PhytoHub: Showing entry for Curcumin glucuronide

Curcumin glucuronide

Identification

PhytoHub ID

PHUB001409

Name

Curcumin glucuronide

Systematic Name

Curcumin glucuronide

Synonyms

Not Available

CAS Number

Not Available

Average Mass

544.509

Monoisotopic Mass

544.158076342

Chemical Formula

C₂₇H₂₈O₁₂

IUPAC Name

Not Available

InChI Key

BNSAVBGHRVFVNN-XSCLDSQRSA-N

InChI Identifier

InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1

SMILES

COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 12
Hydrogen Donors: 5
Rotatable Bond Count: 11
Polar Surface Area: 189.27999999999997
Refractivity: 135.82239999999993
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): -3.6868279760638365
pKa (strongest acidic): 3.1490481188483703
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 71315012
Chemistry Dashboard: DTXSID20747384
PeakForestCompound: 000858

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Miscellaneous polyphenol metabolites
Sub-class: Curcuminoid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Curcumin	Polyphenols	Miscellaneous polyphenols	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Diarylheptanoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Linear diarylheptanoids
Direct Parent Name: Curcuminoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Acryloyl compounds", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Anisoles", "Beta hydroxy acids and derivatives", "Beta-diketones", "Carboxylic acids", "Enones", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Ketones", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols", "Styrenes"]
External Descriptor Annotations: Not Available
Substituent Names: ["1,3-dicarbonyl compound", "1,3-diketone", "1-hydroxy-2-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Acryloyl-group", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid or derivatives", "Curcumin", "Enone", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxycinnamic acid or derivatives", "Ketone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8367723761);(44.99710422,1.00528393);(58.00492882,0.958526869);(59.01275342,4.413391572);(60.02057802,1.321309652);(73.04679982,1.294809948);(87.00766752,1.023458584);(88.01549212,1.248886099);(89.02331672,1.055370215);(90.03114132,1.287762361);(103.0025816,0.9278148866);(117.0182308,0.8718572017);(177.0393574,1.957259925);(221.0992248,0.8081549276);(249.0941389,1.425462328);(353.0866965,2.158041689);(440.1649518,1.50458268);(468.1598659,0.7558464416);(481.1676905,1.011001874);(482.1755151,0.8037542492);(497.1626046,1.064446519);(498.1704292,0.8293364753);(511.1782538,1.083064421);(512.1860784,0.784392555);(527.1731679,1.169990063);(571.1993804,0.9625951582);(598.1864699,1.660869295);(599.1942945,2.051857308);(600.1972132,0.8121795168);(601.1735594,2.990666649);(602.176464,1.150531746)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8367723761);(44.99710422,1.00528393);(58.00492882,0.958526869);(59.01275342,4.413391572);(60.02057802,1.321309652);(73.04679982,1.294809948);(87.00766752,1.023458584);(88.01549212,1.248886099);(89.02331672,1.055370215);(90.03114132,1.287762361);(103.0025816,0.9278148866);(117.0182308,0.8718572017);(177.0393574,1.957259925);(221.0992248,0.8081549276);(249.0941389,1.425462328);(353.0866965,2.158041689);(440.1649518,1.50458268);(468.1598659,0.7558464416);(481.1676905,1.011001874);(482.1755151,0.8037542492);(497.1626046,1.064446519);(498.1704292,0.8293364753);(511.1782538,1.083064421);(512.1860784,0.784392555);(527.1731679,1.169990063);(571.1993804,0.9625951582);(598.1864699,1.660869295);(599.1942945,2.051857308);(600.1972132,0.8121795168);(601.1735594,2.990666649);(602.176464,1.150531746)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8741733934);(59.01275342,1.436606846);(60.02057802,0.9096439949);(73.04679982,2.514793251);(89.02331672,1.835257132);(89.04171392,3.066938396);(90.03114132,1.014066316);(117.036628,0.8481292634);(149.059701,0.7521875203);(176.04993,0.6797798076);(177.0546151,2.28248675);(205.0526687,0.871146209);(219.0683179,1.016896757);(249.0788812,1.711468187);(368.125428,1.653492041);(396.1203421,0.7425368066);(397.1313062,0.7243123897);(425.1230808,1.043940903);(425.1262203,1.276752816);(426.1309054,0.8909339868);(439.13873,0.7079766934);(455.1336441,0.9686361494);(456.1414687,0.7963282634);(499.1598566,2.105880949);(555.168082,0.6867901213);(585.1786453,0.6758692441);(598.1864699,1.553007803);(599.1942945,1.786445646);(600.1972132,0.7071225451);(601.1735594,2.39984744);(602.176464,0.9232391933)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.984007399);(58.00492882,0.9248745236);(59.01275342,3.035328275);(60.02057802,0.9293055477);(72.99201832,0.7355454909);(73.04679982,1.895643679);(89.04171392,1.596349428);(91.05736312,0.7460911461);(117.036628,0.7187756747);(131.0522772,0.8608023535);(149.059701,0.7182301253);(159.0471913,0.8480177975);(160.0550159,1.091837515);(161.0628405,0.8094964773);(162.0706651,1.246347796);(177.0546151,2.179444221);(205.0526687,0.7016632495);(249.0788812,1.634204207);(368.125428,1.578845386);(397.1313062,0.6916134134);(409.1281667,1.061689691);(410.1359913,0.8440542296);(425.1262203,1.219113997);(439.13873,1.334675152);(455.1336441,0.674697821);(542.1966417,0.8288940594);(571.1993804,0.9063510141);(598.1864699,1.217500149);(599.1942945,1.603141218);(601.1735594,2.720722572);(602.176464,1.046682248)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.141643903);(44.99710422,0.875765875);(73.04679982,1.770277556);(88.01549212,0.9459510864);(89.04171392,0.993884506);(103.0025816,1.498429248);(131.0522772,3.212620818);(149.059701,0.6707308366);(161.0628405,0.745529698);(162.0706651,0.9960336627);(177.0546151,2.035309289);(206.0604933,0.7590253997);(249.0788812,1.526128071);(368.125428,1.474430338);(396.1203421,0.7410757626);(408.1203421,0.7589160656);(409.1281667,1.838052379);(410.1359913,1.106071803);(425.1230808,1.224661138);(425.1262203,1.138489354);(483.1285582,0.7297017996);(511.1782538,0.9319764338);(512.1860784,1.01697057);(527.1547707,0.6513021436);(527.1731679,0.7902976461);(528.1809925,1.271844598);(571.1993804,0.8385770087);(598.1864699,0.8960416706);(599.1942945,1.233988213);(601.1735594,2.540790845);(602.176464,0.9774611715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.744398199);(44.99710422,0.9219547944);(59.01275342,0.8445897604);(60.02057802,0.7156780076);(73.04679982,1.86364407);(88.01549212,0.70645688);(89.04171392,1.230780872);(117.036628,0.9023094673);(130.0444526,0.7388598936);(131.0522772,3.129021326);(132.0601018,0.8072239948);(133.0131449,0.7776142396);(149.059701,0.7061059677);(162.0706651,1.048565646);(177.0546151,2.142653888);(249.0788812,1.602907246);(368.125428,1.421350826);(379.1176034,1.110927755);(425.1262203,1.198534618);(481.1676905,0.7424646507);(482.1755151,0.8785863473);(497.1626046,0.75824094);(498.1704292,0.9134450652);(511.1782538,0.9932879713);(512.1860784,0.7193733583);(527.1731679,0.9052597678);(571.1993804,0.8828045437);(598.1864699,1.053814171);(599.1942945,1.424003449);(601.1735594,2.674795135);(602.176464,1.02901362)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8455211657);(44.99710422,1.015794575);(58.00492882,0.9685486505);(59.01275342,4.458739762);(60.02057802,1.335124472);(73.04679982,1.17494205);(87.00766752,1.034261598);(88.01549212,1.261943702);(89.02331672,1.066765347);(90.03114132,1.301226431);(103.0025816,0.937515562);(117.0182308,0.8809728172);(177.0393574,1.977723859);(353.0866965,1.109280726);(425.141478,0.8052187739);(440.1649518,0.7242568656);(468.1598659,0.7637491182);(481.1676905,1.021572303);(482.1755151,0.812157821);(497.1626046,1.075575733);(498.1704292,0.8380075196);(511.1782538,1.094388292);(512.1860784,0.7925936927);(527.1731679,1.182222776);(528.1809925,0.7590682129);(571.1993804,0.9726594753);(598.1864699,1.678234348);(599.1942945,1.980464964);(600.1972132,0.7839205348);(601.1735594,2.947045131);(602.176464,1.133750222)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8573041965);(44.99710422,1.029950506);(58.00492882,0.9820461702);(59.01275342,4.519791028);(60.02057802,1.353730527);(73.04679982,1.191315831);(87.00766752,1.048814449);(88.01549212,1.279529922);(89.02331672,1.082123637);(90.03114132,1.319360088);(103.0025816,0.9505806101);(117.0182308,0.8932498958);(177.0393574,2.005285063);(177.0546151,1.217652148);(425.141478,0.8161098758);(440.1649518,0.7346765028);(468.1598659,0.7743925885);(481.1676905,1.035808751);(482.1755151,0.8234759062);(497.1626046,1.090564762);(498.1704292,0.8496858415);(511.1782538,1.10963949);(512.1860784,0.8036391357);(527.1731679,1.19869802);(528.1809925,0.7696464509);(571.1993804,0.9862142826);(598.1864699,1.701621919);(599.1942945,2.008064367);(600.1972132,0.7948451102);(601.1735594,2.988114621);(602.176464,1.149549961)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8603858509);(59.01275342,1.413948552);(60.02057802,0.8952970069);(73.04679982,1.245027178);(89.02331672,1.806311289);(89.04171392,2.777862151);(90.03114132,0.9980723693);(117.036628,1.082779958);(176.04993,0.6690582585);(205.0526687,0.8574064115);(219.0683179,1.000858168);(221.0992248,0.7770830385);(249.0788812,1.684474755);(249.0941389,1.370656243);(425.1262203,1.845043756);(440.1649518,1.446734581);(468.1598659,0.6493575632);(497.1626046,0.9124380113);(498.1704292,0.7787023439);(527.1731679,0.8461197959);(528.1809925,0.6956033526);(571.1993804,1.851370138);(572.2022851,0.711403212);(658.2259937,0.6696248624);(670.2259937,1.358588081);(671.2285976,0.6536068097);(671.2338183,1.562799337);(672.2364233,0.7520858094);(673.2130832,4.207187216);(674.2156693,1.977898276);(675.2153706,0.8315606689)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.158961624);(58.00492882,0.9062912889);(59.01275342,3.096024448);(60.02057802,0.9106332817);(72.99201832,0.7207663894);(73.04679982,1.183601859);(89.04171392,1.564274443);(91.05736312,0.7311001538);(117.036628,0.7047160103);(131.0522772,1.035835287);(159.0471913,0.8309788226);(160.0550159,1.069899542);(161.0628405,0.9143366998);(162.0706651,1.091511556);(205.0526687,0.6875649339);(221.0992248,0.738744459);(249.0788812,1.601368618);(249.0941389,1.303032822);(425.1262203,1.754015702);(440.1649518,1.375357719);(481.1676905,0.924169373);(482.1755151,0.7347217441);(511.1782538,1.161123706);(614.2361655,0.7222963001);(643.2389042,0.7896024454);(670.2259937,1.060406787);(671.2338183,1.39628639);(672.2364233,0.6719526654);(673.2130832,4.37345112);(674.2156693,2.056062872);(675.2153706,0.8644231291)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.107863453);(44.99710422,0.8498525715);(73.04679982,1.094613702);(88.01549212,0.9179610514);(89.04171392,0.9644761544);(103.0025816,1.454091768);(131.0522772,0.8624227285);(161.0628405,1.507223425);(162.0706651,0.966561719);(205.0526687,0.7231325994);(206.0604933,0.7365663658);(219.0683179,0.8978216946);(221.0992248,0.6832025489);(249.0788812,1.480971002);(249.0941389,1.205065344);(425.1262203,1.622141437);(440.1649518,1.271952552);(480.1598659,0.6542138456);(481.1676905,1.584464233);(482.1755151,0.9534687174);(497.1626046,1.055366465);(583.2177776,0.8044363429);(584.2256022,0.877797877);(599.2126917,0.6820653878);(600.2205163,1.097662289);(643.2389042,0.7234784445);(670.2259937,0.7728625581);(671.2338183,1.064349649);(673.2130832,4.044636703);(674.2156693,1.901479433);(675.2153706,0.799432169)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7504702198);(44.99710422,0.9016020049);(59.01275342,1.342105276);(60.02057802,0.6998789208);(73.04679982,1.16126719);(87.00766752,0.7685515702);(89.04171392,1.203610534);(103.0025816,0.8321228828);(117.0182308,0.8749445919);(117.036628,0.8829086867);(130.0444526,0.7225490507);(131.0522772,3.28165425);(132.0601018,0.7888913985);(133.0131449,0.7604478677);(162.0706651,1.025417835);(221.0992248,0.7248042879);(249.0788812,1.56752196);(249.0941389,1.278444481);(425.1262203,1.720917276);(440.1649518,1.235656067);(451.1571272,0.9655937678);(554.2150389,0.7687042207);(570.209953,0.7992793167);(583.2177776,0.8639957292);(599.2126917,0.7873325561);(643.2389042,0.7675326733);(670.2259937,0.9159837362);(671.2338183,1.237753088);(673.2130832,4.290923723);(674.2156693,2.01726479);(675.2153706,0.8481113908)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8215575532);(44.99710422,0.9870051037);(58.00492882,0.9410982146);(59.01275342,1.375025915);(60.02057802,1.297284609);(73.04679982,1.271266742);(87.00766752,1.335565914);(88.01549212,1.226177915);(89.02331672,2.202113188);(90.03114132,1.2643473);(103.0025816,0.9109446604);(117.0182308,0.8560044402);(133.0131449,0.8258792765);(147.0287941,1.165673399);(177.0393574,1.921671557);(249.0941389,1.045333962);(512.2044756,1.321171252);(553.2072143,0.8880785772);(554.2150389,0.706030583);(569.2021284,0.9351140921);(570.209953,0.7285717437);(583.2177776,0.9458366215);(599.2126917,1.021627512);(643.2389042,0.8402362258);(670.2259937,1.449387799);(671.2285976,0.6972898915);(671.2338183,1.710402838);(672.2364233,0.8231189206);(673.2130832,4.697375994);(674.2156693,2.208347621);(675.2153706,0.9284476594)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8233901858);(44.99710422,0.989206797);(58.00492882,0.9431975043);(59.01275342,1.378117657);(60.02057802,1.300178437);(73.04679982,1.274102533);(87.00766752,1.338545135);(88.01549212,1.228913127);(89.02331672,2.207025399);(90.03114132,1.267167655);(103.0025816,0.9129766872);(117.0182308,0.8579139128);(133.0131449,0.8277215495);(147.0287941,1.168273644);(177.0393574,1.925958192);(353.0866965,1.080246007);(512.2044756,1.324118363);(553.2072143,0.890059597);(554.2150389,0.7076055118);(569.2021284,0.937200033);(570.209953,0.7301969546);(583.2177776,0.947946481);(599.2126917,1.023906437);(643.2389042,0.8421105245);(670.2259937,1.452620921);(671.2285976,0.6988453226);(671.2338183,1.714218201);(672.2364233,0.8249550361);(673.2130832,4.70785434);(674.2156693,2.21327374);(675.2153706,0.9305187297)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.304535108);(59.01275342,1.610548139);(73.04679982,2.29637036);(89.04171392,3.623828076);(130.0444526,0.9820247816);(131.0522772,0.9894737064);(132.0601018,1.328606007);(146.0393667,0.6534741477);(149.059701,0.7416788479);(161.0628405,0.5934939705);(162.0706651,1.095907);(177.0546151,2.250598551);(277.0921925,0.7639923554);(291.1078417,0.7357315177);(321.118405,1.499578494);(367.1176034,0.6440950215);(368.125428,1.63039141);(409.1281667,0.6512614138);(425.1230808,0.6960091086);(439.13873,0.8187160839);(469.17083,0.6383956357);(497.1657441,1.125538397);(542.1966417,0.7000132044);(571.1993804,2.285649636);(572.2022851,0.8782784487);(599.1942945,0.7374588713);(670.2259937,0.9796176837);(671.2338183,1.230956209);(673.2130832,4.151428444);(674.2156693,1.951684758);(675.2153706,0.8205398135)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.119828015);(73.04679982,2.301532771);(89.04171392,4.946450738);(117.036628,1.166630912);(131.0522772,0.9111991105);(149.059701,0.6880973512);(159.0471913,0.835352876);(160.0550159,1.042280541);(161.0628405,0.9185113482);(162.0706651,0.82362426);(176.04993,0.6857563226);(177.0546151,2.088007371);(277.0921925,0.7490777802);(278.1000171,0.7541994731);(291.1078417,0.8270858616);(321.118405,1.391243653);(368.125428,1.512606183);(396.1203421,0.6792689269);(409.1281667,1.120121071);(425.1230808,1.120016107);(497.1657441,1.044225532);(527.1731679,0.9373965628);(528.1809925,1.24086161);(555.168082,0.8275160055);(571.1993804,1.720764117);(599.1942945,0.9152853929);(670.2259937,0.7604608085);(671.2338183,0.9478342673);(673.2130832,3.851514607);(674.2156693,1.810688165);(675.2153706,0.7612611224)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.870900511);(59.01275342,1.154385068);(73.04679982,2.505426167);(89.04171392,3.472962924);(117.036628,0.8448404757);(130.0444526,0.71598895);(131.0522772,2.220682833);(132.0601018,1.116793749);(149.059701,0.7493713499);(159.0471913,0.6949988587);(160.0550159,0.9068262963);(161.0628405,0.6928920384);(162.0706651,0.896966719);(176.04993,0.6772347298);(177.0546151,2.273941179);(189.0577546,0.7178307957);(205.0526687,0.8748214433);(321.118405,1.511632421);(368.125428,1.50844156);(497.1657441,1.137212191);(498.1704292,0.8161101188);(527.1731679,1.093516245);(528.1809925,0.8416722903);(571.1993804,1.873995484);(572.2022851,0.7200971753);(599.1942945,0.8169133795);(670.2259937,0.9324257211);(671.2338183,1.15008564);(673.2130832,4.194485991);(674.2156693,1.971927129);(675.2153706,0.8290502411)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8829321032);(59.01275342,1.451000812);(60.02057802,0.9187580996);(73.04679982,2.539859249);(89.02331672,1.853645343);(89.04171392,3.097196771);(90.03114132,1.024226671);(117.036628,0.8569344965);(176.04993,0.6865908066);(189.0577546,0.6503869003);(205.0526687,0.8798745883);(219.0683179,1.027085472);(249.0788812,1.728616105);(425.1262203,0.9631750103);(425.141478,0.7868644031);(440.1649518,0.706734697);(468.1598659,0.6663738582);(497.1626046,0.9363482809);(498.1704292,0.799108095);(527.1731679,0.8682922089);(528.1809925,0.71383151);(571.1993804,1.899884951);(572.2022851,0.7300454018);(599.1942945,0.652082113);(670.2259937,1.394189631);(671.2285976,0.6707344555);(671.2338183,1.523164737);(672.2364233,0.7330119466);(673.2130832,4.252433304);(674.2156693,1.999169533);(675.2153706,0.840503667)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.890581512);(59.01275342,1.463571766);(60.02057802,0.926717892);(73.04679982,2.561748606);(89.02331672,1.869704665);(89.04171392,3.123615681);(90.03114132,1.033100206);(117.036628,0.8646292445);(176.04993,0.6925391844);(177.0546151,1.182902213);(189.0577546,0.6560216204);(205.0526687,0.8874975078);(219.0683179,1.035983774);(249.0788812,1.743592218);(425.141478,0.7934861393);(440.1649518,0.7130507476);(468.1598659,0.6721470836);(497.1626046,0.9444604684);(498.1704292,0.8060312825);(527.1731679,0.8758147828);(528.1809925,0.7200158916);(571.1993804,1.916344876);(572.2022851,0.7363702548);(599.1942945,0.6577315198);(670.2259937,1.406268392);(671.2285976,0.6765454595);(671.2338183,1.536360893);(672.2364233,0.7393625006);(673.2130832,4.28927487);(674.2156693,2.016489624);(675.2153706,0.8477854909)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.233650633);(72.99201832,0.7496060439);(73.04679982,1.931880456);(89.04171392,1.257441758);(117.036628,0.6439018558);(129.036628,0.6394709344);(131.0522772,1.349048847);(149.059701,0.7319596809);(160.0550159,0.9604669689);(175.0421054,1.052036426);(176.04993,0.7897683165);(177.0546151,2.221106078);(203.091801,0.9985415721);(204.0996256,1.332402783);(233.1023643,1.508497127);(234.1101889,0.967374279);(321.118405,1.479927598);(368.125428,1.609026306);(379.1176034,0.6760629799);(409.1281667,1.268953576);(425.1230808,0.7149395539);(497.1657441,1.110789027);(511.1782538,0.925428974);(512.1860784,0.781540162);(599.1942945,1.041021495);(614.2361655,0.7511971702);(643.2389042,0.8211964017);(671.2338183,0.9152659993);(673.2130832,4.485816825);(674.2156693,2.108888649);(675.2153706,0.886632481)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.208343827);(72.99201832,0.8028112913);(73.04679982,2.069000719);(89.04171392,1.742335941);(91.05736312,0.8143213491);(131.0522772,0.7592838799);(132.0601018,0.8771761298);(149.059701,0.7839124316);(160.0550159,0.6717746827);(177.0546151,2.378754885);(189.0577546,0.7153381191);(205.0526687,0.7719516011);(233.1023643,1.354737231);(234.1101889,1.690526298);(321.118405,1.581308716);(368.125428,1.577970777);(379.1176034,1.233341903);(469.17083,0.6747479405);(481.1676905,0.8242775112);(482.1755151,0.9753985824);(497.1657441,1.18963018);(511.1782538,1.293294521);(555.168082,0.6885002592);(599.1942945,0.9305637801);(614.2361655,0.8045153519);(643.2389042,0.8794829617);(670.2259937,0.717938931);(671.2338183,1.103509627);(673.2130832,4.804209394);(674.2156693,2.258572531);(675.2153706,0.9495635377)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.213588858);(58.00492882,0.9295698594);(59.01275342,3.175047816);(60.02057802,0.9340233786);(72.99201832,0.7392796548);(73.04679982,1.905267345);(89.04171392,1.604453658);(91.05736312,0.7498788475);(117.036628,0.7223257125);(131.0522772,1.062778825);(159.0471913,0.8523229526);(160.0550159,1.097380477);(161.0628405,0.9386445688);(162.0706651,1.252675164);(205.0526687,0.7052254025);(249.0788812,1.642500617);(425.1262203,0.9151919527);(425.141478,0.7487265098);(440.1649518,0.6704771644);(481.1676905,0.9479071515);(482.1755151,0.7535934602);(511.1782538,1.190947782);(599.1942945,0.6895789703);(614.2361655,0.7408488621);(643.2389042,0.8098838013);(670.2259937,1.087643895);(671.2338183,1.355577949);(672.2364233,0.6523620244);(673.2130832,4.424021312);(674.2156693,2.079837116);(675.2153706,0.8744184493)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.231519836);(58.00492882,0.9372145159);(59.01275342,3.200993838);(60.02057802,0.9417046603);(72.99201832,0.7453593905);(73.04679982,1.920936005);(89.04171392,1.617648468);(91.05736312,0.7560457494);(117.036628,0.7281036412);(131.0522772,1.071630542);(159.0471913,0.859332341);(160.0550159,1.106405185);(161.0628405,0.9466357481);(162.0706651,1.262976995);(177.0546151,1.123482822);(205.0526687,0.7110250806);(249.0788812,1.656008319);(425.141478,0.7547156202);(440.1649518,0.6761574775);(481.1676905,0.9557026114);(482.1755151,0.7597909107);(511.1782538,1.200741975);(599.1942945,0.6952499742);(614.2361655,0.7469415027);(643.2389042,0.8165441759);(670.2259937,1.096588531);(671.2338183,1.366726038);(672.2364233,0.6577269612);(673.2130832,4.460403864);(674.2156693,2.096941415);(675.2153706,0.8816095481)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.9569372434);(73.04679982,1.934357769);(89.04171392,1.086003836);(103.0025816,1.012340273);(131.0522772,1.05363921);(149.059701,0.7328982965);(177.0546151,2.223954274);(189.0761518,1.005305548);(203.091801,2.534975849);(204.0996256,0.9009837259);(205.0526687,0.7714091923);(206.0604933,0.6661191028);(233.1023643,0.747298235);(234.1101889,0.9686147743);(321.118405,1.478402966);(368.125428,1.475282248);(481.1676905,1.312700198);(482.1755151,0.9891517039);(497.1626046,0.789970706);(497.1657441,1.112213428);(498.1704292,0.727338809);(583.2177776,0.796075144);(584.2256022,0.7765119279);(599.1942945,1.046067902);(599.2126917,0.6645520133);(600.2205163,0.9931157992);(643.2389042,0.8146394935);(671.2338183,0.7761416312);(673.2130832,4.491569133);(674.2156693,2.111592945);(675.2153706,0.8877694385)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.149015223);(44.99710422,0.8814204846);(73.04679982,1.781707812);(87.00766752,0.6533862218);(88.01549212,0.9520588651);(89.04171392,1.000301779);(103.0025816,1.508104245);(104.0104062,0.6546870461);(131.0522772,3.233031808);(161.0628405,0.7504763892);(162.0706651,1.002464812);(206.0604933,0.7639262441);(249.0788812,1.535981912);(425.1262203,0.8558403397);(440.1649518,1.319199438);(468.1598659,0.6627167877);(480.1598659,0.6785147262);(481.1676905,1.643319417);(482.1755151,0.9888854691);(497.1626046,1.094568226);(583.2177776,0.8343172627);(584.2256022,0.910403823);(599.1942945,0.8527582149);(599.2126917,0.7074008184);(600.2205163,1.138435135);(643.2389042,0.7503521699);(670.2259937,0.8015706645);(671.2338183,1.032278161);(673.2130832,4.137116691);(674.2156693,1.944956464);(675.2153706,0.817711061)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.154245268);(44.99710422,0.8854325021);(73.04679982,1.789817725);(87.00766752,0.6564413187);(88.01549212,0.9563924118);(89.04171392,1.004854916);(103.0025816,1.514968779);(104.0104062,0.6576670267);(131.0522772,3.247511212);(161.0628405,0.7539871121);(162.0706651,1.007027795);(177.0546151,1.046796698);(206.0604933,0.7674034557);(249.0788812,1.542973339);(440.1649518,1.325204121);(468.1598659,0.6657333178);(480.1598659,0.6816031647);(481.1676905,1.650799418);(482.1755151,0.9933866419);(497.1626046,1.099550441);(583.2177776,0.8381148776);(584.2256022,0.9145477659);(599.1942945,0.8566397686);(599.2126917,0.7106207396);(600.2205163,1.143617022);(643.2389042,0.7537675955);(670.2259937,0.8052192246);(671.2338183,1.036976847);(673.2130832,4.155947868);(674.2156693,1.953809446);(675.2153706,0.8214330884)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7692937793);(44.99710422,0.9242163053);(59.01275342,1.375768435);(60.02057802,0.7174335314);(73.04679982,1.8682155);(87.00766752,0.7878286525);(88.01549212,0.7081897848);(89.04171392,1.233799919);(103.0025816,0.8529944833);(117.0182308,0.8968902616);(117.036628,0.9044638266);(130.0444526,0.7406722815);(131.0522772,3.363323394);(132.0601018,0.8092623843);(133.0131449,0.77952169);(162.0706651,1.051137728);(249.0788812,1.6068391);(425.1262203,0.8973941615);(440.1649518,1.26664923);(451.1571272,0.9898131322);(554.2150389,0.7879851318);(570.209953,0.8193271232);(583.2177776,0.8856667756);(599.1942945,0.7242551683);(599.2126917,0.8070807097);(643.2389042,0.7867841992);(670.2259937,0.9389587642);(671.2338183,1.193715169);(673.2130832,4.337987112);(674.2156693,2.039390403);(675.2153706,0.8574135828)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7766621842);(44.99710422,0.9330685801);(59.01275342,1.38894574);(60.02057802,0.7243052115);(73.04679982,1.886109533);(87.00766752,0.795374587);(88.01549212,0.714972927);(89.04171392,1.245617429);(103.0025816,0.8611645854);(117.0182308,0.9054808038);(117.036628,0.9128940478);(130.0444526,0.7477665457);(131.0522772,3.395284336);(132.0601018,0.8172438898);(133.0131449,0.7869880593);(162.0706651,1.061205674);(177.0546151,1.103114135);(249.0788812,1.622229633);(440.1649518,1.278781376);(451.1571272,0.9992937027);(554.2150389,0.7955325652);(570.209953,0.8271747546);(583.2177776,0.8941498176);(599.1942945,0.731192187);(599.2126917,0.8148110432);(643.2389042,0.7943201299);(670.2259937,0.9479522444);(671.2338183,1.205148743);(673.2130832,4.379536968);(674.2156693,2.058923973);(675.2153706,0.8656260117)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.273073951);(59.01275342,1.571387445);(73.04679982,1.216700792);(89.04171392,3.62447292);(117.036628,0.6527922169);(130.0444526,0.9579289805);(131.0522772,0.9646250246);(132.0601018,1.296006192);(146.0393667,0.6374399463);(162.0706651,1.069016888);(221.0992248,0.75940314);(249.0941389,1.339471592);(277.0921925,0.7452463846);(291.1078417,0.717678979);(321.118405,1.462783552);(440.1649518,1.413819025);(497.1626046,0.6029170525);(497.1657441,1.612038278);(511.1782538,0.7090259249);(614.2361655,0.6072233607);(643.2389042,1.982200559);(644.24149,0.9309878743);(671.2338183,0.6393908319);(687.2287324,0.699664092);(688.236557,0.6612468359);(742.2655175,0.8530703093);(743.2733421,1.071941732);(744.275728,0.6074253631);(745.252607,5.453905343);(746.2549725,3.029861917);(747.2544503,1.492178765)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.10472396);(73.04679982,1.141587918);(89.04171392,4.997955106);(117.036628,0.9910908525);(131.0522772,0.8987253668);(132.0601018,0.9351697999);(159.0471913,0.8238804988);(160.0550159,1.028222434);(161.0628405,0.9058264704);(162.0706651,0.8125153521);(176.04993,0.6765069547);(221.0992248,0.7125214803);(249.0941389,1.256779478);(277.0921925,0.738974343);(278.1000171,0.7440269553);(291.1078417,0.8159302643);(321.118405,1.372478788);(440.1649518,1.326537081);(481.1676905,0.9816041698);(497.1626046,0.9812021535);(497.1657441,1.512519293);(599.2126917,0.8224425112);(600.2205163,1.088691704);(627.2076058,0.7258694217);(643.2389042,1.50921411);(644.24149,0.7088384824);(671.2338183,0.8025585248);(743.2733421,0.8347425694);(745.252607,5.117209165);(746.2549725,2.842813763);(747.2544503,1.400059292)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8494175348);(59.01275342,1.125909224);(73.04679982,1.229155402);(89.04171392,3.15025494);(117.036628,1.068691877);(130.0444526,0.6983272614);(131.0522772,2.166394436);(132.0601018,1.089245191);(159.0471913,1.028581543);(160.0550159,0.8844571192);(161.0628405,0.6750441205);(162.0706651,0.8748407535);(189.0577546,0.7001236733);(205.0526687,0.8532417473);(221.0992248,0.7671766781);(249.0941389,1.35318293);(321.118405,1.474344162);(440.1649518,1.307893086);(497.1657441,1.628539713);(570.209953,0.7122170044);(599.2126917,0.9485444);(600.2205163,0.730087354);(643.2389042,1.624981);(644.24149,0.7632111694);(671.2338183,0.7081845066);(687.2287324,0.7068261185);(742.2655175,0.811865838);(743.2733421,1.001383816);(745.252607,5.509733583);(746.2549725,3.06087673);(747.2544503,1.507453272)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8836852507);(59.01275342,1.452238526);(60.02057802,0.9195418069);(73.04679982,1.278742732);(89.02331672,1.855226516);(90.03114132,1.025100344);(117.036628,1.527749034);(159.0471913,0.6408735019);(175.0421054,0.9391735305);(176.04993,0.6871764735);(189.0577546,0.650941685);(205.0526687,0.8806251276);(219.0683179,1.027961583);(249.0788812,1.730090627);(249.0941389,1.051481299);(512.2044756,1.328940717);(569.2021284,0.838528472);(570.209953,0.7156270163);(599.2126917,0.7728869085);(600.2205163,0.6353969605);(643.2389042,1.690536966);(644.24149,0.794001096);(687.2287324,0.7498609805);(688.236557,0.6617748237);(742.2655175,1.245688607);(743.2679023,0.7056937013);(743.2733421,1.360927174);(744.275728,0.7711815467);(745.252607,5.732010587);(746.2549725,3.18436047);(747.2544503,1.568267864)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8856230906);(59.01275342,1.455423151);(60.02057802,0.9215582769);(73.04679982,1.281546897);(89.02331672,1.859294856);(90.03114132,1.027348294);(117.036628,1.531125538);(159.0471913,0.6422788781);(175.0421054,0.9412330511);(176.04993,0.6886833879);(189.0577546,0.6523691399);(205.0526687,0.882556257);(219.0683179,1.030215808);(249.0788812,1.733884555);(425.1262203,0.9661105608);(512.2044756,1.331854961);(569.2021284,0.8403672873);(570.209953,0.7171963201);(599.2126917,0.774581778);(600.2205163,0.6367903272);(643.2389042,1.694244157);(644.24149,0.7957422669);(687.2287324,0.7515053562);(688.236557,0.6632260347);(742.2655175,1.248420287);(743.2679023,0.7072412223);(743.2733421,1.363911561);(744.275728,0.7728726764);(745.252607,5.744580355);(746.2549725,3.191343478);(747.2544503,1.57170693)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.214829748);(72.99201832,0.7379890678);(73.04679982,1.211883969);(89.04171392,1.237954627);(129.036628,0.6295607708);(131.0522772,1.327688561);(132.0601018,1.195164117);(159.0471913,0.625195758);(160.0550159,0.9455821878);(175.0421054,1.035732552);(176.04993,0.7775289279);(203.091801,0.9830667321);(204.0996256,1.311753949);(221.0992248,0.7563967225);(233.1023643,1.48511928);(234.1101889,0.9523824523);(249.0941389,1.334168729);(321.118405,1.456992506);(440.1649518,1.408221826);(481.1676905,1.109766384);(497.1657441,1.605656345);(583.2177776,0.8103844879);(584.2256022,0.684382217);(671.2338183,0.9109494575);(686.2756893,0.6600838431);(687.2287324,0.6865926336);(715.278428,0.7216665258);(743.2733421,0.804418202);(745.252607,5.774010569);(746.2549725,3.207693135);(747.2544503,1.579758984)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7930752452);(72.99201832,0.7855120852);(73.04679982,1.289923584);(89.04171392,1.704791591);(91.05736312,0.796774121);(131.0522772,0.9947537898);(132.0601018,0.858274489);(160.0550159,0.6572990907);(175.0421054,0.6471942194);(189.0577546,0.6999238098);(205.0526687,0.7553173684);(221.0992248,0.8051051061);(233.1023643,1.325544968);(234.1101889,1.654098356);(249.0941389,1.420082906);(321.118405,1.547234226);(440.1649518,1.372553979);(451.1571272,1.07257157);(497.1657441,1.709053045);(553.2072143,0.7215752443);(554.2150389,0.8538686974);(583.2177776,1.125558351);(671.2338183,0.8092883325);(686.2756893,0.7025901313);(687.2287324,0.7308059629);(688.236557,0.6536850384);(715.278428,0.7681384485);(743.2733421,0.9639027869);(745.252607,6.145829633);(746.2549725,3.414253454);(747.2544503,1.681488016)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.272689067);(56.99710422,0.6298029404);(58.00492882,0.9547733242);(59.01275342,3.260578925);(60.02057802,0.9593475918);(72.99201832,0.7593237737);(73.04679982,1.246918618);(117.036628,0.7413653326);(131.0522772,1.091968328);(132.0601018,0.665095381);(159.0471913,0.8754320189);(160.0550159,1.127133797);(161.0628405,0.8155887638);(162.0706651,1.149901946);(205.0526687,0.724346207);(249.0788812,1.687033802);(249.0941389,1.025313048);(512.2044756,1.295867324);(553.2072143,0.8710695206);(554.2150389,0.6925082276);(583.2177776,1.088033183);(671.2338183,0.6295351546);(686.2756893,0.6791663679);(687.2287324,0.7205998115);(715.278428,0.7425293593);(742.2655175,0.9972919539);(743.2733421,1.242969435);(744.275728,0.7043397395);(745.252607,5.940932848);(746.2549725,3.300425118);(747.2544503,1.625428621)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.277474445);(56.99710422,0.631149649);(58.00492882,0.9568149174);(59.01275342,3.267506116);(60.02057802,0.9613989662);(72.99201832,0.7609474368);(73.04679982,1.249584906);(117.036628,0.7429064367);(131.0522772,1.094333626);(132.0601018,0.6665612235);(159.0471913,0.8773039565);(160.0550159,1.129543949);(161.0628405,0.8174066787);(162.0706651,1.152360783);(205.0526687,0.7258950776);(249.0788812,1.690641188);(425.1262203,0.9420156041);(512.2044756,1.298638279);(553.2072143,0.8729321298);(554.2150389,0.6939890189);(583.2177776,1.090359726);(671.2338183,0.6308812905);(686.2756893,0.6806186303);(687.2287324,0.7221406711);(715.278428,0.744117111);(742.2655175,0.9994244647);(743.2733421,1.245627278);(744.275728,0.7058458302);(745.252607,5.953636353);(746.2549725,3.307482422);(747.2544503,1.628904278)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.9330703211);(73.04679982,1.201798515);(87.00766752,0.8899827403);(89.04171392,1.05891787);(103.0025816,0.9870915468);(131.0522772,1.027360449);(189.0761518,0.9809056219);(203.091801,2.47226928);(204.0996256,0.8778466821);(205.0526687,0.7521695155);(206.0604933,0.6495054607);(221.0992248,0.7501018919);(233.1023643,0.7281487664);(234.1101889,0.9444566033);(249.0941389,1.323065606);(321.118405,1.441530194);(440.1649518,1.278783762);(497.1657441,1.592293867);(553.2072143,1.145157559);(554.2150389,0.8629058145);(569.2021284,0.6892106867);(655.2573014,0.6927384686);(656.265126,0.6757152303);(671.2338183,0.9065850018);(672.2600401,0.8642381322);(687.2287324,0.6808787216);(715.278428,0.7090372528);(743.2733421,0.6755999491);(745.252607,5.725958512);(746.2549725,3.180998301);(747.2544503,1.566612027)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.146091041);(44.99710422,0.8791773167);(73.04679982,1.132384097);(87.00766752,0.8145079895);(88.01549212,0.9496359263);(103.0025816,1.5042662);(104.0104062,0.6530209026);(131.0522772,0.8924427481);(161.0628405,1.559231202);(162.0706651,0.9999135933);(205.0526687,0.7480847851);(206.0604933,0.7619820928);(219.0683179,0.9288016472);(249.0788812,1.532072921);(249.0941389,0.9311338959);(512.2044756,1.176836667);(553.2072143,1.466506853);(554.2097287,0.6365626817);(554.2150389,0.8824881939);(569.2021284,0.9768913621);(655.2573014,0.742692242);(656.265126,0.8104235749);(671.2338183,0.756026437);(672.2600401,1.013454466);(687.2287324,0.6544098031);(715.278428,0.6680841253);(742.2655175,0.7137604758);(743.2733421,0.9191952794);(745.252607,5.395234127);(746.2549725,2.997267717);(747.2544503,1.476126426)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.148317664);(44.99710422,0.8808853809);(73.04679982,1.134584091);(87.00766752,0.8161166892);(88.01549212,0.9514808774);(103.0025816,1.507188686);(104.0104062,0.6542895906);(131.0522772,0.8941918203);(161.0628405,1.562260474);(162.0706651,1.001856224);(205.0526687,0.749538163);(206.0604933,0.7634624704);(219.0683179,0.9306061215);(249.0788812,1.53504943);(425.1262203,0.8553207656);(512.2044756,1.179123023);(553.2072143,1.46935598);(554.2097287,0.6377993946);(554.2150389,0.8842026905);(569.2021284,0.9787892651);(655.2573014,0.7441351433);(656.265126,0.8119980646);(671.2338183,0.757495244);(672.2600401,1.015423404);(687.2287324,0.6556811894);(715.278428,0.6693820781);(742.2655175,0.7151471685);(743.2733421,0.9209810905);(745.252607,5.405715979);(746.2549725,3.003090804);(747.2544503,1.478994242)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7741365737);(44.99710422,0.9300343551);(58.00492882,0.7040320374);(59.01275342,1.384429058);(60.02057802,0.7219498594);(73.04679982,1.197888178);(87.00766752,0.792788126);(88.01549212,0.7126479224);(103.0025816,0.8583641834);(117.0182308,0.9025362908);(117.036628,0.9100049581);(130.0444526,0.7453349002);(131.0522772,3.384329847);(132.0601018,0.8145076654);(133.0131449,0.7844288703);(162.0706651,1.057754763);(249.0788812,1.61695434);(249.0941389,0.9849964233);(512.2044756,1.13997185);(523.196651,0.8909363843);(626.2545627,0.7036228119);(642.2494768,0.7314866262);(655.2573014,0.7953898438);(671.2522155,0.7248441013);(687.2287324,0.6922649022);(715.278428,0.7067302316);(742.2655175,0.8435080487);(743.2733421,1.072367859);(745.252607,5.707327745);(746.2549725,3.170648167);(747.2544503,1.561514682)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7757267829);(44.99710422,0.9319448051);(58.00492882,0.7054782398);(59.01275342,1.387272913);(60.02057802,0.7234328682);(73.04679982,1.200348845);(87.00766752,0.7944166487);(88.01549212,0.7141118234);(103.0025816,0.8601274105);(117.0182308,0.904390255);(117.036628,0.9118240833);(130.0444526,0.7468659459);(131.0522772,3.391227223);(132.0601018,0.8162304275);(133.0131449,0.7860402217);(162.0706651,1.059927572);(249.0788812,1.620275842);(425.1262203,0.9048983687);(512.2044756,1.142313548);(523.196651,0.8927665204);(626.2545627,0.7050681738);(642.2494768,0.7329892251);(655.2573014,0.7970237109);(671.2522155,0.7263330553);(687.2287324,0.693686933);(715.278428,0.7081819767);(742.2655175,0.8452407588);(743.2733421,1.074570687);(745.252607,5.719051574);(746.2549725,3.177161222);(747.2544503,1.564722301)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.362064333);(89.04171392,4.459768703);(131.0522772,0.8588677982);(132.0601018,0.6848598263);(146.0393667,0.6722313925);(149.059701,0.76296791);(177.0546151,2.315199466);(203.091801,0.913221225);(204.0996256,0.9685104831);(231.0867151,0.9926962418);(232.0945397,1.249230432);(233.1023643,0.8309637044);(234.1101889,0.984310902);(248.0894538,0.8285549921);(349.1317163,0.6053224489);(363.1473655,0.6769677504);(367.1176034,0.662583049);(368.125428,1.677189973);(393.1579288,1.380091867);(409.1281667,0.7361227813);(425.1230808,0.7101129038);(569.2052679,1.028223753);(614.2361655,0.6403655869);(643.2389042,2.090388985);(644.24149,0.9818011544);(671.2338183,1.22884111);(687.2287324,0.6759391581);(743.2733421,0.6308492734);(745.252607,5.693303309);(746.2549725,3.162857034);(747.2544503,1.557677622)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.465549537);(89.04171392,3.356867776);(130.0444526,0.8568724332);(131.0522772,1.047670968);(132.0601018,0.9198028166);(146.0393667,0.7017856828);(149.059701,0.7965113823);(177.0546151,2.416985961);(232.0945397,0.8602911562);(233.1023643,1.334923079);(234.1101889,1.527260238);(261.0972784,0.6997370725);(277.0921925,0.8270323797);(367.1176034,0.6247081984);(368.125428,1.603331742);(379.1176034,0.6996598805);(393.1579288,1.437439298);(511.1782538,0.7805978362);(527.1731679,0.6743633425);(569.2052679,1.073429056);(614.2361655,0.6685189143);(627.2076058,0.6649995396);(628.2154304,0.6348682098);(643.2389042,2.182291808);(644.24149,1.024965512);(671.2338183,1.148183135);(687.2287324,0.7056564583);(743.2733421,0.7704083665);(745.252607,5.943606316);(746.2549725,3.301910336);(747.2544503,1.626160077)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.313225864);(59.01275342,1.621368521);(73.04679982,2.311892284);(89.04171392,3.647980471);(90.04953852,0.5787807245);(130.0444526,0.9886844674);(131.0522772,0.9963462557);(132.0601018,1.337616064);(146.0393667,0.657905739);(161.0628405,0.5977757185);(162.0706651,1.103338988);(261.0972784,0.5862528829);(277.0921925,0.7691734355);(291.1078417,0.7407209444);(321.118405,1.509748015);(440.1649518,1.459211422);(481.1676905,0.5824512665);(497.1626046,0.6222744453);(497.1657441,0.8463777483);(511.1782538,0.7317900734);(614.2361655,0.6267190128);(643.2389042,2.045841544);(644.24149,0.9608783839);(671.2338183,0.9225357081);(687.2287324,0.6757932353);(742.2655175,0.8804591797);(743.2733421,1.035647788);(744.275728,0.5868590755);(745.252607,5.571975606);(746.2549725,3.095454657);(747.2544503,1.524482579)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.319760831);(59.01275342,1.629505625);(73.04679982,2.323565821);(89.04171392,3.666141826);(130.0444526,0.9936931852);(131.0522772,1.001516428);(132.0601018,1.344392484);(146.0393667,0.6612387176);(149.059701,0.6011982682);(161.0628405,0.6009981546);(162.0706651,1.108928551);(177.0546151,1.15849026);(261.0972784,0.5892228651);(277.0921925,0.7730701009);(291.1078417,0.7444734684);(321.118405,1.517396463);(440.1649518,1.466603849);(481.1676905,0.5854019895);(497.1626046,0.6254269142);(511.1782538,0.7354973531);(614.2361655,0.6298939981);(643.2389042,2.056205864);(644.24149,0.9657462348);(671.2338183,0.9272093134);(687.2287324,0.6792168327);(742.2655175,0.8849196235);(743.2733421,1.040894424);(744.275728,0.5898321287);(745.252607,5.600203473);(746.2549725,3.111136362);(747.2544503,1.532205673)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6051471869);(73.04679982,2.558250499);(89.04171392,4.431465548);(90.04953852,0.5935241323);(117.036628,0.8633992194);(130.0444526,0.6005497878);(131.0522772,0.8776682732);(132.0601018,0.7072784503);(149.059701,0.7652540862);(177.0546151,2.322136788);(203.091801,1.416818084);(204.0996256,0.9876504688);(234.1101889,0.815204438);(277.0921925,0.7862060347);(278.1000171,0.6638455803);(367.1176034,0.6001929315);(368.125428,1.540412597);(393.1579288,1.381030228);(481.1676905,0.7652556517);(497.1626046,0.6756688752);(498.1704292,0.6684206782);(569.2052679,1.031304749);(600.2205163,0.9264870685);(643.2389042,1.701391203);(644.24149,0.7990990477);(671.2338183,1.285490732);(672.2364233,0.6186330612);(687.2287324,0.6779645591);(745.252607,5.710362866);(746.2549725,3.172334298);(747.2544503,1.562345086)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.137487161);(73.04679982,2.337651998);(89.04171392,5.022937036);(117.036628,0.7860920941);(131.0522772,0.9257890225);(132.0601018,0.9629044713);(159.0471913,0.8487727357);(160.0550159,1.058716801);(161.0628405,0.9333518092);(162.0706651,0.8366124159);(175.0421054,0.6875172159);(176.04993,0.6965703679);(277.0921925,0.7608903742);(278.1000171,0.7660928337);(291.1078417,0.8401286053);(321.118405,1.413182892);(440.1649518,1.365878674);(481.1676905,1.010715962);(497.1626046,1.010302023);(497.1657441,0.7922425081);(599.2126917,0.8468339884);(600.2205163,1.12097943);(627.2076058,0.7473967956);(643.2389042,1.553973423);(644.24149,0.7298607635);(671.2338183,1.07217951);(742.2655175,0.6895874639);(743.2733421,0.7933115691);(745.252607,5.215585994);(746.2549725,2.897466014);(747.2544503,1.426975017)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.142866817);(73.04679982,2.348654285);(89.04171392,5.04622884);(117.036628,0.7899355412);(131.0522772,0.930234963);(132.0601018,0.9674584527);(159.0471913,0.8528623852);(160.0550159,1.063723919);(161.0628405,0.9378748674);(162.0706651,0.8405691088);(175.0421054,0.6908829652);(176.04993,0.6998647429);(177.0546151,1.084028775);(277.0921925,0.7644889457);(278.1000171,0.7697160098);(291.1078417,0.8441019278);(321.118405,1.41986643);(440.1649518,1.372338491);(481.1676905,1.015496064);(497.1626046,1.015080168);(599.2126917,0.8508390235);(600.2205163,1.126281015);(627.2076058,0.7509315502);(643.2389042,1.561322818);(644.24149,0.7333125829);(671.2338183,1.077250299);(742.2655175,0.6928488138);(743.2733421,0.797063474);(745.252607,5.240252699);(746.2549725,2.911169353);(747.2544503,1.433723784)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8769431234);(59.01275342,1.162394596);(73.04679982,2.522720031);(89.04171392,3.121071299);(117.036628,0.8509130825);(130.0444526,0.7209567317);(131.0522772,2.235948551);(132.0601018,1.124542455);(159.0471913,1.061912986);(160.0550159,0.9131181743);(161.0628405,0.6979187081);(162.0706651,0.9031901878);(176.04993,0.6819336212);(189.0577546,0.7228113568);(205.0526687,0.8808912604);(321.118405,1.522120655);(440.1649518,1.35027569);(497.1657441,0.8552893145);(569.2021284,0.5938932559);(570.209953,0.7352965753);(599.2126917,0.9792822195);(600.2205163,0.7537460181);(643.2389042,1.677638917);(644.24149,0.7879432191);(671.2338183,0.996514957);(687.2287324,0.6829087061);(742.2655175,0.8381745544);(743.2733421,0.9623794508);(745.252607,5.630643299);(746.2549725,3.128046899);(747.2544503,1.540533955)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8814326957);(59.01275342,1.168345557);(73.04679982,2.535568363);(89.04171392,3.136802592);(117.036628,0.855426716);(130.0444526,0.7246477207);(131.0522772,2.247289558);(132.0601018,1.13029963);(149.059701,0.6075606796);(159.0471913,1.067349525);(160.0550159,0.9177929473);(161.0628405,0.7016552961);(162.0706651,0.9078141338);(176.04993,0.6854248286);(177.0546151,1.170750428);(189.0577546,0.7265118406);(205.0526687,0.8854010455);(321.118405,1.52991326);(440.1649518,1.357188522);(570.209953,0.7390609781);(599.2126917,0.984295724);(600.2205163,0.7576048741);(643.2389042,1.686227708);(644.24149,0.79197715);(671.2338183,1.001616686);(687.2287324,0.6864049055);(742.2655175,0.8424656483);(743.2733421,0.9673064204);(745.252607,5.659469775);(746.2549725,3.144061157);(747.2544503,1.548420827)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6539276834);(73.04679982,2.540477483);(89.04171392,1.653571504);(91.05736312,0.7599857502);(149.059701,0.962547699);(175.0421054,0.815229461);(177.0546151,2.920817362);(203.091801,0.9398614563);(204.0996256,1.222476753);(277.0921925,0.6588158732);(305.1418881,1.235310868);(306.1497127,1.502830416);(367.1176034,0.7549313824);(368.125428,1.937553327);(379.1176034,0.8414874695);(393.1579288,1.73707987);(481.1676905,0.9883817834);(541.2103538,0.7359635196);(569.2052679,1.297190085);(583.2177776,0.9010629358);(584.2256022,0.7137483387);(671.2338183,1.729601261);(672.2364233,0.8323580219);(686.2756893,0.739324096);(687.2287324,0.8389935981);(688.236557,0.668988056);(715.278428,0.9639506783);(745.252607,7.638991541);(746.2549725,4.24376444);(747.2544503,2.090014448);(748.2554152,0.6865538685)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.247564634);(72.99201832,0.7581978172);(73.04679982,1.954023126);(89.04171392,1.271854201);(117.036628,0.651077128);(129.036628,0.6468003701);(131.0522772,1.364855334);(159.0471913,0.6423158278);(160.0550159,0.9714755707);(175.0421054,1.064094571);(176.04993,0.7988204184);(203.091801,1.009986574);(204.0996256,1.347674409);(233.1023643,1.525787096);(234.1101889,0.9784620504);(321.118405,1.496890111);(440.1649518,1.446783918);(451.1571272,0.6077710378);(481.1676905,1.14015571);(497.1626046,0.6421708008);(497.1657441,0.8391694967);(583.2177776,0.8325756798);(584.2256022,0.7031230214);(671.2338183,1.196274325);(686.2756893,0.6781592721);(687.2287324,0.6594541462);(715.278428,0.7414283063);(743.2733421,0.7563382734);(745.252607,5.875575055);(746.2549725,3.264116258);(747.2544503,1.607546846)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.25373036);(72.99201832,0.7620060539);(73.04679982,1.963837692);(89.04171392,1.278242404);(117.036628,0.6542561076);(129.036628,0.6500490855);(131.0522772,1.371863794);(159.0471913,0.6455420185);(160.0550159,0.9763550478);(175.0421054,1.06943925);(176.04993,0.8028326922);(177.0546151,1.148574396);(203.091801,1.015059483);(204.0996256,1.354443438);(233.1023643,1.53345074);(234.1101889,0.9833766189);(321.118405,1.504408613);(440.1649518,1.454050749);(451.1571272,0.6108237187);(481.1676905,1.145882425);(497.1626046,0.645396263);(583.2177776,0.8367574978);(584.2256022,0.7066546312);(671.2338183,1.20228291);(686.2756893,0.6815654953);(687.2287324,0.6627664183);(715.278428,0.745152314);(743.2733421,0.7601371701);(745.252607,5.905086589);(746.2549725,3.280511092);(747.2544503,1.615621149)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.221212456);(72.99201832,0.8114450705);(73.04679982,2.091251646);(73.99984292,0.6245531525);(75.02606472,0.622103191);(89.04171392,1.761073774);(91.05736312,0.8230789125);(131.0522772,0.7676422245);(132.0601018,0.8866096606);(160.0550159,0.6789992377);(175.0421054,0.668560763);(189.0577546,0.7230311741);(205.0526687,0.780253502);(233.1023643,1.36930666);(234.1101889,1.708706947);(321.118405,1.598314792);(440.1649518,1.417867632);(451.1571272,1.10798157);(497.1657441,0.8981032865);(553.2072143,0.7453974115);(554.2150389,0.8820584157);(583.2177776,1.162717662);(671.2338183,1.114672262);(686.2756893,0.7257855218);(687.2287324,0.7057667591);(715.278428,0.7934978586);(742.2655175,0.6478142604);(743.2733421,0.9206938645);(745.252607,6.288209102);(746.2549725,3.493350927);(747.2544503,1.720442785)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.227714477);(72.99201832,0.8158080317);(73.04679982,2.102495845);(73.99984292,0.627911237);(89.04171392,1.77054268);(91.05736312,0.8275044262);(131.0522772,0.7718674668);(132.0601018,0.8913767652);(149.059701,0.6381371374);(160.0550159,0.6826500668);(175.0421054,0.6721554668);(177.0546151,1.229670305);(189.0577546,0.7269187532);(205.0526687,0.7844487529);(233.1023643,1.37666912);(234.1101889,1.717894288);(321.118405,1.606908578);(440.1649518,1.425491193);(451.1571272,1.113938942);(553.2072143,0.749405249);(554.2150389,0.8868010493);(583.2177776,1.168969338);(671.2338183,1.120665609);(686.2756893,0.7296879105);(687.2287324,0.7095615113);(715.278428,0.7977643215);(742.2655175,0.6512974148);(743.2733421,0.9256442323);(745.252607,6.322019416);(746.2549725,3.512133904);(747.2544503,1.729693226)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6112775822);(44.99710422,0.9617491675);(73.04679982,1.944084617);(89.04171392,1.091464766);(103.0025816,1.017430789);(131.0522772,1.058937396);(132.0601018,0.6639025006);(189.0761518,1.010220989);(203.091801,2.547615384);(204.0996256,0.9056523957);(205.0526687,0.7752881953);(206.0604933,0.6694686584);(233.1023643,0.7511620455);(234.1101889,0.9734854184);(321.118405,1.485837061);(440.1649518,1.318088455);(497.1657441,0.8349013313);(553.2072143,1.180355118);(554.2150389,0.8894280848);(569.2021284,0.7103942641);(570.209953,0.6540726986);(655.2573014,0.7140304759);(656.265126,0.6964840114);(671.2338183,1.193505309);(672.2600401,0.8908013526);(687.2287324,0.6561000451);(715.278428,0.7308302195);(743.2733421,0.6266140249);(745.252607,5.845690836);(746.2549725,3.247514382);(747.2544503,1.599370577)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6143322056);(44.99710422,0.9665551372);(73.04679982,1.953799428);(89.04171392,1.09691894);(103.0025816,1.022515007);(131.0522772,1.064229027);(132.0601018,0.6672200968);(177.0546151,1.142703395);(189.0761518,1.015129028);(203.091801,2.560238263);(204.0996256,0.9103165923);(205.0526687,0.7791623984);(206.0604933,0.6728140693);(233.1023643,0.755022076);(234.1101889,0.9783500355);(321.118405,1.493261958);(440.1649518,1.324675093);(553.2072143,1.186253486);(554.2150389,0.8938726579);(569.2021284,0.7139441849);(570.209953,0.6573411741);(655.2573014,0.7175985672);(656.265126,0.699964421);(671.2338183,1.19946939);(672.2600401,0.8952527881);(687.2287324,0.6593786515);(715.278428,0.7344822611);(743.2733421,0.6297452863);(745.252607,5.874902416);(746.2549725,3.26374258);(747.2544503,1.607362813)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.258867002);(89.04171392,4.468157301);(117.036628,0.6757232268);(131.0522772,0.8423554772);(132.0601018,0.6719210338);(146.0393667,0.6595311842);(203.091801,0.8959680887);(204.0996256,0.9502127883);(221.0992248,0.7857211572);(231.0867151,0.9739416147);(232.0945397,1.225629203);(233.1023643,0.8148180337);(234.1101889,0.9657146959);(248.0894538,0.8129014223);(249.0941389,1.38589257);(363.1473655,0.6641780599);(393.1579288,1.354018324);(440.1649518,1.462816601);(481.1676905,0.6415577947);(497.1626046,0.61869375);(569.2052679,1.481181734);(570.2073669,0.6536096876);(715.278428,1.830696402);(716.2807931,1.016201481);(743.2733421,1.076291692);(759.2682562,0.8404488253);(760.2760808,0.7656192777);(817.2921308,6.657151993);(818.2943345,4.266942134);(819.2937375,2.375537816);(820.29448,0.89418388)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.310556954);(89.04171392,2.952969301);(117.036628,0.7038599882);(130.0444526,0.8383455272);(131.0522772,1.024651481);(132.0601018,0.8999152584);(146.0393667,0.686611992);(221.0992248,0.8179834127);(232.0945397,0.8416903321);(233.1023643,1.306059979);(234.1101889,1.494238512);(247.0816292,0.642897612);(249.0941389,1.44279828);(261.0972784,0.6846076758);(277.0921925,0.8091506618);(393.1579288,1.406359639);(440.1649518,1.394509088);(451.1571272,0.6084112657);(569.2052679,1.542000083);(570.2073669,0.6804473546);(583.2177776,0.679305923);(715.278428,1.905866065);(716.2807931,1.057927418);(743.2733421,1.002849483);(759.2682562,0.8749582369);(760.2760808,0.7970561361);(815.3128659,0.6700803351);(817.2921308,6.93049927);(818.2943345,4.442145737);(819.2937375,2.473079046);(820.29448,0.9308996902)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.675102635);(59.01275342,1.797118893);(73.04679982,1.253398326);(117.036628,0.9983533977);(130.0444526,0.9868215656);(131.0522772,1.366083437);(132.0601018,1.335095697);(145.0315421,0.9122111566);(146.0393667,0.656666098);(161.0628405,0.7760186562);(162.0706651,1.101260052);(247.0816292,0.6148582769);(249.0941389,1.030641166);(261.0972784,0.5851482519);(277.0921925,0.7677241413);(291.1078417,0.7393252611);(321.118405,1.506903313);(512.2044756,1.302601397);(583.2177776,0.649678676);(715.278428,1.822743627);(716.2807931,1.011786974);(743.2733421,0.8220189255);(759.2682562,0.8495035163);(760.2760808,0.7332495128);(814.3050413,0.7812493266);(815.3128659,0.9189502592);(816.3150901,0.5992246294);(817.2921308,6.62823249);(818.2943345,4.248406002);(819.2937375,2.365218182);(820.29448,0.8902994331)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.678631513);(59.01275342,1.800938514);(73.04679982,1.256092405);(117.036628,1.000499278);(130.0444526,0.9889426594);(131.0522772,1.369049072);(132.0601018,1.337965378);(145.0315421,0.9141718813);(146.0393667,0.6580775491);(161.0628405,0.7777576768);(162.0706651,1.103627122);(247.0816292,0.6161798654);(261.0972784,0.5864059811);(277.0921925,0.7693743028);(291.1078417,0.7409143815);(321.118405,1.510142281);(497.1657441,0.8465987773);(512.2044756,1.305401235);(583.2177776,0.6510751082);(715.278428,1.826661468);(716.2807931,1.013961729);(743.2733421,0.8237857893);(759.2682562,0.851329456);(760.2760808,0.7348255738);(814.3050413,0.7829285594);(815.3128659,0.9209254691);(816.3150901,0.6005126147);(817.2921308,6.642479344);(818.2943345,4.25753761);(819.2937375,2.370302029);(820.29448,0.8922130603)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.5927083082);(73.04679982,1.260499523);(89.04171392,4.05337493);(117.036628,1.096520182);(131.0522772,0.8593535204);(132.0601018,0.6927402503);(159.0471913,0.7068721738);(203.091801,1.38795236);(204.0996256,0.9673491857);(221.0992248,0.7867400947);(234.1101889,0.7984478053);(249.0941389,1.387689821);(277.0921925,0.770045468);(278.1000171,0.6502001486);(393.1579288,1.352642973);(440.1649518,1.341245061);(553.2072143,0.6705872885);(569.2021284,0.5921394656);(569.2052679,1.483102557);(570.2073669,0.6544573006);(672.2600401,0.8098824228);(715.278428,1.487499587);(716.2807931,0.8256963202);(743.2733421,1.124000894);(744.275728,0.6369251527);(759.2682562,0.8415387347);(760.2760808,0.7666121467);(817.2921308,6.665785109);(818.2943345,4.272475583);(819.2937375,2.378618457);(820.29448,0.895343474)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.13704439);(73.04679982,1.17498686);(117.036628,1.402892926);(131.0522772,1.4648157);(132.0601018,0.9625296574);(159.0471913,1.451375379);(160.0550159,1.058304692);(161.0628405,1.802831808);(162.0706651,0.8362867616);(175.0421054,1.599820665);(176.04993,0.6962992255);(249.0941389,0.9661651869);(277.0921925,0.760594195);(278.1000171,0.7657946294);(291.1078417,0.8398015824);(321.118405,1.412632806);(512.2044756,1.221111833);(553.2072143,0.9039175446);(569.2021284,0.9036333207);(671.2522155,0.7554947895);(672.2600401,1.000071786);(715.278428,1.386587172);(716.2807931,0.769680836);(743.2733421,0.9567889051);(759.2682562,0.796359345);(760.2760808,0.6873780868);(815.3128659,0.7049749837);(817.2921308,6.213576263);(818.2943345,3.982629567);(819.2937375,2.217252273);(820.29448,0.8346031061)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.135048114);(73.04679982,1.17292397);(117.036628,1.400412039);(131.0522772,1.462243965);(132.0601018,0.960839772);(159.0471913,1.448827241);(160.0550159,1.056446657);(161.0628405,1.799666628);(162.0706651,0.8348185172);(175.0421054,1.597011906);(176.04993,0.6950767531);(277.0921925,0.7592588418);(278.1000171,0.764450146);(291.1078417,0.8383271671);(321.118405,1.410152687);(497.1657441,0.7905437491);(512.2044756,1.218967962);(553.2072143,0.9023305628);(569.2021284,0.9020468379);(671.2522155,0.7541683891);(672.2600401,0.9983159889);(715.278428,1.384152781);(716.2807931,0.7683295297);(743.2733421,0.9551090985);(759.2682562,0.7949611999);(760.2760808,0.686171277);(815.3128659,0.7037372795);(817.2921308,6.202667267);(818.2943345,3.97563738);(819.2937375,2.213359507);(820.29448,0.8331378176)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8851354261);(59.01275342,1.173253553);(73.04679982,1.280841218);(117.036628,1.530275818);(130.0444526,0.7276918274);(131.0522772,2.508903252);(132.0601018,1.135047803);(159.0471913,1.071833256);(160.0550159,0.9216484203);(161.0628405,0.8643006749);(162.0706651,0.9116276877);(175.0421054,0.9407147653);(176.04993,0.6883041674);(189.0577546,0.7295637781);(205.0526687,0.8891204462);(249.0941389,1.053206837);(321.118405,1.536340133);(512.2044756,1.21891422);(671.2522155,0.8821621944);(672.2600401,0.6789940087);(715.278428,1.511504564);(716.2807931,0.839021246);(743.2733421,0.8979245145);(759.2682562,0.8681032172);(760.2760808,0.7493038567);(814.3050413,0.7520942669);(815.3128659,0.8635423462);(817.2921308,6.773356247);(818.2943345,4.341423958);(819.2937375,2.417004137);(820.29448,0.909792352)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8836756761);(59.01275342,1.171318644);(73.04679982,1.278728877);(117.036628,1.527732352);(130.0444526,0.7264917306);(131.0522772,2.504812006);(132.0601018,1.133175901);(159.0471913,1.070065608);(160.0550159,0.9201284537);(161.0628405,0.8628294962);(162.0706651,0.9101242471);(175.0421054,0.9391633548);(176.04993,0.6871690281);(189.0577546,0.7283605942);(205.0526687,0.8876541242);(321.118405,1.533806428);(497.1657441,0.8618556245);(512.2044756,1.216904008);(671.2522155,0.8807073478);(672.2600401,0.6778742236);(715.278428,1.509011817);(716.2807931,0.8376375467);(743.2733421,0.8964436729);(759.2682562,0.8666715564);(760.2760808,0.7480681178);(814.3050413,0.750853926);(815.3128659,0.8621182071);(817.2921308,6.762185745);(818.2943345,4.334264157);(819.2937375,2.413018056);(820.29448,0.9082919382)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6296698789);(73.04679982,1.55869983);(89.04171392,1.592231366);(90.04953852,0.7779970545);(91.05736312,0.7317936638);(175.0421054,0.784988079);(203.091801,0.9049967824);(204.0996256,1.177128311);(221.0992248,0.9728616546);(249.0941389,1.715979933);(277.0921925,0.6343767386);(305.1418881,1.189486336);(306.1497127,1.447082101);(393.1579288,1.672641944);(439.1571272,0.6462238123);(440.1649518,1.658547592);(451.1571272,0.7201687031);(553.2072143,0.8514844142);(569.2052679,1.833964759);(570.2073669,0.8092843069);(655.2573014,0.7743238643);(743.2733421,1.486780648);(744.275728,0.8424975423);(758.3152131,0.6330662452);(759.2682562,1.02879539);(760.2760808,0.8968843464);(787.3179518,0.8252855293);(817.2921308,8.633434636);(818.2943345,5.533652536);(819.2937375,3.080754426);(820.29448,1.159636747)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.267110735);(72.99201832,0.7702724063);(73.04679982,1.264897844);(129.036628,0.6571009125);(131.0522772,1.387081687);(132.0601018,1.247446583);(159.0471913,0.6525449521);(160.0550159,0.9869466893);(175.0421054,1.081040682);(176.04993,0.811541938);(203.091801,1.026070995);(204.0996256,1.369136637);(233.1023643,1.550085837);(234.1101889,0.9940444314);(249.0941389,1.04009696);(321.118405,1.520728657);(512.2044756,1.314552338);(553.2072143,1.036322082);(655.2573014,0.7548659813);(656.265126,0.6374964731);(743.2733421,1.084951447);(744.275728,0.6147974341);(758.3152131,0.6126671795);(759.2682562,0.8476982715);(760.2760808,0.6985188019);(787.3179518,0.669726054);(815.3128659,0.6830883684);(817.2921308,7.006103835);(818.2943345,4.490604943);(819.2937375,2.500057776);(820.29448,0.941054841)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.26272973);(72.99201832,0.7675655318);(73.04679982,1.260452767);(129.036628,0.6547917428);(131.0522772,1.382097733);(132.0601018,1.243062833);(159.0471913,0.6502517929);(160.0550159,0.9834783828);(175.0421054,1.077241713);(176.04993,0.808690035);(203.091801,1.022465199);(204.0996256,1.364325247);(233.1023643,1.544638559);(234.1101889,0.9905511822);(321.118405,1.515384545);(497.1657441,0.8495376357);(512.2044756,1.309932766);(553.2072143,1.032680261);(655.2573014,0.7522132478);(656.265126,0.6352561969);(743.2733421,1.081138734);(744.275728,0.6126369264);(758.3152131,0.6105141579);(759.2682562,0.8447193088);(760.2760808,0.6960640824);(787.3179518,0.6673725173);(815.3128659,0.6806878742);(817.2921308,6.981483138);(818.2943345,4.474824157);(819.2937375,2.491272127);(820.29448,0.9377478067)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8373438313);(72.99201832,0.829358504);(73.04679982,1.361925697);(73.99984292,0.6383407664);(131.0522772,1.050855011);(132.0601018,0.906182425);(160.0550159,0.6939888015);(175.0421054,0.6833198874);(189.0577546,0.7389927854);(205.0526687,0.7974783515);(221.0992248,0.6192956131);(233.1023643,1.399535427);(234.1101889,1.746428303);(249.0941389,1.119880774);(321.118405,1.633599135);(512.2044756,1.29607837);(523.196651,1.012940255);(625.2467381,0.6760341238);(626.2545627,0.7999761632);(655.2573014,1.060575934);(743.2733421,1.017063528);(758.3152131,0.6596636869);(759.2682562,0.9127235567);(760.2760808,0.7521008202);(787.3179518,0.7210994366);(814.3050413,0.5886175266);(815.3128659,0.8365606392);(817.2921308,7.54352843);(818.2943345,4.835070512);(819.2937375,2.691832344);(820.29448,1.013241327)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8392995622);(72.99201832,0.8312955841);(73.04679982,1.36510666);(73.99984292,0.6398316985);(131.0522772,1.053334812);(132.0601018,0.9082989378);(160.0550159,0.6956097072);(175.0421054,0.6849158744);(189.0577546,0.740718804);(205.0526687,0.7993409711);(233.1023643,1.402804233);(234.1101889,1.750507325);(321.118405,1.637414629);(497.1657441,0.9200737342);(512.2044756,1.299105538);(523.196651,1.015306115);(625.2467381,0.6776130938);(626.2545627,0.8018446168);(655.2573014,1.063053054);(743.2733421,1.019439019);(744.275728,0.5776742312);(758.3152131,0.6612044216);(759.2682562,0.9148553473);(760.2760808,0.7538574544);(787.3179518,0.7227836629);(814.3050413,0.5899923233);(815.3128659,0.8385145408);(817.2921308,7.561147371);(818.2943345,4.84636348);(819.2937375,2.698119486);(820.29448,1.015607891)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6153944857);(44.99710422,0.9682264679);(73.04679982,1.24707978);(87.00766752,0.9235154368);(103.0025816,1.024283101);(131.0522772,1.066069251);(132.0601018,0.6683738286);(189.0761518,1.016835545);(203.091801,2.564627776);(204.0996256,0.911938925);(205.0526687,0.7805096967);(206.0604933,0.673977474);(233.1023643,0.7563646799);(234.1101889,0.9800417615);(249.0941389,1.025445568);(321.118405,1.49584405);(512.2044756,1.186785103);(625.2467381,1.054448518);(626.2545627,0.7945523071);(641.2416522,0.6345112502);(727.2968252,0.6422107161);(728.3046498,0.6264297586);(743.2733421,1.072647926);(744.2995639,0.8012398971);(759.2682562,0.8357571161);(760.2760808,0.6886790725);(787.3179518,0.6541808847);(817.2921308,6.907411909);(818.2943345,4.427347752);(819.2937375,2.464840553);(820.29448,0.9277986123)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6144079553);(44.99710422,0.9666743174);(73.04679982,1.245080604);(87.00766752,0.9220349619);(103.0025816,1.022641087);(131.0522772,1.064360251);(132.0601018,0.6673023677);(189.0761518,1.015250722);(203.091801,2.560551277);(204.0996256,0.9104322733);(205.0526687,0.7792584723);(206.0604933,0.67289703);(233.1023643,0.7551178112);(234.1101889,0.9784706701);(321.118405,1.493446083);(497.1657441,0.8391768892);(512.2044756,1.184882584);(625.2467381,1.052758146);(626.2545627,0.7932785712);(641.2416522,0.633494074);(727.2968252,0.641181197);(728.3046498,0.6254255377);(743.2733421,1.070928379);(744.2995639,0.7999554405);(759.2682562,0.8344173254);(760.2760808,0.6875750606);(787.3179518,0.6531321763);(817.2921308,6.896338732);(818.2943345,4.420250332);(819.2937375,2.460889202);(820.29448,0.9263112712)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.964241971);(75.02606472,0.6674210346);(89.04171392,2.613238551);(90.04953852,0.7479686999);(117.036628,0.6424617674);(149.059701,0.9582855046);(177.0546151,2.907883882);(203.091801,0.7670911684);(204.0996256,0.7895585201);(219.0651784,0.645496137);(305.1418881,1.036072222);(306.1497127,1.052201562);(349.1317163,0.6606984979);(367.1176034,0.7515885202);(368.125428,1.928973774);(465.1974526,1.534048575);(466.1989964,0.6326845535);(613.2498776,0.6541959812);(641.2447917,1.153191699);(686.2756893,0.6160124515);(715.278428,2.343626659);(716.2807931,1.300923997);(717.2802317,0.6310607008);(743.2733421,1.833630484);(744.275728,1.039043102);(759.2682562,1.006505303);(760.2760808,0.8456264059);(817.2921308,8.4573033);(818.2943345,5.420760083);(819.2937375,3.017903728);(820.29448,1.135978912)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.393717594);(89.04171392,4.518560504);(90.04953852,0.5998676246);(131.0522772,0.8706262452);(132.0601018,0.6940685997);(146.0393667,0.6812703613);(203.091801,0.9255005952);(204.0996256,0.9815332847);(231.0867151,1.00604425);(232.0945397,1.266027855);(233.1023643,0.8424647511);(234.1101889,0.9975461594);(248.0894538,0.8396959218);(349.1317163,0.6134617456);(363.1473655,0.6860704053);(393.1579288,1.398648881);(439.1571272,0.5969436117);(440.1649518,1.51103332);(481.1676905,0.6627045408);(497.1626046,0.6390868616);(569.2052679,0.7783178596);(715.278428,1.891039012);(716.2807931,1.049697067);(743.2733421,1.35453819);(744.275728,0.7675611715);(759.2682562,0.8253165805);(760.2760808,0.6521918719);(817.2921308,6.824077725);(818.2943345,4.373934199);(819.2937375,2.435103587);(820.29448,0.9166052245)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.388268941);(89.04171392,4.508442081);(90.04953852,0.5984622577);(131.0522772,0.8686017522);(132.0601018,0.6924833861);(146.0393667,0.6797143781);(149.059701,0.6179963395);(177.0546151,1.190859618);(203.091801,0.923386804);(204.0996256,0.9792915179);(231.0867151,1.003746502);(232.0945397,1.263136318);(233.1023643,0.8404843573);(234.1101889,0.9952678202);(248.0894538,0.8377781036);(349.1317163,0.6120606335);(363.1473655,0.6845034591);(393.1579288,1.395454446);(440.1649518,1.507582204);(481.1676905,0.661190961);(497.1626046,0.6376272232);(715.278428,1.886719985);(716.2807931,1.047299618);(743.2733421,1.351444501);(744.275728,0.765808105);(759.2682562,0.8234316039);(760.2760808,0.6507023024);(817.2921308,6.808491916);(818.2943345,4.36394438);(819.2937375,2.429541947);(820.29448,0.9145117498)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.494950034);(89.04171392,2.954987041);(90.04953852,0.6260098276);(130.0444526,0.867126257);(131.0522772,1.060417801);(132.0601018,0.9308097012);(146.0393667,0.7101836502);(232.0945397,0.8705858904);(233.1023643,1.350897529);(234.1101889,1.545536305);(247.0816292,0.6649685384);(261.0972784,0.7081105251);(277.0921925,0.8369291205);(393.1579288,1.454640515);(440.1649518,1.442383131);(451.1571272,0.6292982624);(569.2052679,0.8113498692);(583.2177776,0.7026267611);(599.2126917,0.6069317668);(686.2756893,0.6038209479);(715.278428,1.971295193);(716.2807931,1.09424648);(743.2733421,1.290351173);(744.275728,0.7311890247);(759.2682562,0.8603432279);(760.2760808,0.6798710623);(815.3128659,0.625228725);(817.2921308,7.113693334);(818.2943345,4.559565088);(819.2937375,2.538450008);(820.29448,0.9555061854)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.50359322);(89.04171392,3.40798129);(90.04953852,0.6282445931);(130.0444526,0.8701408389);(131.0522772,1.064166205);(132.0601018,0.9340456798);(146.0393667,0.7126526179);(149.059701,0.6479437884);(177.0546151,1.248567415);(232.0945397,0.8736124998);(233.1023643,1.355593952);(234.1101889,1.550909393);(261.0972784,0.7105722855);(277.0921925,0.8398387214);(393.1579288,1.459697602);(440.1649518,1.447397605);(451.1571272,0.6314860304);(583.2177776,0.7050694571);(599.2126917,0.6090417772);(686.2756893,0.6059201436);(715.278428,1.97814844);(716.2807931,1.09805065);(743.2733421,1.294837104);(744.275728,0.733731018);(759.2682562,0.8633342284);(760.2760808,0.6822346477);(815.3128659,0.6274023452);(817.2921308,7.138424232);(818.2943345,4.575416508);(819.2937375,2.54727498);(820.29448,0.9588280218)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6099195232);(73.04679982,2.57831936);(89.04171392,4.465732986);(90.04953852,0.5983254932);(117.036628,0.8704577004);(130.0444526,0.605285868);(131.0522772,0.8846978454);(132.0601018,0.7128562184);(146.0393667,0.5688446675);(203.091801,1.42789009);(204.0996256,0.9954393181);(234.1101889,0.8216333364);(277.0921925,0.7924062448);(278.1000171,0.6690808264);(393.1579288,1.391921365);(440.1649518,1.380192477);(553.2072143,0.6900599733);(569.2021284,0.6093341625);(569.2052679,0.7763672231);(570.209953,0.6027986795);(672.2600401,0.8333999952);(715.278428,1.530693979);(716.2807931,0.8496731006);(743.2733421,1.398801727);(744.275728,0.7926435005);(759.2682562,0.8232481548);(760.2760808,0.650557335);(817.2921308,6.806975079);(818.2943345,4.362972154);(819.2937375,2.429000679);(820.29448,0.9143080093)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.609665738);(73.04679982,2.57725217);(89.04171392,4.463910951);(90.04953852,0.5980701196);(117.036628,0.8700822489);(130.0444526,0.6050340109);(131.0522772,0.8843239839);(132.0601018,0.7125596016);(149.059701,0.6176015699);(177.0546151,1.190098909);(203.091801,1.427301336);(204.0996256,0.9950251196);(234.1101889,0.8212914579);(277.0921925,0.7920765275);(278.1000171,0.6688024244);(393.1579288,1.391342192);(440.1649518,1.379618184);(553.2072143,0.6897728419);(569.2021284,0.6090806208);(570.209953,0.6025478573);(672.2600401,0.8330532206);(715.278428,1.530057063);(716.2807931,0.8493195548);(743.2733421,1.398219691);(744.275728,0.7923136845);(759.2682562,0.8229056043);(760.2760808,0.6502866405);(817.2921308,6.804142722);(818.2943345,4.361156737);(819.2937375,2.427989981);(820.29448,0.9139275692)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6537183601);(73.04679982,2.539664272);(89.04171392,1.653042193);(91.05736312,0.7597424775);(175.0421054,0.8149685047);(203.091801,0.9395606051);(204.0996256,1.222085437);(263.1097881,0.6152739851);(277.0921925,0.6586049852);(278.1000171,0.6306352349);(305.1418881,1.234915443);(306.1497127,1.502349358);(393.1579288,1.736523828);(439.1571272,0.6709045247);(440.1649518,1.721891181);(451.1571272,0.7476735339);(553.2072143,0.8840044816);(569.2052679,0.968574961);(655.2573014,0.8038970001);(656.265126,0.6367819257);(742.2655175,0.7610011475);(743.2733421,1.845678667);(744.275728,1.045870313);(758.3152131,0.6572444411);(759.2682562,1.014781799);(760.2760808,0.7585791352);(787.3179518,0.8568050035);(817.2921308,8.897825641);(818.2943345,5.703115561);(819.2937375,3.175099699);(820.29448,1.195149557)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6594360805);(73.04679982,2.56187734);(89.04171392,1.667500458);(91.05736312,0.7663875334);(149.059701,0.7775658992);(175.0421054,0.8220965928);(177.0546151,1.498345169);(203.091801,0.9477784328);(204.0996256,1.232774356);(277.0921925,0.6643654462);(278.1000171,0.6361510597);(305.1418881,1.245716579);(306.1497127,1.515489594);(393.1579288,1.751712261);(439.1571272,0.6767725631);(440.1649518,1.736951631);(451.1571272,0.7542130293);(553.2072143,0.8917363899);(655.2573014,0.8109282518);(656.265126,0.6423515123);(742.2655175,0.7676572123);(743.2733421,1.861821819);(744.275728,1.055017974);(758.3152131,0.6629930023);(759.2682562,1.023657546);(760.2760808,0.765214016);(787.3179518,0.8642990128);(817.2921308,8.975650102);(818.2943345,5.752997624);(819.2937375,3.202870577);(820.29448,1.205602883)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,2.973825569);(57.06987282,0.835371097);(58.00492882,0.8016008337);(59.01275342,3.279459082);(60.02057802,1.104990327);(87.00766752,1.137597259);(88.01549212,1.044423657);(89.02331672,2.864037697);(90.03114132,1.076935259);(103.0025816,0.7759168893);(117.0182308,0.7291203641);(147.0287941,0.9928876221);(177.0393574,2.989372457);(235.0784897,0.7391940691);(353.0866965,1.804736072);(425.141478,2.100386339);(483.1469554,1.362402423);(497.1626046,1.323517795);(513.1575187,0.8613312657);(523.2146381,0.817397759);(539.2095522,0.8606221645);(553.2252014,0.8756953299);(569.2201155,0.9459936844);(601.1735594,0.8895001371);(602.181384,1.17161769);(603.1892086,1.066216745);(613.246328,0.7783560829);(640.2334175,1.343037947);(641.2412421,1.659205319);(642.2442019,0.7139699776);(643.220507,1.649329678)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.747412402);(57.06987282,0.7898467331);(59.01275342,3.435037332);(60.02057802,0.777739529);(75.02606472,4.024510641);(89.02331672,3.516034567);(90.03114132,0.8670199145);(103.0209788,0.6638369059);(131.0886615,2.377030322);(149.059701,0.6431152968);(177.0546151,1.951510898);(217.089053,0.7686479754);(247.0996163,0.7207914666);(261.1152655,0.8414121168);(291.1258288,1.416248124);(368.125428,1.413724631);(396.1203421,0.6348640011);(425.1230808,0.892562487);(426.1309054,0.7617425972);(455.1336441,0.8281774263);(456.1414687,0.6808553368);(467.1731679,1.055228882);(499.1598566,1.80051412);(601.1735594,1.508723539);(602.181384,1.481449534);(603.1892086,0.8852699796);(640.2334175,1.28391216);(641.2412421,1.476901834);(642.2442019,0.6355232578);(643.220507,1.498841009);(644.223455,0.6282981685)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8412143548);(57.06987282,0.7894726411);(58.00492882,0.7835734326);(59.01275342,3.997101381);(60.02057802,0.7873274907);(72.99201832,0.6231698359);(73.01041552,0.8245212188);(75.02606472,2.947355217);(87.02606472,1.237393212);(117.036628,3.753875754);(131.0886615,0.6502626815);(147.0471913,3.338231467);(177.0546151,1.846471652);(201.0941389,0.6951776626);(233.0475828,0.9077727813);(291.1258288,1.340019169);(368.125428,1.337631503);(409.1281667,0.899486162);(410.1359913,0.7151007548);(439.13873,1.130765269);(467.1731679,0.9984316349);(527.1547707,0.6710339726);(527.1731679,1.292403581);(601.1735594,0.9388915275);(602.181384,1.107244571);(603.1892086,1.007634754);(613.246328,0.7424617644);(640.2334175,0.9973896731);(641.2412421,1.313311579);(643.220507,1.502070389);(644.223455,0.6296518901)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.958216064);(44.99710422,0.744239885);(57.06987282,0.7395197498);(75.02606472,2.447732501);(88.01549212,0.8038844032);(117.036628,2.908184187);(147.0471913,3.206267797);(177.0546151,1.729638474);(261.1152655,0.7609018273);(291.1258288,1.255231137);(368.125428,1.252994547);(396.1203421,0.6297780675);(408.1203421,0.6449390431);(409.1281667,2.375730602);(410.1315657,0.6253751606);(410.1359913,0.9399575557);(425.1230808,1.040736675);(467.1731679,0.9352571254);(483.1285582,0.6201122913);(497.1626046,1.501673508);(513.1575187,1.751508203);(527.1547707,0.9676334667);(553.2252014,0.7657283537);(569.2201155,0.6493334948);(601.1735594,0.8234580128);(602.181384,1.03718506);(603.1892086,0.9438779287);(613.246328,0.6890466976);(640.2334175,0.736295401);(641.2412421,1.013993196);(643.220507,1.407028769)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6503406011);(44.99710422,0.7813080044);(57.06987282,0.7763527749);(59.01275342,2.614916767);(75.02606472,2.390201567);(87.00766752,0.6660094923);(103.0025816,0.721098961);(115.0209788,0.8427896015);(117.0182308,0.7582072903);(117.036628,3.062940823);(147.0471913,2.747789896);(173.0992248,2.432081513);(177.0546151,1.815786027);(291.1258288,1.314706589);(368.125428,1.204519771);(379.1176034,0.9414526099);(467.1520413,1.152828333);(467.1731679,0.9818391798);(483.1469554,1.260801451);(497.1626046,1.162482205);(513.1575187,0.7258672629);(527.1547707,0.8076333636);(553.2252014,0.8138281319);(569.2201155,0.7417167064);(601.1735594,0.7544419059);(602.181384,1.088843806);(603.1892086,0.9908893567);(613.246328,0.7233658274);(640.2334175,0.8635264391);(641.2412421,1.166870861);(643.220507,1.477108204)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.8503171274);(57.06987282,0.8449242266);(58.00492882,0.8107677736);(59.01275342,3.48684678);(60.02057802,1.117626766);(75.02606472,1.502452041);(87.00766752,1.150606584);(88.01549212,1.056367468);(89.02331672,3.030702888);(90.03114132,1.089250866);(103.0025816,0.784790113);(117.0182308,0.7374584325);(147.0287941,1.004242078);(177.0393574,1.655543859);(235.0784897,1.348604688);(353.0866965,0.9285739688);(425.141478,2.269908615);(483.1469554,1.485915758);(497.1626046,1.445472944);(513.1575187,0.9878851947);(523.2146381,0.8267453493);(539.2095522,0.87046406);(553.2252014,0.885709599);(569.2201155,0.9568118709);(601.1735594,0.9950616611);(602.181384,1.185016066);(603.1892086,1.078409778);(613.246328,0.7872572007);(640.2334175,1.358396649);(641.2412421,1.60302874);(643.220507,1.607573962)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.8540878009);(57.06987282,0.8486709857);(58.00492882,0.8143630682);(59.01275342,3.502111282);(60.02057802,1.122582806);(75.02606472,1.508963188);(87.00766752,1.155708871);(88.01549212,1.061051858);(89.02331672,3.044032426);(90.03114132,1.094081075);(103.0025816,0.7882702114);(117.0182308,0.7407286418);(147.0287941,1.008695321);(177.0393574,1.662885255);(177.0546151,1.009739633);(411.1105711,0.9876849461);(425.141478,2.279740954);(483.1469554,1.492353531);(497.1626046,1.451735696);(513.1575187,0.9921701212);(523.2146381,0.8304114954);(539.2095522,0.8743240737);(553.2252014,0.8896372181);(569.2201155,0.9610547881);(601.1735594,1.000271478);(602.181384,1.190270939);(603.1892086,1.083191913);(613.246328,0.7907482392);(640.2334175,1.364420366);(641.2412421,1.610137262);(643.220507,1.61470264)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.7107726543);(59.01275342,1.046323399);(60.02057802,0.6625207163);(75.02606472,3.665859523);(89.02331672,1.336672233);(90.03114132,0.7385745914);(131.0886615,1.79699735);(159.0835756,2.846894216);(217.089053,0.6547760378);(261.1152655,0.7167604803);(291.1258288,2.651128414);(425.141478,2.201530642);(426.1442639,0.6914883375);(467.1731679,1.319824329);(513.1575187,0.9982507977);(539.2095522,0.6527855184);(613.246328,1.32466593);(657.2361562,0.6589831471);(658.2439808,0.7519154394);(659.197434,4.054436082);(660.1999989,1.85948482);(661.1996196,0.7799824839);(715.2600308,2.027427827);(716.2626747,1.023051335);(716.2678554,1.064756035);(717.27568,1.427199304);(718.278326,0.7206009145);(754.3198889,0.9392371692);(755.3277135,1.0804155);(757.3069784,1.991745418);(758.3096726,1.07372493)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7328072601);(44.99710422,3.707415595);(57.06987282,0.6877334888);(58.00492882,0.6825945099);(59.01275342,4.307129734);(60.02057802,0.6858647835);(73.01041552,0.720421402);(75.02606472,2.518555312);(117.036628,2.469130167);(147.0471913,2.718549101);(173.0992248,2.820300454);(235.0784897,0.6112014401);(291.1258288,2.296808938);(425.141478,1.884271487);(467.1731679,1.277043207);(523.2146381,0.672936632);(553.2252014,0.8455092296);(657.2361562,0.6902835348);(658.2439808,0.6316088602);(659.197434,1.964177613);(660.1999989,0.9008301972);(715.2600308,1.343860877);(716.2626747,0.6781196577);(716.2678554,1.657264507);(717.2705003,0.8365134961);(717.27568,1.508171479);(718.278326,0.7614842189);(754.3198889,0.7461439543);(755.3277135,0.9824823285);(757.3069784,1.989952519);(758.3096726,1.0727584)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.84551585);(44.99710422,4.989559933);(57.06987282,0.6444896485);(75.02606472,2.312085301);(88.01549212,0.7005832861);(103.0025816,0.6340451223);(117.036628,2.184459619);(147.0471913,2.914780543);(173.0992248,1.973780445);(261.1152655,0.6631240765);(291.1258288,1.978369837);(291.1410865,0.8901249883);(425.141478,1.606996943);(467.1520413,1.300975492);(467.1731679,1.196744293);(523.2146381,1.169083606);(539.2095522,0.7787061766);(627.2439901,1.310038415);(641.2412421,0.7285049205);(657.2361562,0.6468793507);(659.197434,1.743996446);(660.1999989,0.7998485735);(668.3194974,0.6258071265);(715.2600308,1.191449483);(716.2678554,1.553057743);(717.2705003,0.7839145509);(717.27568,1.413339502);(718.278326,0.7136030229);(755.3277135,0.7588834757);(757.3069784,1.864826739);(758.3096726,1.005304665)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.414024631);(57.06987282,0.6713392365);(59.01275342,1.005719589);(75.02606472,2.160821192);(103.0025816,0.6235593426);(115.0209788,0.7310505262);(117.0182308,0.6556482051);(117.036628,2.836974377);(147.0471913,2.524448497);(173.0992248,3.31830732);(291.1258288,2.1356026);(425.141478,1.58721067);(467.1731679,1.246600938);(493.2040748,0.6995127029);(627.2439901,1.297670329);(628.2465746,0.6089953879);(657.2361562,0.6738284943);(658.2439808,0.6165525118);(659.197434,1.837390168);(660.1999989,0.8426817085);(667.3116728,0.60480069);(715.2600308,1.261470192);(716.2626747,0.6365448607);(716.2678554,1.617758488);(717.2705003,0.8165726127);(717.27568,1.472219553);(718.278326,0.7433318901);(754.3198889,0.6412586386);(755.3277135,0.866522016);(757.3069784,1.942515853);(758.3096726,1.04718589)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.945649818);(57.06987282,0.718239973);(58.00492882,0.6892047895);(59.01275342,4.645764309);(60.02057802,0.9500546828);(87.00766752,0.978089651);(88.01549212,0.897980337);(89.02331672,0.7518213895);(90.03114132,0.9259333414);(103.0025816,0.6671221061);(147.0287941,0.8536704004);(177.0393574,4.08488182);(291.1410865,0.7409233412);(539.2279494,2.679511608);(540.2304649,1.162887806);(627.2439901,1.46582355);(628.2465746,0.6879095264);(657.2361562,0.6819891988);(659.197434,2.075480743);(660.1999989,0.9518771185);(683.3065869,0.6989125371);(715.2600308,1.427613161);(716.2626747,0.720381525);(716.2678554,1.730777451);(717.2705003,0.8736195643);(717.27568,1.575070954);(718.278326,0.7952621382);(754.3198889,0.9916378135);(755.3277135,1.170218618);(757.3069784,2.078222839);(758.3096726,1.120343821)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.953405242);(57.06987282,0.7193870595);(58.00492882,0.6903055046);(59.01275342,4.65307021);(60.02057802,0.9515719959);(87.00766752,0.9796517382);(88.01549212,0.8994144833);(89.02331672,0.753051296);(90.03114132,0.9274121308);(103.0025816,0.6681875533);(147.0287941,0.8550337801);(177.0393574,4.09131492);(353.0866965,0.7906082887);(539.2279494,2.683700154);(540.2304649,1.164705603);(627.2439901,1.468114889);(628.2465746,0.6889848494);(657.2361562,0.6830783899);(659.197434,2.078725082);(660.1999989,0.953365069);(683.3065869,0.7000287561);(715.2600308,1.430248951);(716.2626747,0.7217115592);(716.2678554,1.733541641);(717.2705003,0.8750148044);(717.27568,1.577586468);(718.278326,0.7965322353);(754.3198889,0.9932215382);(755.3277135,1.172087551);(757.3069784,2.081541927);(758.3096726,1.122133099)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.06987282,0.6709860179);(59.01275342,0.7916749854);(75.02606472,4.010611265);(115.0209788,0.5796468047);(117.036628,3.33714431);(131.0158929,0.7879340213);(131.0886615,0.6281337315);(147.0471913,3.824379507);(173.0992248,3.384472182);(177.0546151,1.657836225);(368.125428,1.200979153);(405.2123002,1.032424771);(439.13873,0.6030827584);(581.2596393,0.7753915151);(613.246328,1.627923645);(614.2492761,0.6816760548);(641.2412421,0.9605911809);(657.2361562,0.6142748469);(658.2439808,0.5986689733);(659.197434,3.942807224);(660.1999989,1.80828851);(661.1996196,0.7585075976);(715.2600308,1.972264281);(716.2626747,0.9952155036);(716.2678554,1.061780793);(717.27568,1.423278796);(718.278326,0.7186214283);(754.3198889,0.6741481501);(755.3277135,0.847113204);(757.3069784,1.942603717);(758.3096726,1.047233256)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8500469393);(57.06987282,0.6414982154);(75.02606472,4.859364646);(117.036628,2.66815788);(131.0886615,3.112071828);(145.0315421,0.724749715);(147.0471913,2.756094533);(177.0546151,1.584979346);(368.125428,1.148199758);(375.2017369,0.5867519487);(405.2123002,0.9870528305);(409.1281667,0.8502693944);(425.1230808,0.8501897174);(513.1575187,1.585506966);(569.2201155,0.6879662475);(581.2596393,0.7413154074);(597.2150296,0.6073481824);(613.246328,1.262971944);(641.2412421,1.170102816);(657.2361562,0.5872793285);(659.197434,2.927464458);(660.1999989,1.342622158);(715.2600308,1.885426356);(716.2626747,0.9513966045);(716.2678554,1.850159389);(717.2705003,0.9338782626);(717.27568,1.360730006);(718.278326,0.6870401939);(755.3277135,0.6721701826);(757.3069784,1.85723217);(758.3096726,1.001210528)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6444962229);(57.06987282,0.681087489);(59.01275342,0.85428451);(75.02606472,5.050660319);(117.036628,2.107584773);(131.0886615,2.050500732);(147.0471913,3.013528015);(173.0992248,1.493178644);(177.0546151,1.682794398);(201.0941389,0.7551475845);(202.1019635,0.6493368609);(217.089053,0.6628077291);(368.125428,1.116298447);(405.2123002,1.045547219);(513.1575187,0.9968469673);(569.2201155,0.7824007632);(581.2596393,0.7870647763);(613.246328,1.340914704);(641.2412421,1.075631188);(659.197434,4.086485927);(660.1999989,1.874183831);(661.1996196,0.7861481545);(715.2600308,2.044787781);(716.2626747,1.031811264);(716.2678554,1.078044809);(717.27568,1.444705785);(718.278326,0.7294400347);(754.3198889,0.644645888);(755.3277135,0.7951284074);(757.3069784,1.97184897);(758.3096726,1.062999004)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6517627865);(57.06987282,0.6887666116);(59.01275342,3.230626942);(60.02057802,0.6782088191);(75.02606472,3.750801565);(90.03114132,0.7560636055);(131.0886615,2.073563705);(217.089053,0.6702807511);(235.0784897,1.105642054);(261.1152655,0.733732949);(291.1258288,1.235004693);(425.141478,2.16744281);(426.1442639,0.6807815419);(467.1731679,0.6872972205);(483.1469554,1.397706709);(513.1575187,0.9573520919);(539.2095522,0.6682430974);(613.246328,1.356033244);(641.2412421,0.891356859);(659.197434,4.068865694);(660.1999989,1.866102668);(661.1996196,0.7827584172);(715.2600308,2.033126064);(716.2626747,1.025926697);(716.2678554,1.090413996);(717.27568,1.460994548);(718.278326,0.7376643224);(754.3198889,0.9614777556);(755.3277135,1.050423396);(757.3069784,1.994081165);(758.3096726,1.074984101)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(117.0187836,0.5846466635);(137.0602545,3.636720392);(149.0602545,1.295231611);(159.0293483,0.7681702496);(175.0395191,1.124951624);(177.039913,2.434368016);(177.0551691,5.3954484);(191.0708192,1.550854644);(219.0657338,0.7393127045);(233.0813839,1.438853531);(245.0813839,1.300631958);(293.0661278,0.654746819);(309.0610424,0.7602659538);(311.0766924,1.808791085);(313.0923425,1.172613193);(333.112684,0.9556335168);(335.0766924,0.9308195819);(349.1075986,1.140879328);(351.1232487,8.327123189);(353.0872571,1.420077491);(353.1025133,1.25741314);(353.1388988,2.213209962);(369.1338134,24.21162865);(407.0978218,0.5844583631);(409.1134719,0.7485797772);(509.144772,1.538002854);(509.144772,3.198752781);(513.1396866,0.9225553473);(527.1553367,11.38735783);(527.1553367,4.145890236);(545.1659014,12.35201111)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(125.0602545,0.9504262156);(137.0602545,6.696873832);(147.0446045,0.7419647775);(149.0602545,4.052304564);(151.0759046,1.533429933);(159.0293483,2.113327233);(161.0602545,0.7963113362);(175.0395191,3.052914268);(177.039913,2.808082097);(177.0551691,18.19886201);(179.0708192,2.554229922);(191.0708192,2.205125555);(217.0500838,1.595275798);(219.0657338,2.190964025);(233.0813839,2.108812437);(243.0657338,1.425561675);(245.0813839,2.252117081);(333.112684,0.8164806826);(335.0766924,1.304159174);(337.1075986,2.025322881);(339.1232487,4.6318421);(351.1232487,4.618718673);(353.0872571,1.093848595);(353.1025133,2.440714346);(353.1388988,1.408421434);(369.1338134,21.29835221);(509.144772,0.7836402168);(509.144772,0.9126044755);(513.1396866,0.7503463789);(527.1553367,1.774143843);(545.1659014,0.8648222319)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,1.709739258);(87.00821896,1.808642895);(117.0187836,1.238020465);(125.0602545,2.156701351);(137.0602545,11.99426948);(149.0602545,11.02004677);(151.0759046,1.24207163);(159.0293483,1.650673405);(161.0449984,1.519682773);(161.0602545,1.033349964);(163.0606485,1.020719394);(173.0602545,1.193684151);(175.0395191,5.043362077);(175.0759046,1.327364721);(177.039913,2.191434921);(177.0551691,14.28660539);(179.0708192,1.631351038);(191.0708192,8.43827349);(193.0864693,1.24545822);(217.0500838,1.079465914);(219.0657338,1.914431116);(233.0813839,2.690187625);(243.0657338,1.376026134);(245.0813839,3.167351514);(271.097034,1.022411713);(339.1232487,1.000027073);(351.1232487,4.13940883);(353.1025133,3.700442928);(353.1388988,2.264228274);(369.1338134,4.861828561);(393.0974279,1.032738922)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(56.99765427,1.24644197);(71.01330434,1.757519137);(87.00821896,2.239380682);(89.02386902,2.137244315);(103.0031336,1.530813292);(117.0187836,2.651869986);(147.0293483,2.443647864);(149.0449984,0.9145801353);(149.0602545,2.405447004);(163.0242629,1.035934466);(175.0242629,1.889481479);(175.0395191,1.102661195);(189.0551691,1.089630399);(191.0708192,2.444259292);(193.0348276,3.720874713);(217.0500838,2.031577427);(219.0657338,1.800086321);(325.0923425,1.171403101);(349.1075986,0.9991088944);(351.0868632,1.903989683);(367.1029072,1.053579824);(367.1181633,17.65488982);(395.0978218,1.216584931);(409.128728,1.335751119);(481.1498574,2.073487854);(483.1291219,1.043404794);(497.144772,3.011008378);(499.1604221,6.372683853);(525.1396866,3.407817882);(525.1396866,2.230165984);(543.1502513,24.08467421)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(43.01838972,1.381486905);(59.01330434,2.079321865);(73.0289544,1.492596114);(87.00821896,2.217574598);(89.02386902,1.788113572);(103.0395191,2.183551751);(133.0289544,1.274535895);(147.0293483,2.20920605);(149.0602545,2.974701941);(175.0242629,2.511335072);(175.0395191,3.803549497);(189.0551691,1.274097281);(191.0708192,2.894886142);(193.0348276,1.651733618);(217.0500838,3.05068142);(307.0817778,1.581211976);(335.0919486,1.296483881);(337.1075986,1.296381606);(349.0923425,1.220559721);(349.1075986,2.276312219);(351.0716071,1.462116149);(351.0868632,11.9938728);(367.1181633,25.02898892);(379.1181633,1.218424604);(481.1498574,2.696686261);(483.1291219,4.122391994);(497.144772,1.740452015);(499.1604221,3.153533627);(525.1396866,2.974656253);(527.1189512,2.187297183);(543.1502513,2.963259073)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.629832256);(43.01838972,3.688081453);(59.01330434,5.858520094);(61.0289544,4.087371368);(71.01330434,1.195397423);(73.0289544,2.02603639);(87.00821896,0.8798769743);(103.0395191,1.166025312);(119.0344337,0.8830448919);(131.0344337,3.958362035);(147.0293483,3.020482804);(147.0446045,0.8796422252);(149.0449984,1.363198598);(149.0602545,1.569944923);(175.0395191,1.277227144);(189.0551691,3.369993614);(191.0708192,5.239422751);(217.0500838,1.763844914);(231.0657338,0.9694301768);(293.0813839,0.8397282286);(307.097034,1.253933598);(321.0762985,1.421799668);(323.0919486,2.237284854);(325.1075986,0.7885096502);(335.0919486,2.584810928);(337.1075986,4.371618476);(349.1075986,1.044266121);(351.0868632,17.46122558);(365.1025133,2.03115006);(367.1181633,19.49143165);(483.1291219,1.648505836)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(133.0295,31.49);(135.04515,3.94);(135.04515,3.94);(135.04515,3.94);(147.04515,5.52);(147.04515,5.52);(147.04515,5.52);(147.04515,5.52);(149.0608,53.94);(149.0608,53.94);(149.0608,53.94);(149.0608,53.94);(149.0608,53.94);(149.0608,53.94);(175.02481,3.47);(175.02481,3.47);(175.02481,3.47);(175.02481,3.47);(175.02481,3.47);(175.02481,3.47);(175.04007,15.09);(175.04007,15.09);(175.04007,15.09);(175.04007,15.09);(189.05572,3.61);(189.05572,3.61);(191.07137,45.29);(191.07137,45.29);(191.07137,45.29);(191.07137,45.29);(191.07137,45.29);(199.04007,6.03);(217.05063,15.4);(217.05063,15.4);(217.05063,15.4);(219.06628,5.15);(307.08233,7.38);(307.08233,7.38);(307.08233,7.38);(307.08233,7.38);(309.06159,4.74);(309.06159,4.74);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(325.09289,23.44);(367.10346,9.43);(367.10346,9.43);(367.11871,5.36);(367.11871,5.36);(367.11871,5.36);(391.10346,9.56);(391.10346,9.56);(393.08272,11.24);(393.08272,11.24);(407.09837,4.07);(407.09837,4.07);(407.09837,4.07);(407.09837,4.07);(409.11402,4.05);(439.13984,4.27);(439.13984,4.27);(525.14024,19.05);(525.14024,19.05);(525.14024,19.05);(525.14024,19.05);(525.14024,19.05);(525.14024,19.05);(525.14024,19.05);(527.1195,4.16);(527.1195,4.16);(527.1195,4.16);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0);(543.1508,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,37.27);(59.01385,37.27);(71.01385,10.91);(71.01385,10.91);(71.01385,10.91);(71.01385,10.91);(75.00877,13.45);(121.0295,19.88);(133.0295,94.24);(135.04515,23.68);(135.04515,23.68);(135.04515,23.68);(147.04515,12.49);(147.04515,12.49);(147.04515,12.49);(147.04515,12.49);(149.0608,22.85);(149.0608,22.85);(149.0608,22.85);(149.0608,22.85);(149.0608,22.85);(149.0608,22.85);(175.02481,19.5);(175.02481,19.5);(175.02481,19.5);(175.02481,19.5);(175.02481,19.5);(175.02481,19.5);(175.04007,23.4);(175.04007,23.4);(175.04007,23.4);(175.04007,23.4);(177.04046,10.66);(177.04046,10.66);(177.04046,10.66);(177.04046,10.66);(177.04046,10.66);(177.04046,10.66);(293.06668,12.37);(307.08233,17.49);(307.08233,17.49);(307.08233,17.49);(307.08233,17.49);(309.06159,24.27);(309.06159,24.27);(311.07724,11.44);(311.07724,11.44);(311.07724,11.44);(323.07724,11.05);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(325.09289,47.13);(335.0925,17.49);(335.0925,17.49);(335.0925,17.49);(351.07216,12.76);(351.07216,12.76);(351.08741,100.0);(367.11871,30.62);(367.11871,30.62);(367.11871,30.62);(407.09837,14.1);(407.09837,14.1);(407.09837,14.1);(407.09837,14.1);(441.08272,9.89);(457.15041,10.69);(471.12967,11.65);(471.12967,11.65);(483.12967,12.52);(483.12967,12.52);(483.12967,12.52);(483.12967,12.52);(483.12967,12.52);(509.10894,12.6);(525.14024,41.32);(525.14024,41.32);(525.14024,41.32);(525.14024,41.32);(525.14024,41.32);(525.14024,41.32);(525.14024,41.32);(527.1195,14.39);(527.1195,14.39);(527.1195,14.39);(541.13515,10.96)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,15.45);(55.01894,12.49);(55.01894,12.49);(56.9982,19.59);(59.01385,58.77);(59.01385,58.77);(71.01385,14.83);(71.01385,14.83);(71.01385,14.83);(71.01385,14.83);(75.00877,15.37);(87.00877,21.77);(87.00877,21.77);(87.00877,21.77);(119.05024,22.24);(119.05024,22.24);(119.05024,22.24);(131.01385,20.71);(133.01425,26.2);(133.0295,100.0);(135.04515,19.91);(135.04515,19.91);(135.04515,19.91);(147.04515,20.97);(147.04515,20.97);(147.04515,20.97);(147.04515,20.97);(149.0608,33.06);(149.0608,33.06);(149.0608,33.06);(149.0608,33.06);(149.0608,33.06);(149.0608,33.06);(159.00877,21.06);(161.02442,13.29);(175.04007,25.81);(175.04007,25.81);(175.04007,25.81);(175.04007,25.81);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(325.09289,15.28);(335.0925,26.65);(335.0925,26.65);(335.0925,26.65);(351.08741,49.8);(367.11871,28.97);(367.11871,28.97);(367.11871,28.97);(379.11871,13.07);(379.11871,13.07);(379.11871,13.07);(441.08272,13.28);(445.11402,22.97);(447.12967,27.96);(457.15041,22.42);(459.12967,24.06);(467.09837,13.49);(467.09837,13.49);(469.11402,15.84);(469.11402,15.84);(525.14024,20.76);(525.14024,20.76);(525.14024,20.76);(525.14024,20.76);(525.14024,20.76);(525.14024,20.76);(525.14024,20.76)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.04406,3.57);(135.04406,3.57);(135.04406,3.57);(145.02841,8.79);(147.04406,7.27);(147.04406,7.27);(147.04406,7.27);(149.05971,9.51);(149.05971,9.51);(149.05971,9.51);(149.05971,9.51);(149.05971,9.51);(149.05971,9.51);(177.03936,5.86);(177.03936,5.86);(177.03936,5.86);(177.03936,5.86);(177.03936,5.86);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(177.05462,57.06);(309.06049,5.04);(311.07614,4.11);(337.10705,4.63);(337.10705,4.63);(351.1227,3.23);(351.1227,3.23);(351.1227,3.23);(351.1227,3.23);(351.1227,3.23);(351.1227,3.23);(351.1227,3.23);(353.08671,9.26);(353.08671,9.26);(353.08671,9.26);(353.08671,9.26);(353.08671,9.26);(353.08671,9.26);(353.08671,9.26);(369.13326,30.38);(369.13326,30.38);(369.13326,30.38);(499.15987,2.45);(501.13914,2.45);(501.13914,2.45);(501.13914,2.45);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(513.13914,12.58);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(527.15479,35.01);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0);(545.16535,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(135.04406,13.09);(135.04406,13.09);(135.04406,13.09);(137.05971,12.52);(137.05971,12.52);(145.02841,44.81);(147.04406,72.37);(147.04406,72.37);(147.04406,72.37);(149.05971,27.66);(149.05971,27.66);(149.05971,27.66);(149.05971,27.66);(149.05971,27.66);(149.05971,27.66);(159.04406,21.4);(159.04406,21.4);(159.04406,21.4);(161.05971,16.02);(161.05971,16.02);(161.05971,16.02);(177.03936,20.7);(177.03936,20.7);(177.03936,20.7);(177.03936,20.7);(177.03936,20.7);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(177.05462,62.93);(217.08592,18.15);(217.08592,18.15);(217.08592,18.15);(311.07614,15.06);(335.07614,56.4);(335.07614,56.4);(337.10705,64.18);(337.10705,64.18);(353.08671,74.98);(353.08671,74.98);(353.08671,74.98);(353.08671,74.98);(353.08671,74.98);(353.08671,74.98);(353.08671,74.98);(369.13326,24.05);(369.13326,24.05);(369.13326,24.05);(393.11801,31.5);(393.11801,31.5);(395.09727,34.75);(407.09727,15.98);(407.09727,15.98);(409.11292,14.83);(409.11292,14.83);(421.11292,11.75);(453.11801,12.43);(455.13366,12.6);(455.13366,12.6);(467.13366,22.38);(467.13366,22.38);(471.16496,13.76);(485.14422,18.42);(485.14422,18.42);(485.14422,18.42);(495.12857,46.49);(495.12857,46.49);(495.12857,46.49);(495.12857,46.49);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(513.13914,41.23);(517.17044,25.48);(517.17044,25.48);(517.17044,25.48);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(527.15479,100.0);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78);(545.16535,63.78)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(117.03349,21.28);(119.04914,12.96);(119.04914,12.96);(129.01824,17.44);(133.06479,63.82);(135.04406,12.77);(135.04406,12.77);(135.04406,12.77);(135.08044,29.41);(137.05971,42.29);(137.05971,42.29);(147.04406,21.7);(147.04406,21.7);(147.04406,21.7);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(159.04406,19.8);(159.04406,19.8);(159.04406,19.8);(161.04445,13.18);(161.04445,13.18);(161.04445,13.18);(161.05971,61.82);(161.05971,61.82);(161.05971,61.82);(163.07536,12.8);(163.07536,12.8);(175.07536,56.33);(175.07536,56.33);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.05462,40.57);(177.09101,59.16);(203.07027,53.4);(217.08592,14.6);(217.08592,14.6);(217.08592,14.6);(313.09179,12.79);(313.09179,12.79);(313.09179,12.79);(333.11214,18.79);(333.11214,18.79);(355.154,16.22);(377.10196,13.63);(379.11761,23.07);(381.13326,12.86);(427.13874,18.41);(455.13366,19.78);(455.13366,19.78);(473.14422,27.64);(475.15987,15.99);(501.13914,28.73);(501.13914,28.73);(501.13914,28.73);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49);(527.15479,22.49)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Curcumin	Curry powder	Herbs and Spices	Publications	Show
	Curcumin	Turmeric	Herbs and Spices		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Curcumin		Curcumin glucuronide	human	plasma, serum	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₂₇H₂₈O₁₂	544.158076342	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Curcumin glucuronide

Identification

Structure for Curcumin glucuronide

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism