2889705,2.683219917);(884.2897312,1.05183585)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8590429603);(59.01275342,1.06429193);(71.03115062,0.7965187294);(73.04679982,2.398186926);(89.04171392,1.356623998);(102.0495385,0.7478417773);(115.0573631,1.513908582);(129.036628,0.9501887499);(131.0522772,3.190205544);(143.0522772,0.9649150636);(144.0601018,1.272407049);(145.0679264,1.164867752);(160.0550159,0.8932100823);(173.0628405,1.188331856);(174.0706651,1.385484207);(175.0784897,1.087647745);(191.0734038,0.8138870347);(277.1285768,0.7805373546);(305.1234909,0.8737745573);(733.2314804,0.9021182864);(734.239305,0.7740142705);(763.2420437,0.7444968838);(793.252607,0.8208849772);(823.2631703,1.065469363);(824.2709949,0.998423831);(878.2999554,0.9441039591);(879.30778,0.9361820957);(881.2870449,8.197995229);(882.2893248,5.624699153);(883.2889705,3.185650896);(884.2897312,1.248791349)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.332735631);(59.01275342,1.190449943);(71.03115062,0.9700176296);(73.04679982,2.920563586);(89.04171392,1.903293626);(145.0679264,1.4708838);(161.0628405,1.295836779);(203.091801,4.255500891);(204.0932298,0.8273550602);(245.1023643,0.6524358571);(246.1101889,0.5973682605);(247.1180135,0.8067170223);(305.1418881,1.686493792);(349.1681006,1.579393143);(377.1630147,0.9519064856);(378.1708393,0.5955593796);(518.1391308,0.7861572077);(806.2604316,0.6991302327);(807.2682562,1.764675497);(808.2707142,1.079645247);(823.2631703,1.218054224);(824.2656293,0.745673808);(824.2709949,1.061876909);(825.2734549,0.6502237957);(825.2788195,0.5978309297);(865.2921308,1.474644367);(866.2944097,1.011210477);(881.2870449,9.983694803);(882.2893248,6.84987953);(883.2889705,3.879554136);(884.2897312,1.520804947)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9602948758);(58.00492882,0.7744066921);(59.01275342,1.513507328);(73.04679982,2.10958504);(89.04171392,1.374789366);(130.0444526,0.7714778501);(131.0522772,1.231397809);(143.0522772,0.8913010287);(144.0601018,1.104576735);(145.0679264,1.118987413);(159.0471913,0.9056852676);(160.0550159,1.015008078);(161.0628405,1.647635429);(203.091801,3.484363928);(231.0867151,0.8352912757);(232.0945397,0.9182832708);(233.1023643,0.7399224373);(246.1101889,0.834499099);(247.1180135,0.7304599196);(263.1129276,0.7656513201);(277.1285768,0.9056958275);(305.1234909,0.8913559644);(807.2682562,0.8976744699);(823.2631703,0.9372489716);(824.2709949,0.8782718124);(865.2921308,1.174098603);(866.2944097,0.8051167013);(881.2870449,7.211434568);(882.2893248,4.94781331);(883.2889705,2.80228426);(884.2897312,1.098509678)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.95135608);(58.00492882,0.8085198398);(59.01275342,1.580745137);(73.04679982,2.202513713);(89.04171392,2.072591578);(129.036628,1.36591201);(130.0444526,0.765596426);(131.0522772,1.181960653);(144.0601018,0.9363989628);(145.0679264,1.12109845);(160.0550159,0.7629626689);(161.0628405,1.216816989);(174.0706651,1.052155737);(175.0784897,1.146612548);(191.0734038,0.7474802467);(233.1023643,3.604270562);(234.1039098,0.7435213728);(277.1285768,0.9671140881);(305.1234909,0.802481418);(661.1919566,0.7461412549);(763.2420437,0.9795106303);(764.2498683,0.9115224684);(807.2682562,0.8240843166);(823.2631703,0.9785354338);(824.2709949,0.9169602902);(865.2921308,1.310332492);(866.2944097,0.8985366056);(881.2870449,7.529103223);(882.2893248,5.165767891);(883.2889705,2.92572681);(884.2897312,1.146899785)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6761522324);(43.01783932,1.23980786);(59.01275342,1.205805001);(71.01275342,1.189525139);(71.03115062,0.7092796634);(72.02057802,1.332606452);(73.02840262,1.810365145);(73.04679982,2.135524442);(87.00766752,0.6441713033);(89.02331672,0.8214303866);(89.04171392,1.773332122);(129.036628,1.116421053);(131.0522772,2.232568421);(174.0706651,0.8371531121);(175.0784897,0.8884003159);(191.0734038,1.117449835);(201.0761518,0.9236081703);(202.0839764,0.6802325075);(203.091801,2.059766729);(232.0945397,0.9295744577);(233.1023643,2.279704437);(305.1234909,0.7780740126);(807.2682562,0.9087122515);(823.2631703,0.9487733602);(824.2709949,0.8890710195);(865.2921308,0.9978337526);(866.2944097,0.6842462953);(881.2870449,7.300106177);(882.2893248,5.008651492);(883.2889705,2.836741073);(884.2897312,1.112016924)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(115.0573631,1.458710813);(131.0522772,1.847493258);(203.091801,3.163086605);(215.091801,0.8043329821);(216.0996256,0.9297698035);(217.1074502,1.805069544);(231.0867151,0.776826508);(232.0945397,1.830641717);(233.1023643,2.339795623);(317.1418881,0.7213126236);(319.1575373,0.9777789029);(335.1524514,0.7821173853);(349.1681006,0.9121497435);(377.1630147,0.9108194218);(378.1708393,0.7175370802);(518.1391308,0.9262875235);(559.1418695,0.7678387254);(661.1919566,0.8931714585);(662.1997812,0.8808523034);(763.2420437,0.9358164904);(764.2498683,0.8508809138);(793.252607,1.277964235);(794.2550463,0.7671817976);(807.2682562,1.265148058);(808.2707142,0.7740296108);(823.2631703,1.005001813);(824.2709949,0.8761417981);(881.2870449,8.175974204);(882.2893248,5.609590382);(883.2889705,3.177093768);(884.2897312,1.245436911)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(113.0417139,0.7820235614);(115.0573631,2.70098259);(129.036628,0.7273985843);(130.0444526,0.7811959727);(131.0522772,1.193113274);(216.0996256,0.7970008401);(217.1074502,1.259906117);(233.1023643,2.432388363);(245.1023643,1.059953156);(246.1101889,1.164733501);(247.1180135,1.145607793);(263.1129276,0.8035998457);(349.1681006,1.791453161);(377.1630147,0.8675904703);(661.1919566,1.545141287);(662.1945707,0.7589140696);(662.1997812,0.7615226985);(763.2420437,1.449321029);(764.2444625,0.8528481493);(764.2498683,1.362921745);(765.2522881,0.8022112463);(793.252607,1.381608481);(794.2550463,0.8294010496);(807.2682562,1.26080302);(808.2707142,0.7713712752);(823.2631703,1.110163921);(824.2709949,0.9678201594);(881.2870449,9.031497726);(882.2893248,6.19657077);(883.2889705,3.509540811);(884.2897312,1.375757842)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(56.99710422,0.70985511);(58.00492882,0.7308592385);(59.01275342,1.276220438);(115.0573631,2.312955917);(129.036628,0.7722825372);(130.0444526,0.9296830896);(131.0522772,1.444861534);(159.0471913,1.003328819);(160.0550159,1.063370216);(161.0628405,1.518543683);(217.1074502,1.078906365);(233.1023643,1.120786545);(245.1023643,0.8033378227);(246.1101889,1.141157388);(247.1180135,1.273838845);(263.1129276,0.8107413599);(277.1285768,0.9647377601);(305.1234909,0.9631343273);(306.1313155,0.7587491466);(590.1786546,0.7792932562);(763.2420437,1.148481831);(764.2498683,0.8355057962);(793.252607,1.054544795);(823.2631703,1.012722968);(824.2709949,0.9489965458);(878.2999554,0.8973657963);(879.30778,0.8898361072);(881.2870449,7.734021014);(882.2893248,5.306363353);(883.2889705,3.005355613);(884.2897312,1.178114681)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(102.0495385,0.7827538969);(103.0573631,0.7709888218);(115.0573631,1.584583635);(131.0522772,2.126172459);(143.0522772,0.8923282215);(144.0601018,1.064830666);(145.0679264,1.235293855);(161.0628405,0.8572420598);(202.0839764,0.7995605951);(203.091801,3.22704904);(231.0867151,0.809199665);(232.0945397,0.8320598758);(233.1023643,0.6935064356);(245.1023643,0.6815076056);(247.1180135,0.903913766);(263.1129276,1.168405594);(349.1681006,0.6928173112);(377.1630147,0.8181372492);(518.1391308,0.6756803374);(631.1813933,0.731274572);(632.1892179,0.7083987726);(763.2420437,0.809731843);(793.252607,1.026799031);(807.2682562,1.317871332);(808.2707142,0.8062862111);(823.2631703,1.046883856);(824.2709949,0.9126537809);(881.2870449,8.516696482);(882.2893248,5.843362207);(883.2889705,3.309494702);(884.2897312,1.29733875)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.408004121);(115.0573631,1.320779305);(129.036628,1.559029383);(131.0522772,2.115882743);(143.0522772,1.5306849);(144.0601018,0.8794437639);(145.0679264,1.054244047);(159.0471913,1.911023704);(160.0550159,1.99254472);(161.0628405,1.968755155);(245.1023643,0.7963695591);(246.1101889,0.800320838);(247.1180135,0.8027847131);(263.1129276,0.9201208615);(277.1285768,1.00571149);(305.1234909,0.8840315672);(631.1813933,0.9369254064);(647.1763074,0.8757916766);(733.2314804,0.7322240923);(734.239305,0.808074971);(763.2420437,1.269470003);(764.2444625,0.7470154098);(793.252607,0.7656402882);(807.2682562,0.7493118885);(823.2631703,0.9295474651);(824.2709949,0.8710549296);(878.2999554,0.736913254);(881.2870449,7.098821549);(882.2893248,4.870548768);(883.2889705,2.758524078);(884.2897312,1.081355464)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8918423267);(59.01275342,1.104927966);(102.0495385,0.7763953393);(103.0573631,0.7647258356);(115.0573631,1.571711561);(129.036628,0.9857605233);(131.0522772,3.309162029);(143.0522772,1.001756763);(144.0601018,1.320989188);(145.0679264,1.209343903);(160.0550159,0.9273139933);(173.0628405,1.233703896);(174.0706651,1.438383778);(175.0784897,1.129175536);(191.0734038,0.8449622897);(277.1285768,0.8117405563);(305.1234909,0.9071363951);(733.2314804,0.9365623242);(734.239305,0.803567132);(749.2263945,0.7355405424);(763.2420437,0.7729227335);(793.252607,0.8522274226);(823.2631703,1.106150356);(824.2709949,1.036544939);(878.2999554,0.980151064);(879.30778,1.065806714);(880.3100779,0.7431078556);(881.2870449,8.447512661);(882.2893248,5.795894727);(883.2889705,3.28261063);(884.2897312,1.286800057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.008750594);(73.04679982,3.037182172);(89.04171392,1.718095523);(115.0573631,1.838540306);(131.0522772,1.131463985);(203.091801,3.305088051);(204.0932298,0.642575667);(217.1074502,1.357112349);(233.1023643,1.199328126);(305.1418881,1.619241043);(317.1418881,0.6312605262);(319.1575373,1.076785194);(335.1524514,1.003004077);(421.2076244,1.482210013);(422.2091125,0.5936017733);(446.099607,0.9210938442);(449.2025385,0.878252571);(662.1997812,0.6076597562);(793.252607,1.480636535);(794.2550463,0.8888491299);(806.2604316,0.9067925874);(807.2682562,2.137328294);(808.2707142,1.307637772);(809.2705174,0.6542962304);(823.2631703,1.184019722);(824.2656293,0.7248384166);(824.2709949,0.9441024879);(881.2870449,10.3048925);(882.2893248,7.070255409);(883.2889705,4.004368032);(884.2897312,1.569732629)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7719881532);(73.04679982,2.324329394);(89.04171392,1.314843727);(115.0573631,1.407019083);(131.0522772,1.782024406);(203.091801,3.052978691);(215.091801,0.775830168);(216.0996256,0.8968219368);(217.1074502,1.741104044);(231.0867151,0.7492984293);(232.0945397,1.765770026);(233.1023643,2.256085598);(319.1575373,0.9421053265);(335.1524514,0.754401816);(349.1681006,0.8798262715);(377.1630147,0.8785430918);(518.1391308,0.8934630568);(559.1418695,0.7406291431);(661.1919566,0.8615205122);(662.1997812,0.8496379058);(763.2420437,0.9026543498);(764.2498683,0.8207285999);(793.252607,1.232677547);(807.2682562,1.220315532);(808.2707142,0.7466006446);(823.2631703,0.9693879803);(824.2709949,0.8450943248);(881.2870449,7.886245599);(882.2893248,5.410805655);(883.2889705,3.064508414);(884.2897312,1.20130288)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8496258678);(73.04679982,2.558083787);(89.04171392,1.447075629);(113.0417139,0.7515319523);(115.0573631,2.595669516);(130.0444526,0.7507366318);(131.0522772,1.146593009);(216.0996256,0.7659252571);(217.1074502,1.210781555);(233.1023643,2.337547953);(245.1023643,1.01862489);(246.1101889,1.119319781);(247.1180135,1.100939798);(263.1129276,0.7722669632);(349.1681006,1.721603233);(377.1630147,0.8337625515);(661.1919566,1.48489522);(763.2420437,1.392811057);(764.2444625,0.8195950433);(764.2498683,1.309780537);(765.2522881,0.7709325062);(793.252607,1.327738664);(794.2550463,0.7970621613);(807.2682562,1.211643488);(808.2707142,0.7412950057);(823.2631703,1.066877906);(824.2709949,0.9300842196);(881.2870449,8.679353734);(882.2893248,5.954962432);(883.2889705,3.372701524);(884.2897312,1.322116146)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8046133752);(73.04679982,2.422558573);(89.04171392,1.37041073);(102.0495385,0.7554417421);(103.0573631,0.7440871786);(115.0573631,1.529293724);(131.0522772,2.05336737);(143.0522772,0.8611927565);(144.0601018,1.027676178);(145.0679264,1.192191499);(161.0628405,0.8273308349);(202.0839764,0.7716620144);(203.091801,3.116716302);(231.0867151,0.7809647541);(232.0945397,0.8030273175);(233.1023643,0.6684625357);(247.1180135,0.8711736688);(263.1129276,1.12763713);(377.1630147,0.7895904846);(631.1813933,0.7057586539);(632.1892179,0.6836810459);(763.2420437,0.7814783631);(793.252607,0.9909715583);(807.2682562,1.271887651);(808.2707142,0.7781529576);(823.2631703,1.010355575);(824.2709949,0.8808091085);(881.2870449,8.21952858);(882.2893248,5.639473329);(883.2889705,3.19401852);(884.2897312,1.2520715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.370857524);(59.01275342,1.224201966);(73.04679982,0.7673816875);(145.0679264,1.512586774);(161.0628405,1.332576764);(203.091801,4.37288448);(204.0932298,0.8501767934);(245.1023643,0.6709339302);(246.1101889,0.6143050392);(247.1180135,0.8307965629);(305.1418881,1.735376664);(349.1681006,1.624172609);(377.1630147,0.9788952472);(378.1708393,0.6124448724);(518.1391308,0.8084465919);(691.2025199,0.5833338372);(806.2604316,0.7189522);(807.2682562,1.81470815);(808.2707142,1.1102557);(823.2631703,1.252588893);(824.2656293,0.7668153938);(824.2709949,1.091983587);(825.2734549,0.6686591517);(825.2788195,0.6147808262);(865.2921308,1.516453963);(866.2944097,1.039880645);(867.2940411,0.5857925385);(881.2870449,10.19016518);(882.2893248,6.99154023);(883.2889705,3.959786256);(884.2897312,1.552256346)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9889071838);(58.00492882,0.797325776);(59.01275342,1.558676433);(115.0573631,0.7407871385);(130.0444526,0.794310253);(131.0522772,1.267841851);(143.0522772,0.9176796786);(144.0601018,1.137267422);(145.0679264,1.152770917);(159.0471913,0.9324896287);(160.0550159,1.045047921);(161.0628405,1.696398301);(203.091801,3.585873975);(231.0867151,0.8600122796);(232.0945397,0.9454604783);(233.1023643,0.7625241529);(246.1101889,0.8591966579);(247.1180135,0.75295545);(263.1129276,0.788311283);(277.1285768,0.9325005012);(305.1234909,0.9177362402);(590.1786546,0.7425606613);(807.2682562,0.9242417461);(823.2631703,0.9649874817);(824.2709949,0.9042648541);(865.2921308,1.208846836);(866.2944097,0.8289446685);(881.2870449,7.369471906);(882.2893248,5.056243781);(883.2889705,2.863695834);(884.2897312,1.122583327)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7465480259);(42.01001472,0.7498261896);(43.01783932,2.043916313);(56.99710422,0.729767845);(58.00492882,0.84660007);(59.01275342,1.65585493);(129.036628,1.429253712);(130.0444526,0.8016550194);(131.0522772,2.008323048);(144.0601018,0.980502133);(145.0679264,1.173900726);(160.0550159,0.7988972158);(161.0628405,1.274127483);(174.0706651,1.1017109);(175.0784897,1.200616504);(191.0734038,0.7826855917);(233.1023643,3.365401321);(277.1285768,0.7509214307);(305.1234909,0.8402772464);(661.1919566,0.7812835351);(763.2420437,1.025644304);(764.2498683,0.9544539882);(807.2682562,0.8628976134);(823.2631703,1.024623177);(824.2709949,0.9601479242);(865.2921308,1.372047444);(866.2944097,0.9408565082);(881.2870449,7.824901213);(882.2893248,5.368716863);(883.2889705,3.04067066);(884.2897312,1.191958359)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.306699028);(59.01275342,1.167389209);(71.03115062,0.9512269876);(73.04679982,2.863988053);(89.04171392,1.866424081);(145.0679264,1.442390657);(161.0628405,1.27073455);(203.091801,4.175204268);(204.0932298,0.8117437799);(245.1023643,0.6397972325);(246.1101889,0.5857963748);(247.1180135,0.7903001578);(305.1418881,1.6531262);(349.1681006,1.548798017);(377.1630147,0.9334666826);(378.1708393,0.5840225345);(518.1391308,0.7709282075);(806.2604316,0.6855870707);(807.2682562,1.730491185);(808.2707142,1.05873096);(823.2631703,1.194458755);(824.2656293,0.7312290297);(824.2709949,1.04130682);(825.2734549,0.6376280219);(825.2788195,0.5862500814);(865.2921308,1.446078376);(866.2944097,0.99162187);(881.2870449,9.717260055);(882.2893248,6.667076874);(883.2889705,3.776020519);(884.2897312,1.480219243)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7050326747);(43.01783932,1.293129076);(58.00492882,0.6385101711);(59.01275342,1.257308464);(71.01275342,1.240333242);(72.02057802,1.389525977);(73.02840262,1.887691143);(87.00766752,0.6716857465);(89.02331672,0.8565160844);(129.036628,1.163402222);(130.0444526,0.6599570885);(131.0522772,3.05242909);(174.0706651,0.8729103735);(175.0784897,0.9287037046);(201.0761518,0.9624610406);(202.0839764,0.7092872304);(203.091801,2.14650123);(232.0945397,0.9692793055);(233.1023643,2.376009381);(277.1285768,0.6469512111);(305.1234909,0.8113078327);(807.2682562,0.9475260134);(823.2631703,0.9892982494);(824.2709949,0.9270458468);(865.2921308,1.040454155);(866.2944097,0.7134724587);(879.30778,0.6269681368);(881.2870449,7.555129776);(882.2893248,5.183624882);(883.2889705,2.935840443);(884.2897312,1.150864381)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.140875774);(55.05422362,1.039907344);(56.99710422,3.086973296);(58.00492882,0.9114455764);(59.01275342,2.684625085);(71.01275342,1.346592682);(72.02057802,1.634571859);(73.02840262,3.271867153);(88.01549212,1.083113609);(89.02331672,3.209457797);(102.0311413,1.106674914);(103.0389659,3.392952166);(119.03388,2.160732868);(132.0417046,0.8620104153);(133.0495292,3.675659894);(161.0444433,1.044549933);(162.0522679,0.8228875484);(503.115657,1.441414024);(561.1211344,1.079420198);(631.1993804,0.9839358321);(661.2099437,1.280444666);(665.1684735,1.039417061);(666.1762981,1.3447278);(667.1841227,1.223754184);(691.220507,1.725675774);(692.2283316,0.8478005985);(704.2283316,1.745224295);(705.2313286,0.8295207143);(705.2361562,1.812684031);(706.2391542,0.8618568735);(707.2154211,1.677760694)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.3081242322);(45.03403978,0.6675720709);(47.04968984,0.3259554472);(55.01838972,0.3245204765);(73.0289544,1.711133277);(75.04460446,0.4781973814);(85.0289544,0.7703912005);(103.0395191,2.103354892);(105.0551691,0.5747015879);(115.0395191,0.2468816602);(133.0500838,0.8964000866);(135.0657338,0.3876833408);(145.0500838,0.9961036709);(147.0657338,0.2894954333);(163.0606485,6.90328642);(165.0762985,0.3703420239);(181.0712131,1.641262095);(453.2852287,0.6506683402);(455.3008787,0.6454106018);(469.2801433,0.9901668074);(471.2957933,0.9901668074);(511.290708,0.214335922);(513.306358,0.214335922);(571.3118373,0.3082509891);(575.3431375,0.3082509891);(597.3274874,0.3067570618);(601.322402,0.2852454828);(603.3380521,0.2983442671);(610.168641,63.7416412);(615.3380521,11.15035087);(617.3173166,0.9006694452)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.385885322);(45.03403978,2.064940378);(47.04968984,0.5437310803);(55.01838972,1.077517897);(57.03403978,1.053092761);(59.04968984,0.5361119424);(73.0289544,1.311878424);(75.04460446,1.456795842);(85.0289544,0.4899244426);(103.0395191,0.6598605045);(145.0500838,6.182980144);(147.0657338,3.049873325);(149.0813839,0.4682013994);(163.0606485,10.58378533);(165.0762985,2.118590234);(439.2695786,0.5525714306);(441.2852287,0.5943217601);(443.3008787,0.5525714306);(469.2801433,0.4946680106);(471.2957933,0.4946680106);(583.3118373,1.128581672);(583.3118373,2.884559688);(585.3274874,3.970340251);(597.3274874,11.95279604);(599.3067519,0.7562756311);(601.322402,2.935283323);(601.322402,0.927734617);(603.3380521,3.828509206);(610.168641,7.648364636);(615.3380521,26.87095139);(617.3173166,1.424633875)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.478971236);(31.01838972,1.417089878);(43.01838972,5.684953639);(45.03403978,5.938979314);(47.04968984,1.231143816);(55.01838972,3.004445809);(57.03403978,1.73698336);(59.01330434,3.271550862);(61.0289544,1.916614114);(73.0289544,4.468230187);(75.04460446,1.554767469);(85.0289544,1.389025795);(87.00821896,3.080903277);(89.02386902,2.967104126);(91.03951908,1.837964181);(101.023869,2.945244554);(103.0395191,5.095243459);(105.0551691,2.563973779);(145.0500838,6.185333171);(147.0657338,6.616207303);(163.0606485,8.91980477);(251.1647196,2.86016362);(253.1803697,2.86016362);(255.1960197,2.86016362);(451.2695786,1.638301446);(453.2852287,3.702328699);(455.3008787,2.235258369);(469.2801433,2.592399693);(471.2957933,2.592399693);(597.3274874,3.220587774);(615.3380521,2.133699367)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.3386885636);(31.01838972,0.3667968989);(41.00273965,0.3475049164);(43.01838972,0.9318590882);(45.03403978,0.5819421218);(56.99765427,2.05171802);(59.01330434,1.454066371);(71.01330434,0.4094209568);(73.0289544,1.748005695);(85.0289544,0.4906768893);(87.00821896,1.806569619);(89.02386902,3.61080483);(91.03951908,0.3944131029);(101.023869,0.5638906657);(103.0395191,3.900097529);(105.0551691,0.3657036419);(119.0344337,0.627092581);(133.0500838,2.960020689);(135.0657338,0.620291121);(149.0449984,1.392767647);(151.0606485,0.3298110701);(161.0449984,3.597875191);(177.039913,0.5058317118);(179.0555631,7.534508695);(539.2856226,0.2945844225);(541.3012726,0.2945844225);(543.3169227,0.2945844225);(599.3067519,0.3260160252);(608.152991,55.07802746);(613.322402,5.944820886);(615.3016666,0.8370247434)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.976650589);(41.00273965,1.726767582);(43.01838972,4.394317835);(45.03403978,2.486381489);(56.99765427,0.6287427789);(59.01330434,4.061668575);(71.01330434,1.543457001);(73.0289544,7.018724946);(75.04460446,0.9407963704);(85.0289544,0.9043888744);(87.00821896,0.6474235981);(89.02386902,1.539560476);(101.023869,1.709524702);(103.0395191,2.404230835);(105.0551691,0.600990154);(117.0551691,0.7485059634);(131.0344337,1.980461473);(133.0500838,4.145483998);(149.0449984,1.153838005);(161.0449984,10.37706391);(177.039913,0.605844233);(179.0555631,9.419642921);(571.2754518,0.5913922302);(573.2911019,0.5913922302);(575.3067519,0.5913922302);(599.3067519,2.010609801);(601.322402,1.53247626);(608.152991,24.21072524);(613.322402,7.302572287);(615.3016666,0.6671454508);(615.3016666,2.487827958)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,1.517684924);(41.00273965,9.584693525);(43.01838972,16.04334917);(45.03403978,5.908055104);(55.01838972,1.729287957);(56.99765427,3.607625133);(59.01330434,9.50247647);(61.0289544,1.758983864);(71.01330434,4.449316735);(73.0289544,7.457959877);(75.04460446,0.9243406867);(85.0289544,0.892446709);(87.00821896,1.253356343);(89.02386902,5.010071095);(101.023869,1.679312012);(103.0395191,3.046137216);(131.0344337,4.135735997);(133.0500838,1.07587528);(143.0344337,0.8828843744);(147.0293483,2.21435502);(149.0449984,1.071779428);(161.0449984,4.886646222);(179.0555631,1.56435213);(437.2539285,1.842481529);(439.2695786,1.842481529);(441.2852287,1.842481529);(467.2644932,0.9583470036);(469.2801433,0.9583470036);(557.2961873,0.7751737122);(559.3118373,0.7751737122);(585.2911019,0.8087887097)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.04954,8.36);(145.04954,8.36);(145.04954,8.36);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(447.10744,93.24);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(449.12309,100.0);(577.13405,7.38);(577.13405,7.38);(577.13405,7.38);(579.1497,11.29);(579.1497,11.29);(579.1497,11.29);(579.1497,11.29);(579.1497,11.29);(579.1497,11.29);(579.1497,11.29);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(581.16535,9.87);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(591.1497,52.95);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74);(609.16027,64.74)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(419.11253,9.37);(419.11253,9.37);(419.11253,9.37);(419.11253,9.37);(419.11253,9.37);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(429.09688,3.93);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(431.11253,14.41);(433.09179,9.43);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(449.12309,59.8);(537.13914,4.4);(537.13914,4.4);(549.13914,9.98);(549.13914,9.98);(549.13914,9.98);(549.13914,9.98);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(581.16535,5.29);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(591.1497,20.71);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76);(609.16027,6.76)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,48.05);(55.01784,22.74);(57.03349,62.01);(61.02841,41.97);(75.04406,29.06);(75.04406,29.06);(75.04406,29.06);(77.05971,37.65);(91.03897,27.55);(103.03897,24.38);(103.03897,24.38);(105.05462,39.36);(105.05462,39.36);(105.05462,39.36);(121.04954,21.33);(133.04954,21.97);(133.04954,21.97);(147.06519,95.16);(147.06519,95.16);(147.06519,95.16);(147.06519,95.16);(147.06519,95.16);(375.08631,20.55);(375.08631,20.55);(403.11761,58.74);(403.11761,58.74);(417.09688,41.1);(417.09688,41.1);(417.09688,41.1);(417.09688,41.1);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(429.09688,34.65);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(431.11253,84.61);(433.09179,39.59);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(433.12818,38.07);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(447.10744,100.0);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(449.12309,66.67);(457.11292,21.41);(457.11292,21.41);(457.11292,21.41);(457.11292,21.41);(457.11292,21.41);(459.10744,21.09);(459.10744,21.09);(459.10744,21.09);(461.12309,30.01);(489.13914,18.55);(489.13914,18.55);(539.15479,20.09);(539.15479,20.09);(551.1184,24.21);(551.1184,24.21);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(581.16535,21.35);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(591.1497,53.18);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41);(609.16027,35.41)

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

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Showing entry for Pigment A

Identification

Structure for Pigment A

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism