PhytoHub: Showing entry for Delphinidin 3,5-O-diglucoside

Delphinidin 3,5-O-diglucoside

Identification

PhytoHub ID

PHUB001612

Name

Delphinidin 3,5-O-diglucoside

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

627.527

Monoisotopic Mass

627.155575958

Chemical Formula

C₂₇H₃₁O₁₇

IUPAC Name

7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

InChI Key

XCTGXGVGJYACEI-LCENJUANSA-O

InChI Identifier

InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.61e+00 g/l
LogS (ALOGPS): -2.61
LogP (ALOGPS): -0.28
Hydrogen Acceptors: 17
Hydrogen Donors: 12
Rotatable Bond Count: 7
Polar Surface Area: 292.82
Refractivity: 150.3828
Polarizability: 59.09632886751622
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.678946886908562
pKa (strongest acidic): 6.612642983134364
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavonoid glycosides
Direct Parent Name: Anthocyanidin-5-O-glycosides
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyrogallols and derivatives", "Secondary alcohols"]
External Descriptor Annotations: ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "beta-D-glucoside"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyrogallol derivative", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.148820972);(59.01275342,1.426318799);(71.01275342,1.001094637);(72.02057802,1.205129349);(73.02840262,1.338708169);(88.01549212,1.090609977);(89.02331672,1.769637754);(101.0233167,1.292981441);(102.0311413,1.836715345);(103.0389659,1.93808136);(119.03388,1.16571106);(133.0495292,1.970102118);(161.0444433,1.133344862);(162.0522679,1.109704708);(463.087088,1.167536191);(464.0949126,2.293897799);(505.0976513,1.206274271);(521.0925654,1.471078634);(522.10039,1.026152815);(535.1082146,2.374637473);(536.1160392,1.97381068);(551.1031287,1.3819036);(565.1187779,3.089395216);(566.1266025,1.800072657);(595.1293412,4.16247164);(596.1327531,1.25328232);(596.1371658,1.771257937);(608.1371658,4.268135035);(609.1405771,1.33351407);(609.1449904,4.39493839);(610.148403,1.373791195)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.675345);(72.02057802,1.379251896);(73.02840262,0.9924814294);(73.04679982,1.566635026);(88.01549212,0.8915490261);(89.02331672,0.9899917444);(89.04171392,1.133499272);(101.0233167,0.9833656221);(102.0311413,1.396897644);(103.0389659,1.342468749);(131.0522772,0.9068654857);(133.0495292,1.21501398);(161.0628405,1.083290963);(173.0628405,0.8945378217);(174.0706651,1.006927139);(175.0784897,1.831055168);(190.0655792,0.8811098839);(191.0734038,1.041039539);(205.089053,1.076886706);(464.0949126,1.42670839);(505.0976513,0.9037216694);(565.1187779,0.8685853343);(607.1477384,1.096008061);(608.155563,1.059902447);(637.1583017,1.359710641);(667.168865,2.432733658);(668.1717773,0.9402688577);(668.1766896,1.086300799);(680.1766896,2.157767064);(681.1845142,2.048414165);(683.1637791,1.650150745)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.863025168);(59.01275342,0.87624457);(71.01275342,1.020189084);(72.02057802,1.238364347);(73.02840262,1.231594531);(73.04679982,1.709600995);(89.02331672,1.042692595);(89.04171392,1.302878434);(101.0233167,1.07310434);(102.0311413,1.524373936);(103.0389659,1.464978039);(115.0573631,0.9403277676);(133.0495292,1.325892167);(161.0444433,0.791359149);(161.0628405,0.7984423379);(174.0706651,0.8104781453);(175.0784897,0.8866603688);(191.0734038,0.7774075937);(205.089053,0.900185333);(464.0949126,1.556905113);(607.1477384,1.080239253);(608.155563,0.9206718715);(637.1583017,1.600514122);(638.1661263,0.9359331145);(667.168865,1.918469116);(668.1766896,1.048254587);(680.1766896,2.661881108);(681.1796157,1.059032194);(681.1845142,2.699833586);(682.1874415,1.074536663);(683.1637791,1.800738084)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.25605957);(59.01275342,3.252697713);(71.01275342,1.221690677);(72.02057802,1.482958602);(73.02840262,1.474851652);(87.00766752,0.8938377848);(88.01549212,0.9826503702);(101.0233167,1.285057435);(102.0311413,1.82545908);(133.0495292,1.587774388);(161.0444433,0.8720795387);(535.1266118,0.8649597638);(536.1344364,2.063223489);(577.1371751,1.003445878);(593.1320892,1.525895532);(594.1399138,1.187861656);(607.1477384,1.911418024);(608.155563,1.588782753);(623.1426525,1.415067207);(637.1583017,2.48727104);(638.1611968,0.9318268588);(638.1661263,1.449240166);(667.168865,3.351922894);(668.1717773,1.295542033);(668.1766896,1.426347174);(680.1766896,3.38976463);(681.1796157,1.348621417);(681.1845142,3.249623429);(682.1874415,1.29335361);(683.1637791,2.156409006);(684.1666927,0.8342758601)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.317159703);(59.01275342,0.8342420293);(71.01275342,1.020509674);(72.02057802,1.238753498);(73.02840262,1.231981555);(73.04679982,1.71013823);(88.01549212,0.8208331523);(89.02331672,1.331894413);(89.04171392,1.402149117);(101.0233167,1.073441559);(102.0311413,1.524852965);(103.0389659,1.465438403);(129.036628,1.264519055);(131.0522772,2.149405884);(133.0495292,1.326308823);(174.0706651,1.227405659);(191.0734038,0.7776518911);(205.089053,1.314204351);(535.1082146,0.9804688018);(536.1344364,0.8977717688);(607.1477384,0.7983283424);(637.1583017,1.586241774);(638.1661263,1.227589113);(667.168865,2.86546555);(668.1717773,1.107522811);(668.1766896,1.048557754);(680.1766896,2.446158241);(681.1796157,0.9732066244);(681.1845142,2.565140606);(682.1874415,1.020928712);(683.1637791,1.801303959)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.709727256);(72.02057802,1.407813425);(73.02840262,1.013340921);(73.04679982,1.599076882);(88.01549212,0.9100112105);(89.02331672,1.010492479);(89.04171392,1.156971758);(101.0233167,1.003729143);(102.0311413,1.42582458);(103.0389659,1.370268572);(131.0522772,0.925644843);(133.0495292,1.240174472);(161.0628405,1.105723737);(173.0628405,0.913061898);(174.0706651,1.027778572);(175.0784897,1.868972632);(190.0655792,0.8993558946);(191.0734038,1.062597371);(205.089053,1.09918686);(505.0976513,0.9224359247);(565.1187779,0.8865719869);(607.1477384,1.11870418);(608.155563,1.081850892);(637.1583017,1.387867509);(667.168865,2.483110672);(668.1717773,0.9597399316);(668.1766896,1.1087959);(680.1766896,2.202450073);(681.1796157,0.8762470741);(681.1845142,2.090832696);(683.1637791,1.684322043)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9775039415);(59.01275342,1.110348684);(71.01275342,0.8525992025);(72.02057802,1.026368821);(73.02840262,1.140133485);(73.04679982,1.935154218);(89.02331672,1.017948179);(89.04171392,1.586640618);(101.0233167,1.291476982);(102.0311413,1.509426494);(103.0389659,1.478866637);(131.0522772,1.040802163);(133.0495292,1.500821436);(161.0628405,1.338113244);(205.089053,1.984875754);(233.0839671,0.8533396442);(536.1344364,1.015898478);(593.1320892,1.001827349);(607.1477384,1.411448488);(608.155563,1.169599054);(623.1426525,1.051518984);(637.1583017,2.001609175);(638.1661263,1.26626324);(667.168865,3.031791571);(668.1717773,1.171809001);(668.1766896,1.243833027);(680.1766896,2.76801802);(681.1796157,1.101258875);(681.1845142,2.902655806);(682.1874415,1.155260124);(683.1637791,2.03831532)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.085601431);(56.99710422,2.058546912);(58.00492882,0.867545505);(59.01275342,3.409884601);(71.01275342,1.281733609);(72.02057802,1.555842176);(73.02840262,1.547336791);(88.01549212,1.030945091);(102.0311413,1.915175666);(133.0495292,1.665809387);(536.1344364,1.872328395);(577.1371751,1.052762644);(578.1449997,0.8645212975);(593.1320892,1.600889346);(594.1399138,1.24624198);(607.1477384,2.00535927);(608.155563,1.66686731);(623.1426525,1.484614096);(624.1504771,0.8446911655);(637.1583017,2.60951397);(638.1611968,0.9776237356);(638.1661263,1.520466567);(667.168865,3.516661222);(668.1717773,1.359214569);(668.1766896,1.496448443);(680.1766896,3.556362782);(681.1796157,1.414902667);(681.1845142,3.409334004);(682.1874415,1.35691859);(683.1637791,2.262390924);(684.1666927,0.8752783578)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.073522974);(56.99710422,2.036181093);(58.00492882,0.8579492566);(59.01275342,3.372789961);(71.01275342,1.26755587);(72.02057802,1.538632418);(73.02840262,1.530221115);(88.01549212,1.019541418);(102.0311413,1.893991184);(133.0495292,1.64738324);(536.1344364,1.851617864);(577.1371751,1.041117639);(578.1449997,0.854958501);(593.1320892,1.583181304);(594.1399138,1.232456827);(607.1477384,1.983177234);(608.155563,1.648429461);(623.1426525,1.468192218);(624.1504771,0.8353477176);(637.1583017,2.58064915);(638.1611968,0.9668098703);(638.1661263,1.503648112);(667.168865,3.477762105);(668.1717773,1.344179783);(668.1766896,1.479895662);(680.1766896,3.517024511);(681.1796157,1.399251894);(681.1845142,3.652969355);(682.1874415,1.453885721);(683.1637791,2.237365764);(684.1666927,0.8655965734)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9506782093);(59.01275342,1.08003626);(71.01275342,0.8293233174);(72.02057802,0.9983490398);(73.02840262,1.109007939);(73.04679982,1.882324674);(89.02331672,0.9901582813);(89.04171392,1.543325465);(101.0233167,1.256219771);(102.0311413,1.46821928);(103.0389659,1.438493704);(131.0522772,1.012388353);(133.0495292,1.459849139);(161.0444433,0.8713114093);(161.0628405,1.301582867);(205.089053,1.930688816);(464.0949126,1.38595498);(593.1320892,0.9744775485);(607.1477384,1.372916066);(608.155563,1.1376691);(623.1426525,1.022812606);(637.1583017,1.946965416);(638.1661263,1.231694362);(667.168865,2.949023921);(668.1717773,1.139818715);(668.1766896,1.209876492);(680.1766896,2.692451365);(681.1796157,1.071194603);(681.1845142,2.823413551);(682.1874415,1.123721621);(683.1637791,1.982669487)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.675345);(72.02057802,1.379251896);(73.02840262,0.9924814294);(73.04679982,1.566635026);(88.01549212,0.8915490261);(89.02331672,0.9899917444);(89.04171392,1.133499272);(101.0233167,0.9833656221);(102.0311413,1.396897644);(103.0389659,1.342468749);(131.0522772,0.9068654857);(133.0495292,1.21501398);(161.0628405,1.083290963);(173.0628405,0.8945378217);(174.0706651,1.006927139);(175.0784897,1.831055168);(190.0655792,0.8811098839);(191.0734038,1.041039539);(205.089053,1.076886706);(464.0949126,1.42670839);(505.0976513,0.9037216694);(565.1187779,0.8685853343);(607.1477384,1.096008061);(608.155563,1.059902447);(637.1583017,1.359710641);(667.168865,2.432733658);(668.1717773,0.9402688577);(668.1766896,1.086300799);(680.1766896,2.157767064);(681.1845142,2.048414165);(683.1637791,1.650150745)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.294517698);(59.01275342,0.8199690174);(71.01275342,1.003049817);(72.02057802,1.217559717);(73.02840262,1.210903634);(73.04679982,1.680879547);(88.01549212,0.8067895523);(89.02331672,1.309107088);(89.04171392,1.378159807);(101.0233167,1.055076092);(102.0311413,1.49876432);(103.0389659,1.440366278);(129.036628,1.24318452);(131.0522772,2.113111738);(133.0495292,1.303617061);(161.0444433,0.7780642454);(174.0706651,1.206406027);(205.089053,1.291719684);(464.0949126,1.530748969);(535.1082146,0.9636940022);(607.1477384,0.7846697763);(637.1583017,1.55910283);(638.1661263,1.206586342);(667.168865,2.81644042);(668.1717773,1.08857425);(668.1766896,1.030618023);(680.1766896,2.404307022);(681.1796157,0.9565560731);(681.1845142,2.298616326);(682.1874415,0.9148517629);(683.1637791,1.770485525)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.006814698);(59.01275342,0.84109536);(71.01275342,0.9792657597);(72.02057802,1.188689256);(73.02840262,1.182191001);(73.04679982,1.641022967);(89.02331672,1.000866578);(89.04171392,1.25061546);(101.0233167,1.030058401);(102.0311413,1.463226009);(103.0389659,1.406212686);(115.0573631,0.9026079581);(133.0495292,1.272706031);(161.0444433,0.7596149877);(161.0628405,0.7664140453);(174.0706651,0.7779670547);(175.0784897,0.8510933449);(205.089053,0.8640757759);(536.1344364,1.639979414);(679.1872622,0.9216119288);(680.1950868,0.7854748669);(709.1978255,1.36513321);(739.2083888,1.635881909);(740.2109824,0.7720108291);(740.2162134,0.8938468191);(752.2162134,2.269473783);(753.2188258,1.096762386);(753.224038,2.205297028);(754.2266515,1.066078705);(755.2033029,3.07055031);(756.2058978,1.450215471)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.032030967);(59.01275342,0.8621610901);(71.01275342,1.003792049);(72.02057802,1.218460681);(73.02840262,1.211799673);(73.04679982,1.682123357);(89.02331672,1.025933872);(89.04171392,1.281937863);(101.0233167,1.055856823);(102.0311413,1.499873368);(103.0389659,1.441432114);(115.0573631,0.9252143077);(133.0495292,1.304581706);(161.0628405,0.7856093378);(174.0706651,0.7974516992);(175.0784897,0.8724094805);(205.089053,0.8857170642);(536.1344364,1.359436626);(679.1872622,0.944694244);(680.1950868,0.805147549);(709.1978255,1.399323778);(710.2056501,0.8182815423);(739.2083888,1.676853537);(740.2109824,0.7913462964);(740.2162134,0.9162337407);(752.2162134,2.326314095);(753.2188258,1.124231447);(753.224038,2.260529995);(754.2266515,1.092779276);(755.2033029,3.147454056);(756.2058978,1.486536974)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8500609725);(59.01275342,0.8631439799);(71.01275342,1.004936402);(72.02057802,1.219849763);(73.02840262,1.213181161);(73.04679982,1.684041028);(89.02331672,1.027103468);(89.04171392,1.283399311);(101.0233167,1.057060531);(102.0311413,1.50158327);(103.0389659,1.44307539);(115.0573631,0.92626908);(133.0495292,1.306068968);(161.0628405,0.7865049563);(174.0706651,0.7983608183);(175.0784897,0.8734040538);(205.089053,0.8867268085);(536.1344364,1.360986425);(679.1872622,0.9457712241);(680.1950868,0.8060654416);(709.1978255,1.400919049);(710.2056501,0.8192144081);(739.2083888,1.678765201);(740.2109824,0.7922484552);(740.2162134,0.9172782749);(752.2162134,2.328966163);(753.2188258,1.125513105);(753.224038,2.263107067);(754.2266515,1.094025077);(755.2033029,3.151042249);(756.2058978,1.488231671)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.089809438);(73.04679982,2.126277713);(89.02331672,1.296825419);(89.04171392,1.620425693);(115.0573631,1.169511471);(131.0522772,0.8556890041);(161.0628405,0.9930446655);(174.0706651,1.00801393);(175.0784897,1.102763853);(191.0734038,0.9668831764);(205.089053,1.119585223);(233.0839671,0.9490479554);(234.0917917,0.929256653);(535.1266118,0.9695717063);(536.1344364,1.904943067);(577.1371751,1.000846931);(593.1320892,1.194977007);(607.1477384,1.116515525);(608.155563,0.920130795);(623.1426525,1.13896694);(637.1583017,0.9043720938);(667.168865,1.38238158);(709.1978255,1.242186864);(739.2083888,1.146688789);(740.2162134,1.000348297);(752.2162134,2.75410511);(753.2188258,1.330968841);(753.224038,2.717081674);(754.2266515,1.31348425);(755.2033029,3.978519997);(756.2058978,1.879047945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.383752809);(59.01275342,0.9206125374);(73.04679982,1.796165321);(89.02331672,1.09548853);(89.04171392,1.368848678);(115.0573631,0.9879405383);(173.0628405,1.378617385);(174.0706651,1.95836209);(175.0784897,1.86992266);(190.0655792,0.9057965363);(191.0734038,1.442508551);(205.089053,1.701343915);(233.0839671,1.372648148);(234.0917917,0.9504826156);(535.1266118,0.8419945869);(536.1344364,2.074396689);(577.1371751,0.8454617845);(607.1477384,1.647300942);(608.155563,1.260390126);(637.1583017,1.146165963);(709.1978255,1.035543354);(710.2056501,0.8896251914);(739.2083888,1.851668084);(740.2109824,0.8738453586);(740.2162134,0.8450160795);(752.2162134,2.124493573);(753.2188258,1.026698196);(753.224038,2.063143606);(754.2266515,0.9973592833);(755.2033029,3.360840217);(756.2058978,1.58731888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9814657383);(71.01275342,1.597803227);(72.02057802,1.923454079);(73.02840262,2.095103851);(73.04679982,1.599706303);(89.02331672,0.9756673763);(89.04171392,1.219128235);(115.0573631,0.8798826518);(159.0471913,1.082908334);(160.0550159,1.298155657);(161.0628405,1.853276712);(173.0628405,1.438371825);(174.0706651,1.582225507);(175.0784897,2.599846518);(204.0812284,0.8710124813);(205.089053,1.941940126);(233.0839671,1.22251213);(234.0917917,0.8465217611);(536.1344364,1.847505582);(577.1371751,1.087731702);(593.1320892,1.018879856);(637.1583017,1.132712904);(709.1978255,0.8375114438);(739.2083888,1.474722049);(740.2162134,0.8666396726);(752.2162134,1.81673076);(753.2188258,0.8779665036);(753.224038,1.752254597);(754.2266515,0.8470701625);(755.2033029,2.993241888);(756.2058978,1.41370284)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8842268775);(59.01275342,0.8976654756);(71.01275342,1.045128895);(72.02057802,1.268637728);(73.02840262,1.261702415);(73.04679982,1.751394351);(89.02331672,1.068182533);(89.04171392,1.334728944);(101.0233167,1.289305174);(102.0311413,1.389730931);(103.0389659,1.158734681);(115.0573631,0.9633152679);(161.0628405,0.8179612696);(174.0706651,0.8302913075);(175.0784897,0.9083359017);(191.0734038,0.7964123045);(204.0812284,0.7930752675);(205.089053,2.718585892);(233.0839671,1.238543116);(536.1344364,1.840671428);(607.1477384,0.8175875635);(709.1978255,1.175925867);(710.2056501,0.8254527188);(739.2083888,1.593355938);(740.2162134,0.806398065);(752.2162134,2.071538737);(753.2188258,1.001106857);(753.224038,2.011717971);(754.2266515,0.9724992426);(755.2033029,3.277068374);(756.2058978,1.547753587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.057475437);(71.01275342,1.028540296);(72.02057802,1.24850153);(73.02840262,1.241676297);(73.04679982,1.723595696);(87.00766752,0.7525212377);(88.01549212,0.8272924745);(89.02331672,1.342375392);(89.04171392,1.313543727);(101.0233167,1.081888714);(102.0311413,1.536852379);(103.0389659,1.47697027);(115.0573631,0.9480252398);(131.0522772,1.256664259);(133.0495292,1.336745848);(161.0444433,0.7978371721);(174.0706651,0.864278878);(175.0784897,0.7513851655);(277.1285768,1.374359713);(464.0949126,1.26908289);(709.1978255,1.16633011);(710.2056501,0.7821228642);(739.2083888,1.568065715);(740.2109824,0.7400067857);(740.2162134,0.7935986737);(752.2162134,2.038658655);(753.2188258,0.9852169899);(753.224038,1.979787382);(754.2266515,0.9570634437);(755.2033029,3.225053765);(756.2058978,1.523187179)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9589888528);(59.01275342,0.9811818004);(71.01275342,0.9327485481);(72.02057802,1.132223982);(73.02840262,1.126034408);(73.04679982,1.563070877);(88.01549212,0.7502436777);(89.02331672,1.217355025);(89.04171392,1.191208559);(101.0233167,0.9811284312);(102.0311413,1.393719653);(103.0389659,1.339414586);(115.0573631,0.8597321556);(133.0495292,1.212249781);(144.0601018,0.8782368692);(145.0679264,0.9506090896);(159.0471913,1.243938728);(160.0550159,1.297003035);(161.0628405,1.723369031);(247.1180135,1.14940337);(464.0949126,1.423462579);(637.1583017,1.078213715);(709.1978255,0.8437077996);(739.2083888,1.405872079);(740.2162134,0.7835558403);(752.2162134,1.775125182);(753.2188258,0.8578598898);(753.224038,1.71212561);(754.2266515,0.8276711164);(755.2033029,2.924692623);(756.2058978,1.381327144)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9886930008);(59.01275342,0.7861174237);(71.01275342,0.9616399172);(72.02057802,1.167293992);(73.02840262,1.160912699);(73.04679982,1.611486131);(88.01549212,0.7734820596);(89.02331672,1.255061922);(89.04171392,1.228105583);(101.0233167,1.01151834);(102.0311413,1.436889347);(103.0389659,1.38090221);(115.0573631,1.424718562);(131.0522772,0.8899957978);(133.0495292,1.249798546);(161.0444433,0.745942648);(161.0628405,0.935382018);(247.1180135,0.7435806166);(277.1285768,0.7545425389);(464.0949126,1.467553543);(637.1583017,0.923071515);(667.168865,0.8477034841);(709.1978255,1.070421209);(739.2083888,1.473831165);(740.2162134,0.752587956);(752.2162134,1.906056133);(753.2188258,0.9211345322);(753.224038,1.851014084);(754.2266515,0.8948122054);(755.2033029,3.015283355);(756.2058978,1.424112986)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.23809248);(59.01275342,1.271380181);(71.01275342,0.9595268603);(72.02057802,1.164729042);(73.02840262,1.158361771);(88.01549212,0.7717824509);(89.02331672,1.252304115);(89.04171392,1.318360594);(101.0233167,1.009295683);(102.0311413,1.433732002);(103.0389659,1.377867888);(131.0522772,1.030434915);(133.0495292,1.247052304);(160.0550159,0.80595726);(161.0628405,0.9915993289);(174.0706651,0.9908596027);(175.0784897,0.8400354465);(536.1344364,1.06294191);(607.1477384,1.052511577);(608.155563,0.780400707);(709.1978255,1.325271985);(710.2056501,0.9225118464);(739.2083888,2.393384323);(740.2109824,1.129493887);(740.2162134,0.8758077754);(752.2162134,2.0428721);(753.2188258,0.9872532101);(753.224038,1.953065904);(754.2266515,0.9441458191);(755.2033029,3.00865773);(756.2058978,1.420983715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9663635697);(71.01275342,1.57321725);(72.02057802,1.893857195);(73.02840262,2.06286573);(87.00766752,0.8519545934);(88.01549212,0.8963612214);(89.02331672,0.9953352908);(89.04171392,1.13961741);(101.0233167,0.9886734036);(102.0311413,1.404437492);(103.0389659,1.349714813);(129.036628,0.9873042222);(131.0522772,1.891732452);(133.0495292,1.221572099);(161.0628405,1.089138098);(174.0706651,0.8111688162);(205.089053,1.082699273);(536.1344364,1.041223512);(679.1872622,0.9793993553);(680.1950868,0.9471336046);(695.1821763,0.89373126);(696.1900009,0.7917790707);(709.1978255,1.214730539);(739.2083888,2.172749375);(740.2109824,1.025371109);(740.2162134,0.9702068996);(752.2162134,1.926899253);(753.2188258,0.9312073297);(753.224038,1.621341144);(755.2033029,2.947183792);(756.2058978,1.391949683)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.116236842);(56.99710422,1.638155175);(59.01275342,0.9156215066);(71.01275342,1.085693843);(72.02057802,1.317877802);(73.02840262,1.310673307);(89.02331672,0.9570432263);(89.04171392,1.491710174);(102.0311413,1.443671038);(103.0389659,1.203709051);(129.036628,0.9479353735);(131.0522772,1.73649788);(133.0495292,1.411025647);(205.089053,1.866118467);(536.1344364,1.101324216);(665.171613,1.023608833);(666.1794376,0.9148689514);(679.1872622,1.179448962);(680.1950868,0.9773506665);(695.1821763,1.117568851);(709.1978255,1.672175218);(710.2056501,1.0001839);(739.2083888,2.487695152);(740.2109824,1.174001367);(740.2162134,0.9727300031);(752.2162134,2.311486789);(753.2188258,1.117065896);(753.224038,2.209872089);(754.2266515,1.068290368);(755.2033029,3.404262361);(756.2058978,1.607827081)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.022522123);(59.01275342,0.8542173798);(71.01275342,0.9945433909);(72.02057802,1.207234126);(73.02840262,1.200634491);(73.04679982,1.666624744);(89.02331672,1.016481206);(89.04171392,1.270126447);(101.0233167,1.046128454);(102.0311413,1.486053956);(103.0389659,1.428151163);(115.0573631,0.9166896427);(133.0495292,1.292561656);(161.0628405,0.7783709539);(174.0706651,0.790104203);(175.0784897,0.8643713444);(205.089053,0.8775563158);(608.1739602,0.9797963542);(679.1872622,0.9359900964);(680.1950868,0.7977291454);(709.1978255,1.386430801);(710.2056501,0.8107421259);(739.2083888,1.66140348);(740.2109824,0.7840550537);(740.2162134,0.9077918202);(752.2162134,2.30488009);(753.2188258,1.113873094);(753.224038,2.239702106);(754.2266515,1.082710714);(755.2033029,3.118454298);(756.2058978,1.472840439)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8151673167);(59.01275342,1.013922167);(71.01275342,0.9638727795);(72.02057802,1.170004369);(73.02840262,1.163608259);(88.01549212,0.7752780322);(89.02331672,1.25797609);(89.04171392,1.324331754);(101.0233167,1.013867017);(102.0311413,1.440225706);(103.0389659,1.38410857);(131.0522772,1.035101993);(133.0495292,1.252700493);(160.0550159,0.809607627);(161.0628405,0.9960905117);(174.0706651,0.9953474352);(175.0784897,0.8438401614);(607.1477384,1.057278646);(608.155563,0.7839353224);(608.1739602,0.9495805249);(709.1978255,1.331274449);(710.2056501,0.926690116);(739.2083888,2.404224515);(740.2109824,1.134609626);(740.2162134,0.8797745116);(752.2162134,2.05212474);(753.2188258,0.9917247084);(753.224038,1.961911791);(754.2266515,0.9484220741);(755.2033029,3.022284638);(756.2058978,1.427419679)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9882215141);(59.01275342,1.011090965);(71.01275342,0.9611813315);(72.02057802,1.166737334);(73.02840262,1.160359084);(89.02331672,1.25446341);(89.04171392,1.165394141);(101.0233167,1.011035969);(102.0311413,1.436204125);(103.0389659,1.380243687);(129.036628,1.00938824);(131.0522772,1.934036561);(133.0495292,1.249202544);(161.0628405,1.11377305);(174.0706651,0.8295164479);(205.089053,1.107188587);(608.1739602,0.9469289856);(679.1872622,1.001552153);(680.1950868,0.9685565911);(695.1821763,0.9139463517);(696.1900009,0.8096881304);(709.1978255,1.242206236);(739.2083888,2.221894269);(740.2109824,1.04856373);(740.2162134,0.9921517754);(752.2162134,1.970483322);(753.2188258,0.9522700836);(753.224038,1.658013868);(754.2266515,0.8015125649);(755.2033029,3.013845431);(756.2058978,1.423433857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.095257843);(59.01275342,1.120604332);(71.01275342,1.065288882);(72.02057802,1.293109084);(73.02840262,1.286039992);(89.02331672,1.390336953);(89.04171392,1.463674382);(101.0233167,1.120543379);(102.0311413,1.591762383);(103.0389659,1.529740754);(129.036628,0.9303053362);(131.0522772,1.704192952);(133.0495292,1.384506272);(205.089053,1.831045896);(608.1739602,1.049492835);(665.171613,1.004370722);(666.1794376,0.8976745413);(679.1872622,1.15728193);(680.1950868,0.9589819503);(695.1821763,1.096564819);(709.1978255,1.640747693);(710.2056501,0.9813860465);(739.2083888,2.440940422);(740.2109824,1.151936719);(740.2162134,0.9544481295);(752.2162134,2.26804379);(753.2188258,1.096071316);(753.224038,2.168338876);(754.2266515,1.048212495);(755.2033029,3.340281303);(756.2058978,1.577608941)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.228310847);(59.01275342,1.256736452);(71.01275342,1.194701227);(72.02057802,1.450197252);(73.02840262,1.4422694);(87.00766752,0.8740912238);(88.01549212,0.9609417719);(89.02331672,1.559236459);(101.0233167,1.256668095);(102.0311413,1.785131249);(103.0389659,1.71557517);(133.0495292,1.55269746);(608.1739602,1.794337002);(649.1766989,0.8723828894);(665.171613,1.326426023);(666.1794376,1.032579293);(679.1872622,1.661353165);(680.1950868,1.380924987);(695.1821763,1.229776596);(709.1978255,2.161308631);(710.2003968,0.9943196739);(710.2056501,1.002544751);(739.2083888,2.911852085);(740.2109824,1.374170917);(740.2162134,1.239081082);(752.2162134,2.944314604);(753.2188258,1.422890862);(753.224038,2.822583935);(754.2266515,1.364485866);(755.2033029,3.746061973);(756.2058978,1.769258432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.228310847);(59.01275342,1.256736452);(71.01275342,1.194701227);(72.02057802,1.450197252);(73.02840262,1.4422694);(87.00766752,0.8740912238);(88.01549212,0.9609417719);(89.02331672,1.559236459);(101.0233167,1.256668095);(102.0311413,1.785131249);(103.0389659,1.71557517);(133.0495292,1.55269746);(608.1739602,1.794337002);(649.1766989,0.8723828894);(665.171613,1.326426023);(666.1794376,1.032579293);(679.1872622,1.661353165);(680.1950868,1.380924987);(695.1821763,1.229776596);(709.1978255,2.161308631);(710.2003968,0.9943196739);(710.2056501,1.002544751);(739.2083888,2.911852085);(740.2109824,1.374170917);(740.2162134,1.239081082);(752.2162134,2.944314604);(753.2188258,1.422890862);(753.224038,2.822583935);(754.2266515,1.364485866);(755.2033029,3.746061973);(756.2058978,1.769258432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.420405851);(59.01275342,0.9448726228);(73.04679982,1.843498072);(89.02331672,1.124356967);(89.04171392,1.404920733);(115.0573631,1.013974859);(161.0628405,0.8609768685);(173.0628405,1.414946866);(174.0706651,2.009969068);(175.0784897,1.919199073);(190.0655792,0.9296661887);(191.0734038,1.480521698);(205.089053,1.746177922);(233.0839671,1.398723369);(234.0917917,1.07145742);(536.1344364,1.651599343);(577.1371751,0.8677414887);(607.1477384,1.690710802);(608.155563,1.293604068);(637.1583017,1.176369858);(709.1978255,1.06283211);(710.2056501,0.9130686947);(739.2083888,1.90046345);(740.2109824,0.89687303);(740.2162134,0.8672840385);(752.2162134,2.180478467);(753.2188258,1.053753862);(753.224038,2.117511799);(754.2266515,1.023641808);(755.2033029,3.449405457);(756.2058978,1.629148086)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.004243104);(71.01275342,1.634884245);(72.02057802,1.968092639);(73.02840262,2.143725974);(73.04679982,1.636831487);(89.02331672,0.9983101768);(89.04171392,1.247421153);(115.0573631,0.9003025282);(159.0471913,1.108039929);(160.0550159,1.328282605);(161.0628405,1.896286631);(173.0628405,1.471752838);(174.0706651,1.618945005);(175.0784897,2.660182456);(204.0812284,0.8912265033);(205.089053,1.987007701);(233.0839671,1.241918549);(234.0917917,0.9513409686);(536.1344364,1.466445693);(577.1371751,1.112975236);(593.1320892,1.04252551);(637.1583017,1.159000338);(709.1978255,0.8569479904);(739.2083888,1.508946661);(740.2162134,0.8867522126);(752.2162134,1.858892539);(753.2188258,0.898341911);(753.224038,1.792920046);(754.2266515,0.8667285431);(755.2033029,3.062707549);(756.2058978,1.446511349)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9072626782);(59.01275342,0.9209340169);(71.01275342,1.072219861);(72.02057802,1.301522305);(73.02840262,1.294407221);(73.04679982,1.796792545);(89.02331672,1.095871077);(89.04171392,1.369326682);(101.0233167,1.322725476);(102.0311413,1.425754386);(103.0389659,1.188770443);(115.0573631,0.9882855288);(161.0628405,0.8391637845);(174.0706651,0.8518134314);(175.0784897,0.931881033);(191.0734038,0.8170562449);(205.089053,2.789054825);(233.0839671,1.335119977);(234.0917917,0.9770532665);(536.1344364,1.524192188);(607.1477384,0.8387803915);(709.1978255,1.206407244);(710.2056501,0.8468494208);(739.2083888,1.634657591);(740.2162134,0.8273008481);(752.2162134,2.125235449);(753.2188258,1.027056721);(753.224038,2.063864059);(754.2266515,0.9977075629);(755.2033029,3.362013828);(756.2058978,1.587873174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8668924935);(59.01275342,0.8801522355);(71.01275342,1.024738678);(72.02057802,1.243886907);(73.02840262,1.237086901);(73.04679982,1.717225063);(89.02331672,1.047342546);(89.04171392,1.308688699);(101.0233167,1.077889914);(102.0311413,1.531171974);(103.0389659,1.471511197);(115.0573631,0.944521216);(133.0495292,1.331805063);(161.0628405,0.8020030397);(174.0706651,0.8140925214);(175.0784897,0.8906144842);(205.089053,0.9041997638);(608.1739602,0.8017180036);(679.1872622,0.9644076499);(680.1950868,0.8219489644);(709.1978255,1.428524165);(710.2056501,0.8353570313);(739.2083888,1.711845276);(740.2109824,0.8078597142);(740.2162134,0.935353247);(752.2162134,2.374858451);(753.2188258,1.147691346);(753.224038,2.307701601);(754.2266515,1.115582846);(755.2033029,3.213133549);(756.2058978,1.517557282)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8668924935);(59.01275342,0.8801522355);(71.01275342,1.024738678);(72.02057802,1.243886907);(73.02840262,1.237086901);(73.04679982,1.717225063);(89.02331672,1.047342546);(89.04171392,1.308688699);(101.0233167,1.077889914);(102.0311413,1.531171974);(103.0389659,1.471511197);(115.0573631,0.944521216);(133.0495292,1.331805063);(161.0628405,0.8020030397);(174.0706651,0.8140925214);(175.0784897,0.8906144842);(205.089053,0.9041997638);(608.1739602,0.8017180036);(679.1872622,0.9644076499);(680.1950868,0.8219489644);(709.1978255,1.428524165);(710.2056501,0.8353570313);(739.2083888,1.711845276);(740.2109824,0.8078597142);(740.2162134,0.935353247);(752.2162134,2.374858451);(753.2188258,1.147691346);(753.224038,2.307701601);(754.2266515,1.115582846);(755.2033029,3.213133549);(756.2058978,1.517557282)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8893791307);(71.01275342,1.051188707);(72.02057802,1.275993478);(73.02840262,1.269017953);(73.04679982,1.761549195);(87.00766752,0.7690917213);(88.01549212,0.8455094174);(89.02331672,1.371934438);(89.04171392,1.3424679);(101.0233167,1.105711855);(102.0311413,1.570693799);(103.0389659,1.509493088);(115.0573631,0.9689007127);(131.0522772,1.284050741);(133.0495292,1.366180931);(174.0706651,0.8833102598);(175.0784897,0.7679306329);(277.1285768,1.404623051);(607.1477384,0.7532331943);(608.1739602,0.8224115371);(709.1978255,1.192012646);(710.2056501,0.7993451744);(739.2083888,1.602594452);(740.2109824,0.7563017017);(740.2162134,0.8110736806);(752.2162134,2.083549826);(753.2188258,1.006911424);(753.224038,2.023382211);(754.2266515,0.9781379375);(755.2033029,3.296069303);(756.2058978,1.556727692)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9789702845);(59.01275342,2.544192334);(71.01275342,0.9521832385);(72.02057802,1.15581493);(73.02840262,1.14949639);(73.04679982,1.595638924);(88.01549212,0.765875708);(89.04171392,1.216028506);(101.0233167,1.001571162);(102.0311413,1.422759109);(115.0573631,0.877645481);(133.0495292,1.237508142);(143.0522772,0.7447471586);(144.0601018,0.8965357577);(145.0679264,0.9704159211);(159.0471913,1.269857358);(160.0550159,1.324027309);(161.0628405,1.75927704);(247.1180135,1.173352266);(277.1285768,0.7471224368);(608.1739602,0.7449532853);(637.1583017,1.100679308);(709.1978255,0.8612872425);(739.2083888,1.435164742);(740.2162134,0.7998819607);(752.2162134,1.812111579);(753.2188258,0.8757342048);(753.224038,1.747799352);(754.2266515,0.84491642);(755.2033029,2.985631335);(756.2058978,1.41010839)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.008302882);(59.01275342,0.8017093914);(71.01275342,0.9807132236);(72.02057802,1.190446271);(73.02840262,1.183938411);(73.04679982,1.643448582);(87.00766752,0.7175290376);(88.01549212,0.7888234156);(89.02331672,1.279955003);(89.04171392,1.252464009);(101.0233167,1.031580943);(102.0311413,1.46538882);(103.0389659,1.408291226);(115.0573631,1.452976638);(131.0522772,0.9076481043);(133.0495292,1.274587233);(161.0628405,0.9539345214);(247.1180135,0.7583289031);(277.1285768,0.7695082457);(608.1739602,0.7672741006);(637.1583017,0.9413798501);(667.168865,0.8645169587);(709.1978255,1.091652099);(739.2083888,1.503063347);(740.2162134,0.7675148953);(752.2162134,1.943861129);(753.2188258,0.9394044489);(753.224038,1.887727367);(754.2266515,0.9125600412);(755.2033029,3.075088925);(756.2058978,1.452359051)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.598139473);(59.01275342,1.01118111);(73.04679982,2.07285106);(89.04171392,1.699538805);(131.0522772,2.598021726);(173.0628405,1.047311232);(174.0706651,1.487733025);(191.0734038,0.9425884518);(205.089053,1.592941338);(233.0839671,0.9252013737);(234.0917917,0.9059073643);(535.1266118,0.9452094274);(536.1344364,1.857077857);(577.1371751,0.9756988042);(593.1320892,0.9271811915);(607.1477384,2.41851899);(608.1506151,0.8773646356);(608.155563,1.632705858);(637.1583017,1.364914676);(681.1845142,0.8819364236);(709.1978255,1.179147391);(710.2056501,1.340473592);(739.2083888,3.155931095);(740.2109824,1.489357495);(740.2162134,0.9751561843);(752.2162134,2.218608475);(753.2188258,1.072180847);(753.224038,2.113100696);(754.2266515,1.021509404);(755.2033029,3.878552338);(756.2058978,1.831833397)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.603320394);(72.02057802,1.319453259);(73.02840262,0.948847166);(73.04679982,1.498712235);(89.02331672,0.9470698119);(89.04171392,1.084355449);(131.0522772,0.8675475627);(159.0471913,1.284893327);(160.0550159,1.389881575);(161.0628405,1.960560751);(173.0628405,1.505898895);(174.0706651,1.886818271);(175.0784897,2.534637345);(189.0577546,1.025400858);(190.0655792,1.178856982);(191.0734038,1.518016951);(205.089053,1.660648568);(233.0839671,1.145331417);(536.1344364,1.730867232);(577.1371751,1.13382404);(593.1320892,1.065694907);(607.1477384,1.28715193);(608.155563,0.9846444047);(637.1583017,1.380108216);(638.1661263,0.8694920569);(739.2083888,2.118395588);(740.2109824,0.9997202887);(752.2162134,1.53346519);(753.224038,1.250145271);(755.2033029,2.804269903);(756.2058978,1.324451706)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.355827639);(59.01275342,0.8586122592);(71.01275342,1.050321233);(72.02057802,1.274940488);(73.02840262,1.267970719);(73.04679982,1.76009551);(89.02331672,0.9258621367);(89.04171392,1.443109289);(101.0233167,1.295710613);(102.0311413,1.396635298);(103.0389659,1.164491428);(131.0522772,3.288201757);(173.0628405,0.8892910018);(174.0706651,1.263261151);(204.0812284,0.9238698576);(205.089053,2.120341342);(233.0839671,1.307851973);(234.0917917,0.9570982868);(536.1344364,1.493062643);(607.1477384,1.261037318);(608.155563,0.8342409172);(709.1978255,1.16825548);(710.2056501,1.096014042);(739.2083888,2.466546703);(740.2109824,1.16402092);(752.2162134,1.88386078);(753.2188258,0.9104082444);(753.224038,1.794272206);(754.2266515,0.867382201);(755.2033029,3.293349283);(756.2058978,1.555443031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8402363209);(59.01275342,2.652801028);(71.01275342,0.9933760744);(72.02057802,1.20581717);(73.02840262,1.199225281);(88.01549212,0.7990086084);(89.04171392,1.36486838);(101.0233167,1.044900591);(102.0311413,1.484309743);(131.0522772,1.066785552);(133.0495292,1.291044549);(145.0679264,0.7382794768);(159.0471913,0.7818914462);(160.0550159,0.8343890017);(161.0628405,1.026579963);(174.0706651,1.025814141);(175.0784897,0.8696693638);(607.1477384,1.089641012);(608.155563,0.8079308905);(608.1739602,0.7771810511);(709.1978255,1.372023584);(710.2056501,1.061804252);(739.2083888,2.477815705);(740.2109824,1.169339025);(740.2162134,0.9067036327);(752.2162134,2.114938467);(753.2188258,1.022080526);(753.224038,2.021964179);(754.2266515,0.9774524365);(755.2033029,3.114794102);(756.2058978,1.471111736)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8386930155);(59.01275342,2.648015246);(71.01275342,0.9915600107);(72.02057802,1.203612727);(73.02840262,1.197032889);(88.01549212,0.7975478821);(89.04171392,1.362373164);(101.0233167,1.042990332);(102.0311413,1.481596168);(131.0522772,1.064835283);(133.0495292,1.288684296);(145.0679264,0.7369297739);(159.0471913,0.7804620131);(160.0550159,0.832863594);(161.0628405,1.024703197);(174.0706651,1.023938775);(175.0784897,0.8680794575);(607.1477384,1.087648959);(608.155563,0.8064538528);(608.1739602,0.7757602294);(709.1978255,1.369515288);(710.2056501,1.059863089);(739.2083888,2.473285828);(740.2109824,1.167201271);(740.2162134,0.9050460213);(752.2162134,2.111071993);(753.2188258,1.020211986);(753.224038,2.018267678);(754.2266515,0.975665484);(755.2033029,3.109099719);(756.2058978,1.468422288)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.272649512);(59.01275342,1.306701178);(71.01275342,0.9861840672);(72.02057802,1.197087097);(73.02840262,1.190542933);(73.04679982,1.652616451);(88.01549212,0.7932238147);(89.02331672,1.287095147);(89.04171392,1.354986782);(101.0233167,1.037335548);(102.0311413,1.473563394);(103.0389659,1.416147285);(131.0522772,1.530555106);(133.0495292,1.281697433);(145.0679264,0.781616423);(161.0628405,1.238955992);(175.0784897,0.792565297);(233.1023643,0.7935697373);(277.1285768,1.507335069);(637.1583017,1.04688128);(638.1661263,0.979180102);(709.1978255,1.156390706);(710.2056501,0.8831580242);(739.2083888,2.319314061);(740.2109824,1.094538403);(752.2162134,1.768824077);(753.2188258,0.854814772);(753.224038,1.68470617);(754.2266515,0.8144160852);(755.2033029,3.092243105);(756.2058978,1.460460939)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.7883065452);(59.01275342,1.295602251);(71.01275342,0.9778075656);(72.02057802,1.186919216);(73.02840262,1.180430637);(73.04679982,1.638579371);(88.01549212,0.7864862889);(89.02331672,1.276162752);(89.04171392,0.9304102564);(101.0233167,1.028524574);(102.0311413,1.461047165);(103.0389659,1.404118739);(131.0522772,0.8333677722);(133.0495292,1.270810885);(145.0679264,1.05848646);(161.0628405,1.115063107);(203.091801,1.908612412);(233.1023643,1.008389493);(277.1285768,1.119745057);(608.1739602,0.7650008202);(681.1845142,0.7928763666);(709.1978255,1.146568494);(710.2056501,0.8756566106);(739.2083888,2.131980478);(740.2109824,1.006131315);(752.2162134,1.676575642);(753.2188258,0.8102341231);(753.224038,1.583096727);(754.2266515,0.7652963237);(755.2033029,3.065978049);(756.2058978,1.448056)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9059751257);(59.01275342,0.8827234574);(72.02057802,0.7252123007);(73.02840262,1.052178001);(73.04679982,1.794255369);(89.04171392,1.298188232);(101.0233167,1.126241287);(102.0311413,1.599856416);(103.0389659,1.537519409);(131.0522772,0.8029940689);(133.0495292,1.391546417);(175.0784897,1.992303837);(203.091801,0.8499833597);(233.1023643,1.104193238);(277.1285768,1.636522522);(608.1739602,0.8376810141);(679.1872622,1.070935547);(680.1950868,1.029633583);(681.1845142,0.8682049237);(695.1821763,0.7957081594);(709.1978255,1.383752896);(710.2056501,0.7920577925);(739.2083888,2.257723922);(740.2109824,1.065472579);(740.2162134,0.8623413634);(752.2162134,1.83586154);(753.2188258,0.8872117833);(753.224038,1.733501503);(754.2266515,0.8380045924);(755.2033029,3.357266468);(756.2058978,1.585631004)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.63753421);(72.02057802,1.347853871);(73.02840262,0.9695641534);(73.04679982,1.530971311);(89.02331672,0.9674550447);(89.04171392,1.10769569);(159.0471913,1.312550052);(160.0550159,1.419798123);(161.0628405,2.0027609);(173.0628405,1.538312662);(174.0706651,1.927431148);(175.0784897,2.589194223);(189.0577546,1.04747213);(190.0655792,1.204231325);(191.0734038,1.550691553);(205.089053,1.696393248);(233.0839671,1.16159891);(234.0917917,0.8898140964);(536.1344364,1.371605021);(577.1371751,1.158229069);(593.1320892,1.088633489);(607.1477384,1.314857271);(608.155563,1.005838413);(637.1583017,1.409814397);(638.1661263,0.888207465);(739.2083888,2.163993058);(740.2109824,1.021238798);(752.2162134,1.566472308);(753.224038,1.277054061);(755.2033029,2.864630495);(756.2058978,1.352959907)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.899628906);(43.01783932,1.85562095);(72.02057802,1.529119586);(73.02840262,1.10206774);(73.04679982,1.73686352);(88.01549212,0.9884235662);(89.02331672,1.09756294);(89.04171392,1.256663806);(131.0522772,1.005404292);(161.0628405,1.200999929);(173.0628405,0.9917371203);(174.0706651,1.116338513);(175.0784897,2.030015205);(190.0655792,0.9768501205);(191.0734038,1.154157521);(205.089053,1.193899793);(536.1344364,1.556064902);(577.1371751,1.677437678);(578.1449997,0.9865601358);(593.1320892,1.574459726);(637.1583017,1.720919031);(638.1661263,1.021388143);(681.1845142,1.021663979);(696.1900009,0.9153442851);(739.2083888,2.265646427);(740.2109824,1.069211394);(740.2162134,1.06474809);(752.2162134,1.695282536);(753.224038,1.35626213);(755.2033029,3.24987945);(756.2058978,1.534912306)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.686904171);(56.99710422,1.413146878);(72.02057802,1.388853042);(73.02840262,0.9994921515);(73.04679982,1.57754057);(88.01549212,0.8977552113);(89.02331672,0.9968832017);(89.04171392,1.141389703);(102.0311413,1.251778004);(103.0389659,1.043711811);(131.0522772,0.9131782906);(159.0471913,1.223015513);(160.0550159,1.34453651);(161.0628405,2.181663776);(173.0628405,0.9007648122);(174.0706651,1.013936486);(175.0784897,1.843801374);(190.0655792,0.8872434008);(191.0734038,1.048286347);(204.0812284,0.9236302423);(205.089053,2.702456689);(233.0839671,1.172203177);(536.1344364,1.338204023);(637.1583017,1.002813265);(709.1978255,0.9634926321);(739.2083888,2.038719954);(740.2109824,0.9621194986);(752.2162134,1.61412144);(753.224038,1.315899636);(755.2033029,2.95176715);(756.2058978,1.394114395)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.018867951);(59.01275342,1.042446622);(71.01275342,0.9909892062);(72.02057802,1.202919852);(73.02840262,1.196343801);(89.02331672,1.293366463);(89.04171392,1.201535003);(101.0233167,1.042389921);(102.0311413,1.480743268);(103.0389659,1.423047401);(129.036628,1.040334001);(131.0522772,1.993315478);(133.0495292,1.287942448);(161.0628405,1.148313055);(174.0706651,0.8552411696);(205.089053,1.141524396);(637.1583017,0.8227118676);(679.1872622,1.032611996);(680.1950868,0.9985931851);(695.1821763,0.9422893889);(696.1900009,0.8347979421);(709.1978255,1.280729173);(739.2083888,2.290799005);(740.2109824,1.081081482);(740.2162134,1.022920096);(752.2162134,2.031591375);(753.2188258,0.9818016052);(753.224038,1.70943171);(754.2266515,0.8263688383);(755.2033029,3.107309925);(756.2058978,1.467576972)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.012968692);(59.01275342,1.036410842);(71.01275342,0.9852513653);(72.02057802,1.195954929);(73.02840262,1.189416955);(89.02331672,1.285877853);(89.04171392,1.1945781);(101.0233167,1.036354469);(102.0311413,1.472169744);(103.0389659,1.414807937);(129.036628,1.034378722);(131.0522772,1.981907762);(133.0495292,1.280485244);(161.0628405,1.141664307);(174.0706651,0.8502893117);(205.089053,1.134914954);(637.1583017,0.8179483548);(679.1872622,1.026633158);(680.1950868,0.9928113171);(695.1821763,0.9368335207);(696.1900009,0.8299644508);(709.1978255,1.273313734);(739.2083888,2.277535248);(740.2109824,1.074822006);(740.2162134,1.016997375);(752.2162134,2.019828434);(753.2188258,0.9761169606);(753.224038,1.917462376);(754.2266515,0.9269344585);(755.2033029,3.089318558);(756.2058978,1.459079681)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.319679996);(59.01275342,0.8358306275);(71.01275342,1.022452971);(72.02057802,1.241112384);(73.02840262,1.234327545);(73.04679982,1.713394746);(89.02331672,0.9012961583);(89.04171392,1.404819148);(101.0233167,1.261331413);(102.0311413,1.359578255);(103.0389659,1.133593879);(131.0522772,3.202374669);(173.0628405,0.8656953684);(174.0706651,1.229742936);(204.0812284,0.8993567405);(205.089053,2.063465662);(233.0839671,1.211670728);(536.1344364,1.800734799);(607.1477384,1.227578108);(608.155563,0.8121059324);(709.1978255,1.137258058);(710.2056501,1.066933409);(739.2083888,2.40110161);(740.2109824,1.133135855);(740.2162134,0.7888784724);(752.2162134,1.833876142);(753.2188258,0.8862523054);(753.224038,1.74666463);(754.2266515,0.8443678757);(755.2033029,3.205966568);(756.2058978,1.51417233)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.655854786);(56.99710422,1.387324522);(72.02057802,1.363065732);(73.02840262,0.9806654132);(73.04679982,1.548249834);(88.01549212,0.8810862825);(89.02331672,0.9783737296);(89.04171392,1.120197129);(102.0311413,1.228535813);(103.0389659,1.024332856);(131.0522772,0.8962229963);(159.0471913,1.200307365);(160.0550159,1.319572039);(161.0628405,2.141156077);(173.0628405,0.8840400032);(174.0706651,0.9951103798);(175.0784897,1.809566881);(190.0655792,0.8707696485);(191.0734038,1.028822455);(204.0812284,0.906480883);(205.089053,2.652279249);(233.0839671,1.094884297);(536.1344364,1.627171647);(637.1583017,0.9841936878);(709.1978255,0.9456031341);(739.2083888,2.000866341);(740.2109824,0.9442554961);(752.2162134,1.584151494);(753.224038,1.291466876);(755.2033029,2.896960677);(756.2058978,1.368229395)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.046265678);(59.01275342,1.188009403);(71.01275342,0.9122322425);(72.02057802,1.098155767);(73.02840262,1.219877432);(73.04679982,2.070504015);(88.01549212,0.8986473226);(89.02331672,1.089146163);(89.04171392,1.697614453);(101.0233167,1.381806293);(102.0311413,1.614999769);(103.0389659,1.582302475);(131.0522772,1.113598615);(160.0550159,0.882344421);(161.0628405,1.431704418);(205.089053,2.123703207);(233.0839671,0.9130244726);(536.1344364,1.531986739);(679.1872622,0.966338076);(695.1821763,0.9998358858);(709.1978255,1.570758847);(710.2056501,1.172509969);(739.2083888,2.701275472);(740.2109824,1.274794902);(740.2162134,1.007767972);(752.2162134,2.216096392);(753.2188258,1.07096684);(753.224038,2.110708077);(754.2266515,1.020352771);(755.2033029,3.874160735);(756.2058978,1.829759251)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.134803028);(59.01275342,2.943250136);(71.01275342,1.103752013);(72.02057802,1.33979785);(73.02840262,1.332473523);(87.00766752,0.8075491393);(88.01549212,0.8877880016);(89.04171392,1.516521548);(101.0233167,1.161001519);(102.0311413,1.649234272);(129.036628,0.9635321103);(131.0522772,2.895401533);(133.0495292,1.434495008);(205.089053,0.8080732897);(608.1739602,0.8635351422);(665.171613,1.040634352);(666.1794376,0.9300858184);(679.1872622,1.199066545);(680.1950868,0.9936067817);(695.1821763,1.136157193);(709.1978255,1.699988237);(710.2056501,1.13542985);(739.2083888,2.529072582);(740.2109824,1.193528341);(740.2162134,0.9889092636);(752.2162134,2.349933375);(753.2188258,1.135645872);(753.224038,2.246628533);(754.2266515,1.086059069);(755.2033029,3.460884905);(756.2058978,1.634569808)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.130226742);(59.01275342,2.931553246);(71.01275342,1.099300946);(72.02057802,1.334394888);(73.02840262,1.327100098);(87.00766752,0.8042925605);(88.01549212,0.884207846);(89.04171392,1.510405918);(101.0233167,1.156319583);(102.0311413,1.642583456);(129.036628,0.9596882418);(131.0522772,2.883909046);(133.0495292,1.428710164);(205.089053,0.8047093269);(608.1739602,0.8600527904);(665.171613,1.036437818);(666.1794376,0.9263350896);(679.1872622,1.194231106);(680.1950868,0.9895998939);(695.1821763,1.131575447);(709.1978255,1.693132746);(710.2056501,1.130851037);(739.2083888,2.518873668);(740.2109824,1.188715236);(740.2162134,0.9849213194);(752.2162134,2.34045687);(753.2188258,1.131066188);(753.224038,2.237568623);(754.2266515,1.081679352);(755.2033029,3.4469283);(756.2058978,1.627978129)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.275990295);(59.01275342,1.310115365);(71.01275342,0.9887607982);(72.02057802,1.200214881);(73.02840262,1.193653619);(88.01549212,0.7952963734);(89.02331672,1.290458108);(89.04171392,1.358527131);(101.0233167,1.040045929);(102.0311413,1.477413564);(103.0389659,1.419847436);(131.0522772,1.061829211);(133.0495292,1.28504629);(160.0550159,0.8305123876);(161.0628405,1.02181042);(174.0706651,1.021048156);(175.0784897,0.8656288353);(536.1344364,0.8698413676);(607.1477384,1.084578484);(608.155563,0.8041772022);(709.1978255,1.365649092);(710.2056501,1.056871055);(739.2083888,2.466303646);(740.2109824,1.163906216);(740.2162134,0.9024910411);(752.2162134,2.105112355);(753.2188258,1.017331888);(753.224038,2.01257003);(754.2266515,0.9729111423);(755.2033029,3.100322609);(756.2058978,1.464276875)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9956498248);(71.01275342,1.620894587);(72.02057802,1.951251727);(73.02840262,2.125382172);(87.00766752,0.8777736125);(88.01549212,0.9235260113);(89.02331672,1.025499552);(89.04171392,1.174154231);(101.0233167,1.018635772);(102.0311413,1.446999853);(103.0389659,1.390618768);(129.036628,1.016890992);(131.0522772,1.948408722);(133.0495292,1.258592609);(161.0628405,1.122145113);(174.0706651,0.8357517968);(205.089053,1.115511155);(536.1344364,0.851935004);(679.1872622,1.009080668);(680.1950868,0.9758370835);(695.1821763,0.9208163473);(696.1900009,0.8157744328);(709.1978255,1.251543712);(739.2083888,2.23859591);(740.2109824,1.056445624);(740.2162134,0.9996096292);(752.2162134,1.985295145);(753.2188258,0.9594281528);(753.224038,1.670476906);(755.2033029,3.036500048);(756.2058978,1.434133593)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.155041594);(56.99710422,1.694141391);(59.01275342,0.9474520863);(71.01275342,1.123436802);(72.02057802,1.363692382);(73.02840262,1.35623743);(89.02331672,0.9903137867);(89.04171392,1.543567846);(102.0311413,1.493858681);(103.0389659,1.245554679);(129.036628,0.9805277137);(131.0522772,2.946209937);(133.0495292,1.46007841);(161.0444433,0.8714482497);(536.1344364,0.898669169);(665.171613,1.059193473);(666.1794376,0.9466733692);(679.1872622,1.220451214);(680.1950868,1.011327193);(695.1821763,1.156419909);(709.1978255,1.730306559);(710.2056501,1.155679595);(739.2083888,2.574177151);(740.2109824,1.21481424);(740.2162134,1.006545897);(752.2162134,2.391843098);(753.2188258,1.155899469);(753.224038,2.286695874);(754.2266515,1.105428314);(755.2033029,3.522607816);(756.2058978,1.66372143)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.339684056);(58.00492882,0.8819579982);(59.01275342,3.465571856);(71.01275342,1.30302699);(72.02057802,1.58168931);(73.02840262,1.573042625);(87.00766752,0.9533466865);(88.01549212,1.048072134);(101.0233167,1.370612508);(102.0311413,1.94699239);(119.03388,0.8582315975);(133.0495292,1.693483401);(608.1739602,1.692767655);(649.1766989,0.9514834542);(665.171613,1.446695516);(666.1794376,1.126205161);(679.1872622,1.811991119);(680.1950868,1.506136002);(695.1821763,1.341282707);(709.1978255,2.357278469);(710.2003968,1.084476472);(710.2056501,1.093447332);(739.2083888,3.175875081);(740.2109824,1.498769527);(740.2162134,1.351430848);(752.2162134,3.211281037);(753.2188258,1.551907);(753.224038,3.078512823);(754.2266515,1.488206315);(755.2033029,2.042862159);(756.2058978,0.9648401781)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.280810159);(58.00492882,0.8431993788);(59.01275342,3.315748036);(71.01275342,1.245764028);(72.02057802,1.512180224);(73.02840262,1.503913528);(87.00766752,0.9114508122);(88.01549212,1.002013445);(101.0233167,1.310379426);(102.0311413,1.861429657);(119.03388,0.820515661);(133.0495292,1.6190614);(608.1739602,1.618377109);(649.1766989,0.9096694617);(665.171613,1.383118882);(666.1794376,1.07671283);(679.1872622,1.732361165);(680.1950868,1.43994719);(695.1821763,1.282338555);(709.1978255,2.25368526);(710.2003968,1.036817954);(710.2056501,1.045394579);(739.2083888,3.036307739);(740.2109824,1.432904443);(740.2162134,1.292040725);(752.2162134,3.070157741);(753.2188258,1.483706731);(753.224038,2.943224173);(754.2266515,1.422805443);(755.2033029,3.906172645);(756.2058978,1.844878419)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.273657522);(59.01275342,1.307731344);(71.01275342,0.9869615472);(72.02057802,1.198030847);(73.02840262,1.191481524);(88.01549212,0.7938491702);(89.02331672,1.288109857);(89.04171392,1.356055016);(101.0233167,1.038153355);(102.0311413,1.47472511);(103.0389659,1.417263736);(131.0522772,1.059896997);(133.0495292,1.282707887);(160.0550159,0.8290011017);(161.0628405,1.019951028);(174.0706651,1.019190152);(175.0784897,0.8640536479);(536.1344364,0.8682585147);(607.1477384,1.082604873);(608.155563,0.8027138385);(709.1978255,1.363164017);(710.2056501,1.054947863);(739.2083888,2.461815706);(740.2109824,1.161788252);(740.2162134,0.9008487754);(752.2162134,2.101281675);(753.2188258,1.015480646);(753.224038,2.00890775);(754.2266515,0.971140733);(755.2033029,3.094680943);(756.2058978,1.461612326)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9900155065);(71.01275342,1.611722049);(72.02057802,1.940209719);(73.02840262,2.113354771);(87.00766752,0.8728063481);(88.01549212,0.9182998371);(89.02331672,1.019696316);(89.04171392,1.167509768);(101.0233167,1.012871378);(102.0311413,1.438811374);(103.0389659,1.382749346);(129.036628,1.011200322);(131.0522772,1.937507762);(133.0495292,1.251470314);(161.0628405,1.115794966);(174.0706651,0.8310223311);(205.089053,1.109198549);(536.1344364,0.8471139587);(679.1872622,1.003370346);(680.1950868,0.9703148843);(695.1821763,0.9156055069);(709.1978255,1.244461306);(739.2083888,2.22592784);(740.2109824,1.050467267);(740.2162134,0.9939529027);(752.2162134,1.974060488);(753.2188258,0.9539988107);(753.224038,1.874013976);(754.2266515,0.9059307508);(755.2033029,3.01931669);(756.2058978,1.426017923)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.155041594);(56.99710422,1.694141391);(59.01275342,0.9474520863);(71.01275342,1.123436802);(72.02057802,1.363692382);(73.02840262,1.35623743);(89.02331672,0.9903137867);(89.04171392,1.543567846);(102.0311413,1.493858681);(103.0389659,1.245554679);(129.036628,0.9805277137);(131.0522772,2.946209937);(133.0495292,1.46007841);(161.0444433,0.8714482497);(536.1344364,0.898669169);(665.171613,1.059193473);(666.1794376,0.9466733692);(679.1872622,1.220451214);(680.1950868,1.011327193);(695.1821763,1.156419909);(709.1978255,1.730306559);(710.2056501,1.155679595);(739.2083888,2.574177151);(740.2109824,1.21481424);(740.2162134,1.006545897);(752.2162134,2.391843098);(753.2188258,1.155899469);(753.224038,2.286695874);(754.2266515,1.105428314);(755.2033029,3.522607816);(756.2058978,1.66372143)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.240587752);(59.01275342,1.273930902);(71.01275342,0.961451922);(72.02057802,1.167065793);(73.02840262,1.160685747);(73.04679982,1.611171094);(88.01549212,0.7733308482);(89.02331672,1.254816565);(89.04171392,1.32100557);(101.0233167,1.011320594);(102.0311413,1.436608443);(103.0389659,1.380632251);(131.0522772,1.492572693);(133.0495292,1.249554217);(145.0679264,0.762014554);(161.0628405,1.207884673);(175.0784897,0.7726888452);(233.1023643,0.7733151518);(277.1285768,1.469533171);(464.0949126,1.186304697);(637.1583017,1.020626932);(638.1661263,0.9546236066);(709.1978255,1.127390011);(739.2083888,2.261148842);(740.2109824,1.067088879);(752.2162134,1.724464393);(753.2188258,0.8333771887);(753.224038,1.642456048);(754.2266515,0.7939916456);(755.2033029,3.014693884);(756.2058978,1.42383458)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.079071164);(59.01275342,0.865277902);(73.02840262,1.031383459);(73.04679982,1.758794907);(89.04171392,1.272531709);(101.0233167,1.103983008);(102.0311413,1.568237925);(103.0389659,1.507132905);(131.0522772,0.7871242317);(133.0495292,1.364044825);(161.0444433,0.8141305751);(175.0784897,1.952929278);(203.091801,0.8331848576);(233.1023643,1.082370702);(277.1285768,1.604179386);(464.0949126,1.295000057);(679.1872622,1.049770294);(680.1950868,1.009284594);(681.1845142,0.8510463029);(695.1821763,0.7799823161);(709.1978255,1.35640533);(710.2056501,0.7764040926);(739.2083888,2.213103778);(740.2109824,1.044415293);(740.2162134,0.845298626);(752.2162134,1.799578802);(753.2188258,0.8696775236);(753.224038,1.69924174);(754.2266515,0.8214428307);(755.2033029,3.290915701);(756.2058978,1.554293655)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.7703016872);(59.01275342,1.2660108);(71.01275342,0.9554745196);(72.02057802,1.159810077);(73.02840262,1.153469697);(73.04679982,1.60115435);(88.01549212,0.7685230055);(89.02331672,1.247015297);(89.04171392,0.9091597611);(101.0233167,1.005033155);(102.0311413,1.427676965);(103.0389659,1.37204878);(131.0522772,0.8143337194);(133.0495292,1.241785666);(145.0679264,1.034310714);(161.0628405,1.089595155);(203.091801,1.865349665);(233.1023643,0.9853579581);(277.1285768,1.09417017);(464.0949126,1.458144562);(681.1845142,0.7747671342);(709.1978255,1.120380962);(710.2056501,0.8556566841);(739.2083888,2.083286215);(740.2109824,0.9831513569);(752.2162134,1.638282789);(753.2188258,0.791728441);(753.224038,1.546938925);(754.2266515,0.7478170173);(755.2033029,2.995951357);(756.2058978,1.414982518)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9933273352);(59.01275342,0.8298279858);(71.01275342,0.9661474448);(72.02057802,1.172765489);(73.02840262,1.166354285);(73.04679982,1.619039705);(89.02331672,0.9874588966);(89.04171392,1.233862125);(101.0233167,1.016259665);(102.0311413,1.443624527);(103.0389659,1.38737496);(115.0573631,0.8905165567);(133.0495292,1.255656769);(161.0444433,0.7494391305);(161.0628405,0.7561471074);(174.0706651,0.7675453518);(175.0784897,0.839692037);(205.089053,0.8525005544);(608.1739602,1.43893417);(751.226786,0.8116782811);(781.2373493,1.202420392);(811.2479126,1.441052288);(812.2502852,0.8031554173);(812.2557372,0.7873924801);(824.2557372,1.99931372);(825.2581301,1.136976679);(825.2635618,1.847368449);(826.2659558,1.050845061);(827.2428267,4.057459347);(828.2452005,2.262903676);(829.2447774,1.156428071)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9947029262);(59.01275342,0.8309771576);(71.01275342,0.9674853962);(72.02057802,1.174389572);(73.02840262,1.167969489);(73.04679982,1.621281802);(89.02331672,0.9888263607);(89.04171392,1.235570816);(101.0233167,1.017667013);(102.0311413,1.445623704);(103.0389659,1.38929624);(115.0573631,0.8917497721);(133.0495292,1.257395642);(161.0444433,0.7504769773);(161.0628405,0.7571942437);(174.0706651,0.7686082728);(175.0784897,0.8408548689);(205.089053,0.853681124);(608.1739602,1.440926852);(751.226786,0.8128023187);(781.2373493,1.204085542);(811.2479126,1.443047903);(812.2502852,0.8042676522);(812.2557372,0.7884828859);(824.2557372,2.002082432);(825.2581301,1.1385512);(825.2635618,1.849926743);(826.2659558,1.052300304);(827.2428267,4.063078245);(828.2452005,2.266037416);(829.2447774,1.158029529)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.036465154);(73.04679982,2.0222001);(89.02331672,1.233348061);(89.04171392,1.541108661);(115.0573631,1.11226591);(131.0522772,0.813804509);(160.0550159,0.7792480594);(161.0628405,0.9444368486);(174.0706651,0.9586733932);(175.0784897,1.048785472);(191.0734038,0.9195559191);(205.089053,1.064783465);(233.0839671,0.9025937013);(234.0917917,0.8837711489);(607.1661356,0.9046045811);(608.1739602,1.855921843);(649.1766989,0.8462271161);(665.171613,1.010238398);(679.1872622,0.9437938492);(695.1821763,0.9626454561);(739.2083888,1.167909844);(781.2373493,1.054701427);(811.2479126,0.9737212696);(812.2557372,0.8494556345);(824.2557372,2.338824247);(825.2581301,1.330050707);(825.2635618,2.307385454);(826.2659558,1.312518144);(827.2428267,5.067815617);(828.2452005,2.826393959);(829.2447774,1.444392595)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.320721025);(59.01275342,0.8788784616);(73.04679982,1.714739861);(89.02331672,1.045826811);(89.04171392,1.306794739);(115.0573631,0.943154286);(161.0628405,0.8008423649);(173.0628405,1.316120602);(174.0706651,1.869583773);(175.0784897,1.785153563);(190.0655792,0.8647341134);(191.0734038,1.377115393);(205.089053,1.624216989);(233.0839671,1.420326545);(234.0917917,1.057202284);(607.1661356,0.8010625646);(608.1739602,2.052746268);(609.1764354,0.8486134563);(679.1872622,1.397761644);(680.1950868,1.069459764);(709.1978255,0.9722883182);(781.2373493,0.8825893512);(811.2479126,1.578338053);(812.2502852,0.879670202);(824.2557372,1.811007688);(825.2581301,1.02989015);(825.2635618,1.657662462);(826.2659558,0.9429339406);(827.2428267,4.29729256);(828.2452005,2.396662122);(829.2447774,1.224783619)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.940005564);(59.01275342,0.785282853);(71.01275342,1.530307035);(72.02057802,1.842201379);(73.02840262,2.006600129);(73.04679982,1.532129719);(89.02331672,0.934452143);(89.04171392,1.167628456);(115.0573631,0.842713664);(159.0471913,1.037162908);(160.0550159,1.243317513);(161.0628405,1.774988523);(173.0628405,1.377610512);(174.0706651,1.515387366);(175.0784897,2.490020892);(204.0812284,0.8342181971);(205.089053,1.859906518);(233.0839671,1.269069764);(234.0917917,0.944616192);(608.1739602,1.834140347);(649.1766989,0.9261731837);(665.171613,0.86743799);(709.1978255,0.9639860579);(811.2479126,1.261102551);(824.2557372,1.553670022);(825.2581301,0.8835464715);(825.2635618,1.40824298);(826.2659558,0.8010557837);(827.2428267,3.839655094);(828.2452005,2.141431098);(829.2447774,1.094351059)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.026998729);(59.01275342,0.8579571473);(71.01275342,0.9988975063);(72.02057802,1.212519402);(73.02840262,1.205890874);(73.04679982,1.673921235);(89.02331672,1.020931365);(89.04171392,1.275687066);(101.0233167,1.232272622);(102.0311413,1.328256035);(103.0389659,1.107477929);(115.0573631,0.920702914);(161.0628405,0.7817786654);(174.0706651,0.7935632827);(175.0784897,0.868155566);(191.0734038,0.7611829211);(204.0812284,0.7579934983);(205.089053,2.598328954);(233.0839671,1.291044376);(234.0917917,0.8598777022);(608.1739602,1.849168192);(609.1764354,0.7644534715);(781.2373493,1.00338933);(811.2479126,1.359717938);(824.2557372,1.767897448);(825.2581301,1.005374069);(825.2635618,1.618202538);(826.2659558,0.9204878138);(827.2428267,4.194997405);(828.2452005,2.339610637);(829.2447774,1.195628185)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.015403474);(71.01275342,0.9876195258);(72.02057802,1.198829539);(73.02840262,1.19227585);(73.04679982,1.655021947);(87.00766752,0.7225819646);(88.01549212,0.7943784064);(89.02331672,1.288968603);(89.04171392,1.261284013);(101.0233167,1.038845462);(102.0311413,1.475708267);(103.0389659,1.418208584);(115.0573631,0.910307784);(133.0495292,1.283563032);(161.0444433,0.7660949916);(161.0628405,0.8961980441);(174.0706651,0.8298932952);(175.0784897,0.7214910914);(277.1285768,1.319680418);(536.1344364,1.325058924);(781.2373493,0.9998349289);(811.2479126,1.34436614);(812.2502852,0.7492684041);(812.2557372,0.6803848168);(824.2557372,1.747937129);(825.2581301,0.9940229653);(825.2635618,1.599932339);(826.2659558,0.9100951124);(827.2428267,4.147634089);(828.2452005,2.313195432);(829.2447774,1.182129031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9212568367);(59.01275342,0.9425765889);(71.01275342,0.8960489732);(72.02057802,1.087675921);(73.02840262,1.08172988);(73.04679982,1.501570876);(88.01549212,0.720724871);(89.02331672,1.169457431);(89.04171392,1.144339713);(101.0233167,0.9425253195);(102.0311413,1.338882882);(103.0389659,1.286714481);(115.0573631,0.8259054563);(133.0495292,1.164553055);(144.0601018,0.8436820904);(145.0679264,0.9132067804);(159.0471913,1.194995181);(160.0550159,1.24597164);(161.0628405,1.655561999);(247.1180135,1.104179375);(536.1344364,1.500616003);(709.1978255,0.9203809912);(781.2373493,0.7235985527);(811.2479126,1.205862863);(824.2557372,1.522681551);(825.2581301,0.8659238397);(825.2635618,1.3801551);(826.2659558,0.7850784565);(827.2428267,3.76307188);(828.2452005,2.098719534);(829.2447774,1.072523859)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9506452092);(59.01275342,0.7558653314);(71.01275342,0.9246332072);(72.02057802,1.122373113);(73.02840262,1.116237391);(73.04679982,1.549471442);(88.01549212,0.743716213);(89.02331672,1.206763477);(89.04171392,1.180844497);(101.0233167,0.9725921631);(102.0311413,1.381593652);(103.0389659,1.327761063);(115.0573631,1.369891235);(131.0522772,0.8557461625);(133.0495292,1.201702651);(161.0444433,0.7172365983);(161.0628405,0.8993857885);(247.1180135,0.7149654648);(277.1285768,0.7255055403);(536.1344364,1.548486109);(709.1978255,0.7886566645);(781.2373493,0.9188617443);(811.2479126,1.265288875);(812.2502852,0.7051955176);(824.2557372,1.636460875);(825.2581301,0.9306282616);(825.2635618,1.497895223);(826.2659558,0.8520529826);(827.2428267,3.883115015);(828.2452005,2.165669324);(829.2447774,1.106737695)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.049711256);(59.01275342,0.8769312452);(71.01275342,1.020988562);(72.02057802,1.2393348);(73.02840262,1.232559678);(73.04679982,1.710940735);(89.02331672,1.043509709);(89.04171392,1.303899444);(101.0233167,1.073945286);(102.0311413,1.525568523);(103.0389659,1.466126079);(115.0573631,0.941064662);(133.0495292,1.326931211);(161.0444433,0.7919793031);(161.0628405,0.7990680428);(174.0706651,0.8111132821);(175.0784897,0.8873552063);(205.089053,0.9008907695);(608.1739602,1.229690396);(751.226786,0.8577513146);(781.2373493,1.270672995);(811.2479126,1.522850276);(812.2502852,0.8487446702);(812.2557372,0.8320869865);(824.2557372,2.112800122);(825.2581301,1.201514521);(825.2635618,2.053055623);(826.2659558,1.167846816);(827.2428267,2.858514406);(828.2452005,1.594234767);(829.2447774,0.8147133507)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.016149068);(59.01275342,0.8488933147);(71.01275342,0.9883447184);(72.02057802,1.19970982);(73.02840262,1.193151318);(73.04679982,1.656237202);(89.02331672,1.010145802);(89.04171392,1.262210153);(101.0233167,1.039608268);(102.0311413,1.476791855);(103.0389659,1.419249951);(115.0573631,0.9109762078);(133.0495292,1.28450553);(161.0444433,0.7666575224);(161.0628405,0.7735196154);(174.0706651,0.7851797349);(175.0784897,0.8589839928);(205.089053,0.8720867865);(608.1739602,1.190373774);(751.226786,0.8303266199);(781.2373493,1.230046046);(811.2479126,1.474160518);(812.2502852,0.8216079429);(812.2557372,0.8054828517);(824.2557372,2.045248027);(825.2581301,1.163098761);(825.2635618,1.987413726);(826.2659558,1.130507506);(827.2428267,4.150679627);(828.2452005,2.314893972);(829.2447774,1.182997049)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.067789863);(73.04679982,2.083316318);(89.02331672,1.27062309);(89.04171392,1.587685028);(115.0573631,1.145881518);(131.0522772,0.8383998266);(160.0550159,0.80279899);(161.0628405,0.9729802199);(174.0706651,0.9876470304);(175.0784897,1.080482534);(191.0734038,0.9473473231);(205.089053,1.096964028);(233.0839671,0.9298724624);(234.0917917,0.9104810428);(607.1661356,0.8448419029);(608.1739602,1.659880865);(649.1766989,0.8718023304);(665.171613,1.040770466);(679.1872622,0.9723177874);(695.1821763,0.9917391395);(739.2083888,1.203207158);(781.2373493,1.086577285);(811.2479126,1.003149693);(812.2557372,0.8751284231);(824.2557372,2.409509681);(825.2581301,1.370248345);(825.2635618,2.377120725);(826.2659558,1.352185902);(827.2428267,5.220978364);(828.2452005,2.911815035);(829.2447774,1.488045947)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.359265947);(59.01275342,0.9044016565);(73.04679982,1.764537008);(89.02331672,1.076198293);(89.04171392,1.344744897);(115.0573631,0.9705440921);(161.0628405,0.8240993414);(173.0628405,1.354341589);(174.0706651,1.923877686);(175.0784897,1.836995568);(190.0655792,0.8898465474);(191.0734038,1.417107708);(204.0812284,0.7853025426);(205.089053,1.671385293);(233.0839671,1.348477463);(234.0917917,0.9337457585);(608.1739602,1.812324509);(609.1764354,0.7492221467);(679.1872622,1.43835354);(680.1950868,1.100517562);(709.1978255,1.000524195);(781.2373493,0.9082203127);(811.2479126,1.624174003);(812.2502852,0.9052163895);(824.2557372,1.863600514);(825.2581301,1.059798821);(825.2635618,1.809786061);(826.2659558,1.029466939);(827.2428267,4.422088696);(828.2452005,2.46626273);(829.2447774,1.260352122)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9627613011);(59.01275342,0.8042930492);(71.01275342,1.567352841);(72.02057802,1.886797551);(73.02840262,2.055176081);(73.04679982,1.569219649);(89.02331672,0.9570734423);(89.04171392,1.195894508);(115.0573631,0.8631141502);(159.0471913,1.062270639);(160.0550159,1.273415852);(161.0628405,1.817957601);(173.0628405,1.410959828);(174.0706651,1.552071997);(175.0784897,2.550299536);(204.0812284,0.8544130243);(205.089053,1.904931298);(233.0839671,1.199213914);(234.0917917,0.8303890399);(608.1739602,1.611717532);(649.1766989,0.9485940653);(665.171613,0.8884370048);(709.1978255,0.9873223168);(811.2479126,1.291631432);(824.2557372,1.591281402);(825.2581301,0.9049354419);(825.2635618,1.44233385);(826.2659558,0.8204478123);(827.2428267,3.932605801);(828.2452005,2.19327105);(829.2447774,1.120843205)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.053999706);(59.01275342,0.8805138264);(71.01275342,1.025159669);(72.02057802,1.244397931);(73.02840262,1.23759513);(73.04679982,1.717930547);(89.02331672,1.047772823);(89.04171392,1.309226345);(101.0233167,1.264670485);(102.0311413,1.363177412);(103.0389659,1.136594796);(115.0573631,0.9449092514);(161.0628405,0.8023325247);(174.0706651,0.8144269731);(175.0784897,0.8909803732);(191.0734038,0.7811952946);(204.0812284,0.7779220182);(205.089053,2.666642007);(233.0839671,1.214878335);(234.0917917,0.7323982789);(608.1739602,1.605674896);(781.2373493,1.029769589);(811.2479126,1.395466484);(812.2502852,0.7777486464);(824.2557372,1.814377503);(825.2581301,1.031806508);(825.2635618,1.761984443);(826.2659558,1.002275778);(827.2428267,4.305288706);(828.2452005,2.401121689);(829.2447774,1.227062624)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.035803375);(71.01275342,1.007461235);(72.02057802,1.222914551);(73.02840262,1.216229195);(73.04679982,1.688272064);(87.00766752,0.7370989532);(88.01549212,0.810337817);(89.02331672,1.314864547);(89.04171392,1.286623762);(101.0233167,1.059716323);(102.0311413,1.505355893);(103.0389659,1.446701017);(115.0573631,0.9285962667);(131.0522772,1.231164877);(133.0495292,1.309350376);(161.0444433,0.7814861761);(174.0706651,0.8465662155);(175.0784897,0.7359861639);(277.1285768,1.346193376);(536.1344364,1.103140336);(781.2373493,1.019922051);(811.2479126,1.371375046);(812.2502852,0.764321535);(812.2557372,0.6940540462);(824.2557372,1.783053953);(825.2581301,1.013993323);(825.2635618,1.731565411);(826.2659558,0.9849724133);(827.2428267,4.230961877);(828.2452005,2.359668542);(829.2447774,1.205878522)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9377475947);(59.01275342,0.9594489765);(71.01275342,0.9120885033);(72.02057802,1.107145628);(73.02840262,1.101093151);(73.04679982,1.528449419);(88.01549212,0.7336260501);(89.02331672,1.190391049);(89.04171392,1.164823718);(101.0233167,0.9593967894);(102.0311413,1.362849264);(103.0389659,1.309747034);(115.0573631,0.8406893976);(133.0495292,1.185398885);(144.0601018,0.8587842385);(145.0679264,0.9295534402);(159.0471913,1.216385933);(160.0550159,1.268274885);(161.0628405,1.685197027);(247.1180135,1.123944499);(536.1344364,1.235242418);(709.1978255,0.9368560713);(781.2373493,0.7365511715);(811.2479126,1.227448149);(824.2557372,1.549937981);(825.2581301,0.8814241214);(825.2635618,1.404860267);(826.2659558,0.799131583);(827.2428267,3.830431932);(828.2452005,2.136287208);(829.2447774,1.091722339)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9740498859);(59.01275342,0.7744745703);(71.01275342,0.9473974741);(72.02057802,1.150005693);(73.02840262,1.143718911);(73.04679982,1.58761909);(88.01549212,0.7620263432);(89.02331672,1.23647373);(89.04171392,1.20991663);(101.0233167,0.996537169);(102.0311413,1.415608185);(103.0389659,1.36045025);(115.0573631,1.403617657);(131.0522772,0.8768144455);(133.0495292,1.231288307);(161.0444433,0.7348948062);(161.0628405,0.9215284696);(247.1180135,0.7325677579);(277.1285768,0.7433673277);(536.1344364,1.283061394);(709.1978255,0.8080732187);(781.2373493,0.941483919);(811.2479126,1.29644001);(812.2502852,0.7225572768);(824.2557372,1.676750183);(825.2581301,0.9535401255);(825.2635618,1.534773075);(826.2659558,0.8730303403);(827.2428267,3.978716456);(828.2452005,2.218987628);(829.2447774,1.133985335)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.067789863);(73.04679982,2.083316318);(89.02331672,1.27062309);(89.04171392,1.587685028);(115.0573631,1.145881518);(131.0522772,0.8383998266);(160.0550159,0.80279899);(161.0628405,0.9729802199);(174.0706651,0.9876470304);(175.0784897,1.080482534);(191.0734038,0.9473473231);(205.089053,1.096964028);(233.0839671,0.9298724624);(234.0917917,0.9104810428);(607.1661356,0.8448419029);(608.1739602,1.659880865);(649.1766989,0.8718023304);(665.171613,1.040770466);(679.1872622,0.9723177874);(695.1821763,0.9917391395);(739.2083888,1.203207158);(781.2373493,1.086577285);(811.2479126,1.003149693);(812.2557372,0.8751284231);(824.2557372,2.409509681);(825.2581301,1.370248345);(825.2635618,2.377120725);(826.2659558,1.352185902);(827.2428267,5.220978364);(828.2452005,2.911815035);(829.2447774,1.488045947)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.360768669);(59.01275342,0.9053965728);(73.04679982,1.766478144);(89.02331672,1.0773822);(89.04171392,1.346224227);(115.0573631,0.9716117706);(161.0628405,0.8250059185);(173.0628405,1.355831476);(174.0706651,1.92599411);(175.0784897,1.839016415);(190.0655792,0.8908254518);(191.0734038,1.418666643);(204.0812284,0.7861664401);(205.089053,1.673223954);(233.0839671,1.349960899);(234.0917917,0.9347729558);(608.1739602,1.814318216);(609.1764354,0.7500463528);(679.1872622,1.439935847);(680.1950868,1.101728222);(709.1978255,1.001624854);(781.2373493,0.9092194299);(811.2479126,1.625960729);(812.2502852,0.9062122021);(824.2557372,1.865650628);(825.2581301,1.060964687);(825.2635618,1.811776974);(826.2659558,1.030599438);(827.2428267,4.426953357);(828.2452005,2.468975822);(829.2447774,1.261738613)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9635952193);(59.01275342,0.8049897064);(71.01275342,1.568710441);(72.02057802,1.888431845);(73.02840262,2.05695622);(73.04679982,1.570578866);(89.02331672,0.9579024338);(89.04171392,1.19693036);(115.0573631,0.8638617567);(159.0471913,1.063190749);(160.0550159,1.274518851);(161.0628405,1.819532267);(173.0628405,1.412181964);(174.0706651,1.55341636);(175.0784897,2.552508537);(204.0812284,0.8551530941);(205.089053,1.906581298);(233.0839671,1.200252641);(234.0917917,0.8311083008);(608.1739602,1.613113559);(649.1766989,0.9494157122);(665.171613,0.8892065453);(709.1978255,0.9881775091);(811.2479126,1.292750209);(824.2557372,1.592659728);(825.2581301,0.9057192728);(825.2635618,1.443583161);(826.2659558,0.8211584623);(827.2428267,3.936012119);(828.2452005,2.195170803);(829.2447774,1.12181405)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.055135029);(59.01275342,0.8814622778);(71.01275342,1.026263927);(72.02057802,1.245738342);(73.02840262,1.238928214);(73.04679982,1.719781027);(89.02331672,1.048901439);(89.04171392,1.310636587);(101.0233167,1.266032733);(102.0311413,1.364645768);(103.0389659,1.137819087);(115.0573631,0.9459270667);(161.0628405,0.8031967625);(174.0706651,0.8153042386);(175.0784897,0.8919400987);(191.0734038,0.7820367643);(204.0812284,0.7787599621);(205.089053,2.669514399);(233.0839671,1.216186949);(234.0917917,0.7331871866);(608.1739602,1.60740446);(781.2373493,1.030878812);(811.2479126,1.39696962);(812.2502852,0.7785864036);(824.2557372,1.816331872);(825.2581301,1.032917926);(825.2635618,1.763882377);(826.2659558,1.003355386);(827.2428267,4.309926177);(828.2452005,2.403708073);(829.2447774,1.228384363)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.038877148);(71.01275342,1.010450902);(72.02057802,1.226543581);(73.02840262,1.219838386);(73.04679982,1.693282055);(87.00766752,0.7392863132);(88.01549212,0.8127425152);(89.02331672,1.318766442);(89.04171392,1.290441851);(101.0233167,1.062861058);(102.0311413,1.509823075);(103.0389659,1.450994139);(115.0573631,0.9313518998);(131.0522772,1.234782104);(133.0495292,1.313235907);(161.0444433,0.7838052563);(174.0706651,0.8490784224);(175.0784897,0.7381702216);(277.1285768,1.350188239);(536.1344364,1.106413933);(781.2373493,1.022948696);(811.2479126,1.375444636);(812.2502852,0.7665896787);(812.2557372,0.6961136693);(824.2557372,1.788345211);(825.2581301,1.017002374);(825.2635618,1.736703875);(826.2659558,0.9878953441);(827.2428267,4.243517364);(828.2452005,2.366670919);(829.2447774,1.209456997)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9385454014);(59.01275342,0.960265246);(71.01275342,0.91286448);(72.02057802,1.108087553);(73.02840262,1.102029927);(73.04679982,1.529749777);(88.01549212,0.7342501965);(89.02331672,1.191403797);(89.04171392,1.165814714);(101.0233167,0.9602130145);(102.0311413,1.364008734);(103.0389659,1.310861327);(115.0573631,0.8414046302);(133.0495292,1.186407385);(144.0601018,0.8595148656);(145.0679264,0.9303442755);(159.0471913,1.217420796);(160.0550159,1.269353894);(161.0628405,1.68663074);(247.1180135,1.124900716);(536.1344364,1.236293324);(709.1978255,0.9376531195);(781.2373493,0.7371778065);(811.2479126,1.228492424);(824.2557372,1.551256621);(825.2581301,0.8821740098);(825.2635618,1.406055479);(826.2659558,0.7998114594);(827.2428267,3.833690745);(828.2452005,2.138104695);(829.2447774,1.092651143)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9725947941);(59.01275342,0.7733176155);(71.01275342,0.9459821972);(72.02057802,1.148287749);(73.02840262,1.142010358);(73.04679982,1.585247413);(88.01549212,0.7608879844);(89.02331672,1.234626614);(89.04171392,1.208109187);(101.0233167,0.9950484844);(102.0311413,1.413493468);(103.0389659,1.358417931);(115.0573631,1.401520852);(131.0522772,0.8755046096);(133.0495292,1.229448938);(161.0444433,0.733796978);(161.0628405,0.9201518373);(247.1180135,0.731473406);(277.1285768,0.7422568428);(536.1344364,1.281144683);(709.1978255,0.8068660724);(781.2373493,0.9400774761);(811.2479126,1.294503313);(812.2502852,0.7214778791);(824.2557372,1.674245357);(825.2581301,0.9521156723);(825.2635618,1.625898838);(826.2659558,0.9248657269);(827.2428267,3.97277282);(828.2452005,2.215672777);(829.2447774,1.132291322)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9495569359);(73.04679982,1.852637423);(89.02331672,1.129931094);(89.04171392,1.411885786);(115.0573631,1.019001754);(131.0522772,0.7455665184);(161.0628405,0.8652452589);(174.0706651,0.8782880608);(175.0784897,0.9608441887);(191.0734038,0.8424506101);(205.089053,0.9755007401);(217.1074502,0.7640281193);(233.0839671,0.8269106843);(233.1023643,0.7936855909);(234.0917917,0.8096664141);(246.1101889,0.8081112142);(247.1180135,0.9020696592);(536.1344364,0.9725796117);(679.1872622,0.8935266948);(680.1950868,0.7535095019);(709.1978255,1.293056233);(710.2056501,0.8497443345);(739.2083888,1.400725141);(811.2479126,0.7559568304);(824.2557372,1.811581454);(825.2581301,1.030216441);(825.2635618,1.79096992);(826.2659558,1.018763689);(827.2428267,4.642876272);(828.2452005,2.58939915);(829.2447774,1.32327942)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9248334816);(73.04679982,1.804400614);(89.02331672,1.100511269);(89.04171392,1.375124754);(115.0573631,0.9924701766);(159.0471913,1.091497891);(160.0550159,1.280879793);(161.0628405,1.819803936);(174.0706651,0.8554202222);(175.0784897,0.93582685);(191.0734038,0.8205158652);(205.089053,0.9501017913);(233.0839671,0.8053805498);(234.0917917,0.7885852658);(247.1180135,1.269806304);(536.1344364,0.9472567199);(577.1371751,0.8197797782);(679.1872622,1.059079157);(680.1950868,1.051106388);(695.1821763,0.8217630468);(696.1900009,0.7710036654);(709.1978255,1.446976622);(739.2083888,1.188030722);(753.224038,0.8501877919);(824.2557372,1.688480285);(825.2581301,0.9602108405);(825.2635618,1.658498277);(826.2659558,0.9434093798);(827.2428267,4.521990483);(828.2452005,2.521979399);(829.2447774,1.288825416)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.052387406);(73.04679982,2.053265283);(89.02331672,1.252294842);(89.04171392,1.564783283);(115.0573631,1.129352619);(131.0522772,0.8263062323);(160.0550159,0.791218924);(161.0628405,0.9589453552);(174.0706651,0.9734006027);(175.0784897,1.06489699);(191.0734038,0.9336822031);(205.089053,1.081140745);(233.0839671,0.9164594105);(234.0917917,0.8973477047);(277.1285768,1.346196786);(536.1344364,0.9801265879);(665.171613,0.8446333939);(679.1872622,1.259493615);(680.1950868,1.064402889);(695.1821763,0.9774336846);(709.1978255,1.031934375);(739.2083888,1.185851358);(753.224038,0.8190373788);(811.2479126,0.82899514);(824.2557372,2.007763236);(825.2581301,1.141781779);(825.2635618,1.984919615);(826.2659558,1.129088772);(827.2428267,5.145667764);(828.2452005,2.869813226);(829.2447774,1.466581458)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.02218991);(73.04679982,1.994348322);(88.01549212,0.7289556101);(89.02331672,1.216361148);(89.04171392,1.519882959);(115.0573631,1.096946662);(131.0522772,0.8025959729);(160.0550159,0.7685154695);(161.0628405,0.9314291122);(174.0706651,0.9454695768);(175.0784897,1.034340541);(191.0734038,0.9068908679);(205.089053,1.050118194);(277.1285768,1.307568643);(608.1739602,1.433381605);(665.171613,0.8203972498);(679.1872622,1.223353357);(680.1950868,1.033860618);(695.1821763,0.9493869324);(709.1978255,1.002323765);(739.2083888,1.151824212);(753.224038,0.7955356939);(781.2373493,0.7638516857);(811.2479126,0.8052077244);(824.2557372,1.950151922);(825.2581301,1.109019177);(825.2635618,1.927963783);(826.2659558,1.096690387);(827.2428267,4.998016551);(828.2452005,2.787466012);(829.2447774,1.424498964)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9029160542);(73.04679982,1.761638517);(89.02331672,1.074430492);(89.04171392,1.342535971);(115.0573631,0.9689498419);(159.0471913,1.06563072);(160.0550159,1.250524502);(161.0628405,1.776676799);(174.0706651,0.8351478046);(175.0784897,0.9136488933);(191.0734038,0.8010706383);(205.089053,0.9275855358);(247.1180135,1.239713441);(577.1371751,0.8003519957);(593.1320892,0.7482217682);(608.1739602,1.266127996);(679.1872622,1.033980271);(680.1950868,1.026196447);(695.1821763,0.8022882632);(696.1900009,0.7527318174);(709.1978255,1.412685038);(710.2056501,0.744160074);(739.2083888,1.15987584);(753.224038,0.8300393765);(824.2557372,1.648465358);(825.2581301,0.9374550129);(825.2635618,1.619193887);(826.2659558,0.9210517263);(827.2428267,4.414824815);(828.2452005,2.462211559);(829.2447774,1.258281823)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9233349044);(73.04679982,1.801476808);(89.02331672,1.098728027);(89.04171392,1.372896536);(115.0573631,0.9908620025);(131.0522772,0.7249776859);(160.0550159,0.6941930754);(161.0628405,0.8413514958);(174.0706651,0.8540341206);(175.0784897,0.9343104595);(191.0734038,0.8191863217);(205.089053,0.94856227);(217.1074502,0.7429294693);(233.1023643,0.7717679493);(246.1101889,0.7857952088);(247.1180135,0.8771589897);(608.1739602,1.294760644);(679.1872622,0.8688519394);(680.1950868,0.7327013237);(709.1978255,1.257348462);(710.2056501,0.8262786297);(739.2083888,1.362044091);(753.224038,0.7186001997);(811.2479126,0.7350810692);(824.2557372,1.7615546);(825.2581301,1.001766996);(825.2635618,1.741512255);(826.2659558,0.9906305114);(827.2428267,4.514663162);(828.2452005,2.517892847);(829.2447774,1.286737035)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8590568476);(59.01275342,0.9152185888);(73.04679982,1.785641433);(89.02331672,1.089069968);(89.04171392,1.360828475);(115.0573631,0.982152109);(131.0522772,0.7186049736);(160.0550159,0.6880909665);(161.0628405,0.8339558323);(174.0706651,0.846526974);(175.0784897,0.9260976663);(191.0734038,0.8119854949);(203.091801,2.014790939);(205.089053,0.9402242004);(233.1023643,1.098892181);(608.1739602,1.283379415);(679.1872622,0.7517155429);(680.1950868,0.6932647842);(709.1978255,0.7445028825);(739.2083888,0.7894328954);(753.224038,0.9628805802);(781.2373493,0.7206590859);(811.2479126,1.344887365);(812.2502852,0.7495589034);(824.2557372,1.491589402);(825.2581301,0.8482422483);(825.2635618,1.435222063);(826.2659558,0.8164023895);(827.2428267,4.474978287);(828.2452005,2.495760018);(829.2447774,1.275426336)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.2795185301);(43.01838972,1.500523763);(45.03403978,0.5327812195);(47.04968984,0.291698131);(55.01838972,0.3183415392);(73.0289544,1.482516942);(75.04460446,0.4269046283);(85.0289544,0.7300854315);(103.0395191,1.987650273);(105.0551691,0.5571485592);(133.0500838,0.8245710735);(135.0657338,0.3589316545);(145.0500838,0.932333071);(147.0657338,0.3452261942);(163.0606485,6.464301788);(165.0762985,0.3622582858);(181.0712131,0.9439667054);(463.2179369,1.0820197);(465.233587,1.020564262);(479.2128516,1.708241446);(481.2285016,1.708241446);(521.2234162,0.3848675558);(525.2547164,0.3848675558);(553.249631,0.2636413649);(581.2445456,0.3446001512);(583.2601957,0.3446001512);(585.2758457,0.3446001512);(607.2601957,0.501581507);(625.2707604,10.74376608);(625.2707604,7.152144822);(628.1639496,55.67750602)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,3.422504479);(45.03403978,1.644465652);(47.04968984,0.3543834932);(55.01838972,0.8476795763);(57.03403978,0.4464247145);(59.04968984,0.4700983441);(73.0289544,1.277046326);(75.04460446,0.6811286646);(85.0289544,0.4053786029);(103.0395191,0.5348722289);(145.0500838,4.616114233);(147.0657338,2.787854823);(163.0606485,12.15840368);(165.0762985,2.290090784);(181.0712131,0.6695366691);(449.2022869,0.3971945558);(451.2179369,0.3971945558);(453.233587,0.3971945558);(461.2022869,0.4206023541);(463.2179369,0.641314637);(465.233587,0.3524120122);(479.2128516,0.4556247241);(481.2285016,0.4556247241);(521.2234162,0.348403282);(607.2601957,19.3490404);(607.2601957,9.140880312);(611.2551103,0.6957549251);(613.2707604,0.6957549251);(625.2707604,9.767502517);(625.2707604,19.38471559);(628.1639496,4.494803667)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.136733005);(43.01838972,12.89812423);(45.03403978,3.635980301);(55.01838972,1.690069572);(57.03403978,1.569397526);(59.01330434,2.557429102);(73.0289544,3.023132657);(87.00821896,2.462382738);(89.02386902,2.384029432);(91.03951908,1.23426829);(101.023869,2.242003105);(103.0395191,3.644056782);(105.0551691,1.290063624);(145.0500838,4.854543169);(147.0657338,5.041857738);(163.0606485,26.79917177);(165.0762985,1.088907064);(461.2022869,1.322606842);(463.2179369,1.943359205);(507.2077662,1.3912445);(509.2234162,1.3912445);(511.2390663,1.3912445);(521.2234162,1.253035641);(525.2547164,1.253035641);(553.249631,1.51640008);(581.2445456,1.335680974);(583.2601957,1.335680974);(585.2758457,1.335680974);(607.2601957,2.59844718);(625.2707604,1.802660672);(625.2707604,2.577528216)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(31.01838972,0.3767352097);(41.00273965,0.4144696898);(43.01838972,0.9815042062);(45.03403978,0.6020685833);(56.99765427,0.5781932105);(59.01330434,1.399959171);(71.01330434,0.4900914827);(73.0289544,1.723782705);(85.0289544,0.8411591144);(87.00821896,0.5675427991);(89.02386902,3.652273975);(91.03951908,0.4427439839);(101.023869,0.5795061808);(103.0395191,4.033632264);(105.0551691,0.41532511);(119.0344337,0.6520068498);(133.0500838,2.917057129);(135.0657338,0.6463832725);(149.0449984,1.361200646);(161.0449984,2.543449296);(179.0555631,2.168161228);(519.2077662,0.5342824702);(521.2234162,0.5342824702);(523.2390663,0.5342824702);(535.2026808,0.4061840084);(539.2339809,0.4061840084);(549.2183309,0.6290073891);(551.2339809,0.6290073891);(553.249631,0.6290073891);(623.2551103,11.03505716);(626.1482995,57.27545913)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.8985525621);(41.00273965,1.383507334);(43.01838972,4.75035734);(45.03403978,2.309544917);(59.01330434,3.779370067);(71.01330434,2.737778435);(73.0289544,6.301111892);(75.04460446,0.7463009294);(89.02386902,1.416656549);(101.023869,1.498521505);(103.0395191,3.198944489);(105.0551691,1.316520501);(117.0551691,1.391166584);(131.0344337,1.763768817);(133.0500838,3.76421945);(149.0449984,0.9529608544);(161.0449984,8.392159885);(179.0555631,7.157364763);(461.2022869,0.7472911538);(463.2179369,0.7472911538);(477.1972015,0.8046309136);(479.2128516,0.8046309136);(535.2026808,0.5413550049);(539.2339809,0.5413550049);(549.2183309,0.5857759121);(551.2339809,0.5857759121);(553.249631,0.5857759121);(609.2394602,1.671921738);(611.2551103,1.671921738);(623.2551103,14.07415015);(626.1482995,22.87931762)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,5.86230088);(43.01838972,21.10498864);(45.03403978,5.958373193);(55.01838972,1.670192851);(56.99765427,2.814269479);(59.01330434,9.797069403);(61.0289544,1.044172954);(71.01330434,4.03482883);(73.0289544,5.902007805);(75.04460446,0.9623394318);(85.0289544,1.007484208);(89.02386902,3.939001633);(101.023869,1.128501565);(103.0395191,2.036246088);(131.0344337,3.239519968);(147.0293483,0.795272209);(161.0449984,2.242228186);(291.1079926,1.395995462);(293.1236426,1.395995462);(433.1709867,1.53278664);(435.1866368,1.53278664);(437.2022869,1.53278664);(447.1866368,3.121526107);(449.2022869,3.121526107);(451.2179369,3.121526107);(477.1972015,2.023371509);(479.2128516,2.023371509);(519.2077662,1.623774033);(521.2234162,1.623774033);(523.2390663,1.623774033);(549.2183309,0.7882083894)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.04954,18.11);(145.04954,18.11);(145.04954,18.11);(145.04954,18.11);(145.04954,18.11);(163.0601,11.21);(163.0601,11.21);(163.0601,11.21);(163.0601,11.21);(163.0601,11.21);(163.0601,11.21);(163.0601,11.21);(303.04993,37.31);(339.07106,10.37);(339.07106,10.37);(339.07106,10.37);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(449.10784,21.15);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(465.10275,32.4);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(467.1184,100.0);(537.12388,4.78);(537.12388,4.78);(537.12388,4.78);(537.12388,4.78);(537.12388,4.78);(537.12388,4.78);(537.12388,4.78);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(609.14501,25.52);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71);(627.15558,18.71)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,5.93);(61.02841,6.72);(73.02841,6.35);(73.02841,6.35);(73.02841,6.35);(85.02841,10.85);(87.04406,5.82);(129.01824,6.96);(133.04954,5.42);(133.04954,5.42);(143.03389,7.55);(143.03389,7.55);(143.03389,7.55);(145.04954,7.69);(145.04954,7.69);(145.04954,7.69);(145.04954,7.69);(145.04954,7.69);(163.0601,11.7);(163.0601,11.7);(163.0601,11.7);(163.0601,11.7);(163.0601,11.7);(163.0601,11.7);(163.0601,11.7);(181.07066,10.51);(181.07066,10.51);(181.07066,10.51);(181.07066,10.51);(181.07066,10.51);(303.04993,100.0);(391.06597,6.95);(391.06597,6.95);(393.08162,9.52);(393.08162,9.52);(405.08162,7.72);(405.08162,7.72);(405.08162,7.72);(405.08162,7.72);(423.09219,9.83);(423.09219,9.83);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(447.09219,15.12);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(449.10784,49.07);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(451.12349,5.26);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(465.10275,51.3);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(467.1184,69.74);(507.11332,9.47);(507.11332,9.47);(553.1188,8.55);(553.1188,8.55);(555.13445,5.93);(555.13445,5.93);(555.13445,5.93);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(567.13445,18.82);(583.12936,5.66);(583.12936,5.66);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(591.13445,7.15);(599.16066,5.72);(599.16066,5.72);(599.16066,5.72);(599.16066,5.72);(599.16066,5.72);(599.16066,5.72);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(609.14501,38.96);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15);(627.15558,20.15)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,32.01);(55.01784,51.02);(57.03349,40.61);(61.02841,100.0);(73.02841,38.15);(73.02841,38.15);(73.02841,38.15);(75.04406,43.56);(75.04406,43.56);(87.04406,44.98);(107.07027,31.43);(133.04954,57.52);(133.04954,57.52);(135.06519,31.27);(135.06519,31.27);(143.03389,45.34);(143.03389,45.34);(143.03389,45.34);(147.06519,62.54);(147.06519,62.54);(147.06519,62.54);(147.06519,62.54);(147.06519,62.54);(161.04445,59.55);(161.04445,59.55);(161.04445,59.55);(161.04445,59.55);(161.04445,59.55);(161.04445,59.55);(163.0601,21.85);(163.0601,21.85);(163.0601,21.85);(163.0601,21.85);(163.0601,21.85);(163.0601,21.85);(163.0601,21.85);(165.07575,37.1);(165.07575,37.1);(165.07575,37.1);(165.07575,37.1);(165.07575,37.1);(165.07575,37.1);(165.07575,37.1);(287.05501,40.0);(287.05501,40.0);(303.04993,48.3);(317.06558,77.88);(317.06558,77.88);(405.08162,36.44);(405.08162,36.44);(405.08162,36.44);(405.08162,36.44);(433.11292,36.94);(433.11292,36.94);(433.11292,36.94);(433.11292,36.94);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(447.09219,32.08);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(449.10784,77.41);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(451.12349,20.87);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(465.10275,87.64);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(467.1184,83.83);(475.0871,28.87);(475.0871,28.87);(557.1501,25.27);(557.1501,25.27);(557.1501,25.27);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(567.13445,36.73);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(609.14501,29.17);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06);(627.15558,23.06)

Food Sources

	Name	Group
	Pomegranate juice	Beverages, Non-alcoholic	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Delphinidin 3,5-O-diglucoside

Identification

Structure for Delphinidin 3,5-O-diglucoside

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism