PhytoHub: Showing entry for Cyanidin 3-O-(6''-succinyl-glucoside)

Cyanidin 3-O-(6''-succinyl-glucoside)

Identification

PhytoHub ID

PHUB001605

Name

Cyanidin 3-O-(6''-succinyl-glucoside)

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

549.46

Monoisotopic Mass

549.123881905

Chemical Formula

C₂₅H₂₅O₁₄

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

InChI Key

MIYGQTFETYBMKF-WVXUANQFSA-O

InChI Identifier

InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

SMILES

[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.63e-01 g/l
LogS (ALOGPS): -3.21
LogP (ALOGPS): 1.68
Hydrogen Acceptors: 13
Hydrogen Donors: 8
Rotatable Bond Count: 9
Polar Surface Area: 236.80999999999997
Refractivity: 136.30230000000006
Polarizability: 51.85289975986359
Formal Charge: 1
Physiological Charge: -2
pKa (strongest basic): -3.6491029757081352
pKa (strongest acidic): 3.661662511204582
Number of Rings: 4
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-3-O-glycosides
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Catechols", "Dicarboxylic acids and derivatives", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Saccharolipids", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dicarboxylic acid or derivatives", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Saccharolipid", "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	(56.99710422,0.8023404549);(58.00492882,1.204703255);(59.01275342,1.362423396);(71.01275342,0.8278763094);(72.02057802,1.394090754);(73.02840262,1.229614957);(87.00766752,1.085592955);(88.01549212,1.158199893);(89.02331672,2.160603404);(100.0154921,1.122255228);(143.03388,1.134351493);(158.0209695,1.016570821);(159.0287941,1.272966043);(188.0315328,1.016668568);(189.0393574,1.232182273);(202.047182,0.9781340369);(203.0550066,1.050032765);(219.0499207,1.199237281);(233.0655699,1.120773159);(261.060484,1.176320936);(262.0683086,1.151785808);(286.047182,1.121838503);(387.0710473,1.005428742);(417.0816106,2.461196644);(430.0894352,0.9085608802);(431.0972598,1.504985412);(475.087088,0.9854184717);(487.087088,0.929415371);(517.0976513,0.8029655013);(530.1054759,2.401492514);(531.1133005,2.293734306)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.7984640475);(29.00219012,1.537858695);(56.99710422,1.07517205);(58.00492882,0.7721461657);(59.01275342,1.791824464);(71.01275342,0.6824638108);(72.02057802,1.154739068);(73.04679982,0.7046973186);(89.04171392,1.685557916);(100.0154921,0.9295750315);(129.036628,0.7821589989);(130.0444526,0.941572494);(131.0522772,0.9972208467);(159.0287941,1.105936721);(160.0550159,1.06745296);(245.0839671,0.6986422412);(261.0788812,0.9418808202);(274.0867058,0.7504990123);(275.0945304,0.7931043838);(291.0894445,0.6817831952);(333.1000078,0.8108729055);(358.0867058,0.7729564482);(429.1000078,0.6862104049);(561.1606582,2.317593976);(562.1631013,0.9293787743);(575.1763074,0.9903470735);(674.1845235,1.132465417);(675.1923481,1.222998773);(677.171613,3.963665114);(678.1741584,1.775268327);(679.1737488,0.7596445523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9750489864);(56.99710422,0.8079878278);(58.00492882,0.9625377067);(59.01275342,1.511656272);(73.04679982,1.156698364);(87.00766752,1.000918289);(88.01549212,1.067861991);(89.02331672,1.992079491);(89.04171392,1.10073234);(143.0522772,1.134769461);(172.0550159,1.102736069);(189.0577546,0.7521292202);(215.0734038,0.9356966229);(260.0710566,0.8392885186);(261.0788812,1.017206255);(274.0867058,0.8077847137);(275.0945304,0.8671661422);(286.047182,1.034336736);(291.0894445,0.990588343);(305.1050937,0.9261296103);(333.1000078,0.9725882209);(334.1078324,0.9523073043);(387.0710473,0.7650426745);(417.0816106,2.269226896);(430.0894352,0.9559401031);(431.0972598,1.504746707);(503.1183864,0.8917696454);(531.1133005,0.8098709812);(602.1449997,1.718103703);(603.1528243,1.695009749);(605.1320892,2.004581136)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9750489864);(56.99710422,0.8079878278);(58.00492882,0.9625377067);(59.01275342,1.511656272);(73.04679982,1.156698364);(87.00766752,1.000918289);(88.01549212,1.067861991);(89.02331672,1.992079491);(89.04171392,1.10073234);(143.0522772,1.134769461);(172.0550159,1.102736069);(189.0577546,0.7521292202);(215.0734038,0.9356966229);(260.0710566,0.8392885186);(261.0788812,1.017206255);(274.0867058,0.8077847137);(275.0945304,0.8671661422);(286.047182,1.034336736);(291.0894445,0.990588343);(305.1050937,0.9261296103);(333.1000078,0.9725882209);(334.1078324,0.9523073043);(387.0710473,0.7650426745);(417.0816106,2.269226896);(430.0894352,0.9559401031);(431.0972598,1.504746707);(503.1183864,0.8917696454);(531.1133005,0.8098709812);(602.1449997,1.718103703);(603.1528243,1.695009749);(605.1320892,2.004581136)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9285474104);(56.99710422,0.7694536537);(58.00492882,1.126339757);(59.01275342,1.653512237);(72.02057802,1.224053227);(73.02840262,1.081056902);(87.00766752,0.953182966);(88.01549212,1.016934021);(89.02331672,1.897074176);(100.0154921,0.9853735345);(143.03388,0.9959944151);(172.0366187,0.8063493199);(173.0444433,0.7618159841);(188.0315328,0.8926653004);(189.0393574,1.081892756);(202.047182,0.942248711);(203.0550066,0.9083111072);(219.0499207,0.8066892183);(233.0655699,0.8802326558);(261.060484,0.9585122382);(358.0867058,0.8193537923);(415.0843586,1.081205069);(416.0921832,0.9085178947);(445.0949219,1.002547615);(489.1211344,1.919339813);(503.1367836,1.173353815);(547.1266118,0.7676156468);(602.1449997,1.856303072);(603.1528243,1.951768509);(605.1320892,2.36359868);(606.1349631,0.8567320429)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9333661666);(56.99710422,0.7734467827);(58.00492882,1.132184969);(59.01275342,1.662093245);(72.02057802,1.230405529);(73.02840262,1.086613463);(87.00766752,0.95812957);(88.01549212,1.022211465);(89.02331672,1.906919164);(100.0154921,0.9904871935);(143.03388,1.001163192);(172.0366187,0.8105339213);(173.0444433,0.7657694768);(188.0315328,0.8972978441);(189.0393574,1.087507307);(202.047182,0.947138571);(203.0550066,0.9130248458);(219.0499207,0.8108755836);(233.0655699,0.8848006795);(261.060484,0.9634864987);(358.0867058,0.8236058813);(415.0843586,1.086816052);(416.0921832,0.9132327064);(445.0949219,1.0077504);(489.1211344,1.92930035);(503.1367836,1.17944301);(547.1266118,0.7715992374);(602.1449997,1.865936475);(603.1528243,1.961897337);(605.1320892,2.375864727);(606.1349631,0.8611781087)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9776572196);(56.99710422,0.8101491763);(58.00492882,1.185910577);(59.01275342,1.740964606);(72.02057802,1.288792);(73.02840262,1.137661516);(87.00766752,1.003595722);(88.01549212,1.070718497);(89.02331672,1.997408257);(100.0154921,1.037488812);(143.03388,1.048671419);(172.0366187,0.848996212);(173.0444433,0.802107559);(188.0315328,0.9398773459);(189.0393574,1.139112825);(202.047182,0.9920831663);(203.0550066,0.9563506415);(219.0499207,0.8493540872);(233.0655699,0.9267871529);(261.060484,1.009206853);(415.0843586,1.138388767);(416.0921832,0.9565683657);(445.0949219,1.05557121);(489.1211344,2.020851498);(503.1367836,1.235411155);(547.1266118,0.8082139593);(559.1266118,0.7998702443);(602.1449997,1.954480815);(603.1528243,2.054995311);(605.1320892,2.488606708);(606.1349631,0.9020436196)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9585074609);(56.99710422,0.7942804639);(58.00492882,1.162681677);(59.01275342,1.706863643);(72.02057802,1.263547921);(73.02840262,1.11559569);(87.00766752,0.9839378951);(88.01549212,1.04974591);(89.02331672,1.958284231);(100.0154921,1.017167108);(143.03388,1.028130677);(172.0366187,0.8323665873);(173.0444433,0.7863963609);(188.0315328,0.9214675965);(189.0393574,1.116800571);(202.047182,0.9726508408);(203.0550066,0.9376182232);(219.0499207,0.8327174527);(233.0655699,0.9086338063);(261.060484,0.9894391189);(358.0867058,0.8457906556);(415.0843586,1.116090696);(416.0921832,0.9378316827);(445.0949219,1.03489532);(489.1211344,1.98126828);(503.1367836,1.211212668);(547.1266118,0.7923831528);(602.1449997,1.916197626);(603.1528243,2.014743305);(605.1320892,2.439861384);(606.1349631,0.8843749343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.9625164397);(59.01275342,1.605225494);(71.01275342,0.7631340636);(72.02057802,1.287783661);(73.02840262,1.136780285);(73.04679982,2.292660475);(89.04171392,1.879761415);(100.0154921,1.036677091);(130.0444526,0.7934161776);(131.0522772,1.23308311);(143.03388,1.047850949);(159.0287941,0.7387093232);(159.0471913,0.8903421896);(160.0550159,0.9498910121);(161.0628405,1.77200779);(188.0315328,0.9391419947);(189.0393574,1.138221594);(201.0393574,0.7428746059);(202.047182,0.8733568706);(203.0550066,0.8898536272);(286.047182,0.7335216473);(305.1050937,1.200019416);(333.1000078,0.9626921525);(489.1211344,2.019270402);(502.128959,0.7452377399);(503.1367836,1.234444581);(547.1266118,0.8075816204);(602.1449997,1.42092233);(603.1528243,1.534518536);(605.1320892,2.486659645);(606.1349631,0.9013378692)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7815888724);(72.02057802,1.070258083);(73.04679982,1.905396441);(89.04171392,1.378601552);(100.0154921,0.8615671014);(130.0444526,0.798994704);(131.0522772,1.102961596);(143.03388,0.8708535304);(160.0550159,0.7894404662);(161.0628405,1.472689643);(172.0366187,0.8569066577);(173.0444433,1.016782123);(187.0237082,0.9726929301);(188.0315328,1.023389736);(189.0393574,1.136386533);(275.0945304,1.092766622);(286.047182,0.8612471768);(289.0737953,0.9032686876);(290.0816199,1.020156356);(291.0894445,1.205325794);(327.0499207,1.187926066);(333.1000078,0.8098318757);(334.1078324,0.7929448394);(343.0448348,1.354264535);(487.087088,0.9525592627);(489.1211344,1.678185968);(503.1367836,1.025928757);(602.1449997,1.076802761);(603.1528243,1.157628104);(605.1320892,2.066626302);(606.1349631,0.7490886624)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8449188739);(58.00492882,0.8183655289);(59.01275342,1.276807874);(72.02057802,1.223859795);(73.02840262,1.080887693);(73.04679982,2.178855861);(89.04171392,1.786452561);(100.0154921,0.9852178201);(129.036628,0.7709627004);(131.0522772,1.450530305);(159.0287941,1.172136222);(159.0471913,0.8461467886);(160.0550159,0.9027396868);(161.0628405,1.684047682);(261.0788812,0.9982602125);(274.0867058,0.7691386636);(275.0945304,0.8256791647);(286.047182,0.9848519805);(291.0894445,0.9431965984);(305.1050937,0.8818217016);(333.1000078,0.9260576385);(334.1078324,0.9067470019);(357.060484,0.8180653407);(489.1211344,2.745795041);(490.1239271,0.8665563435);(503.1367836,1.173168395);(547.1266118,0.7674943439);(602.1449997,1.350389637);(603.1528243,1.458347078);(605.1320892,2.363225171);(606.1349631,0.8565966573)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.915016101);(56.99710422,0.758240747);(58.00492882,0.9032751295);(59.01275342,1.41858496);(73.04679982,1.08548149);(87.00766752,0.9392926536);(88.01549212,1.002114693);(89.02331672,1.869428956);(89.04171392,1.032961244);(143.0522772,1.06490273);(144.0601018,1.105603649);(172.0550159,1.034841606);(215.0734038,0.878086627);(260.0710566,0.7876142826);(261.0788812,0.9545777845);(274.0867058,0.7580501385);(275.0945304,0.813775506);(291.0894445,0.9295987134);(305.1050937,0.8691086467);(333.1000078,0.9127068425);(334.1078324,0.8936746037);(358.0867058,0.8637634731);(489.1211344,1.891370125);(502.128959,0.7965662926);(503.1367836,1.253871831);(575.1579102,0.7420002082);(674.1845235,1.433063172);(675.1923481,1.413798237);(677.171613,3.742177168);(678.1741584,1.676067077);(679.1737488,0.7171959331)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9117769358);(56.99710422,0.755556568);(58.00492882,0.9000775274);(59.01275342,1.413563157);(73.04679982,1.081638876);(87.00766752,0.9359675491);(88.01549212,0.9985671975);(89.02331672,1.86281116);(89.04171392,1.029304552);(143.0522772,1.061132965);(144.0601018,1.101689802);(172.0550159,1.031178257);(215.0734038,0.8749781924);(260.0710566,0.7848261209);(261.0788812,0.9511985706);(274.0867058,0.7553666342);(275.0945304,0.8108947334);(291.0894445,0.9263079256);(305.1050937,0.8660319942);(333.1000078,0.9094758521);(334.1078324,0.8905109876);(358.0867058,0.8607057426);(489.1211344,1.884674658);(502.128959,0.7937464407);(503.1367836,1.249433114);(575.1579102,0.7393735208);(674.1845235,1.427990116);(675.1923481,1.408793378);(677.171613,3.728929827);(678.1741584,1.670133784);(679.1737488,0.714657053)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9447905175);(56.99710422,0.782913729);(58.00492882,0.9326674974);(59.01275342,1.464745393);(73.04679982,1.120802812);(87.00766752,0.9698570236);(88.01549212,1.034723277);(89.02331672,1.93025975);(89.04171392,1.066573569);(143.0522772,1.099554424);(172.0550159,1.068515117);(189.0577546,0.7287885686);(215.0734038,0.9066593667);(260.0710566,0.8132430728);(261.0788812,0.9856395292);(274.0867058,0.7827169181);(275.0945304,0.8402555765);(291.0894445,0.9598476448);(305.1050937,0.897389245);(333.1000078,0.9424061163);(334.1078324,0.9227545727);(489.1211344,1.95291488);(502.128959,0.8224863791);(503.1367836,1.294672536);(575.1579102,0.7661447268);(603.1528243,0.7010699828);(674.1845235,1.479694723);(675.1923481,1.459802911);(677.171613,3.863946765);(678.1741584,1.730605919);(679.1737488,0.7405333261)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9281622949);(56.99710422,0.7691345224);(58.00492882,0.9162526388);(59.01275342,1.438966015);(73.04679982,1.10107679);(87.00766752,0.9527876329);(88.01549212,1.016512247);(89.02331672,1.896287364);(89.04171392,1.047801976);(143.0522772,1.080202371);(172.0550159,1.049709353);(189.0577546,0.7159619596);(215.0734038,0.8907022488);(260.0710566,0.7989300726);(261.0788812,0.968292368);(274.0867058,0.7689411754);(275.0945304,0.8254671589);(291.0894445,0.9429544182);(305.1050937,0.8815952803);(333.1000078,0.9258198589);(334.1078324,0.9065141807);(358.0867058,0.8761733116);(489.1211344,1.918543766);(502.128959,0.8080106977);(503.1367836,1.271886424);(575.1579102,0.752660653);(674.1845235,1.453652238);(675.1923481,1.434110519);(677.171613,3.795941672);(678.1741584,1.700147421);(679.1737488,0.7275000106)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.953832517);(59.01275342,1.143752903);(71.03115062,0.6931137161);(73.04679982,1.131529315);(89.04171392,1.076781078);(129.036628,1.714640433);(130.0444526,1.009284095);(131.0522772,2.57283499);(143.0522772,1.110077572);(160.0550159,0.9274685919);(161.0628405,0.7069108732);(172.0550159,1.078741207);(189.0577546,0.7357633485);(215.0734038,0.9153364369);(260.0710566,0.8210261139);(261.0788812,0.9950724692);(274.0867058,0.7638055763);(275.0945304,0.7782369764);(286.047182,0.7162066813);(377.1446175,1.257480757);(405.1395316,0.8335868697);(489.1211344,1.971605008);(502.128959,0.8303578822);(503.1367836,1.307063038);(575.1579102,0.7734770191);(603.1528243,1.19814525);(674.1845235,1.032140239);(675.1923481,1.023479872);(677.171613,3.900926184);(678.1741584,1.747168467);(679.1737488,0.7476205078)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.831349768);(73.04679982,1.024451482);(89.04171392,0.9748841291);(130.0444526,0.9704882001);(131.0522772,1.491222358);(143.0522772,1.00502974);(144.0601018,1.043442294);(159.0471913,0.787060236);(160.0550159,0.8397012439);(161.0628405,1.566450389);(172.0550159,0.9766587693);(215.0734038,0.8287171678);(244.0761425,0.8159227155);(245.0839671,0.9681565872);(259.063232,0.9263588783);(260.0710566,0.9746456438);(261.0788812,1.082265832);(286.047182,0.9160796243);(327.0499207,0.9854173729);(343.0448348,1.156912763);(347.1340542,1.050109157);(405.1395316,0.7639031129);(489.1211344,1.785029911);(502.128959,0.751780225);(503.1367836,1.183374261);(559.1266118,1.025952037);(603.1528243,1.254590318);(674.1845235,0.8360461272);(675.1923481,0.8153642095);(677.171613,3.531777354);(678.1741584,1.58183204)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.918097509);(56.99710422,0.7607941984);(58.00492882,1.113663894);(59.01275342,1.634903559);(72.02057802,1.210277694);(87.00766752,0.9424558153);(88.01549212,1.005489414);(89.02331672,1.875724444);(100.0154921,0.9742841101);(143.03388,0.984785463);(172.0366187,0.7972746396);(173.0444433,0.7532424833);(188.0315328,0.8826192174);(189.0393574,1.069717101);(202.047182,0.9316446147);(203.0550066,0.8980889458);(219.0499207,0.7976107128);(233.0655699,0.8703264901);(261.060484,0.9477251116);(487.1238824,0.9557935607);(488.131707,0.8031380867);(517.1344457,0.8864510464);(561.1606582,1.697671443);(575.1763074,1.03797906);(620.155563,0.8043154185);(674.1845235,1.63135046);(675.1923481,1.715244229);(676.1949143,0.7873050038);(677.171613,4.154302565);(678.1741584,1.860652086);(679.1737488,0.7961806111)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9409450929);(56.99710422,0.7797271648);(58.00492882,1.141378302);(59.01275342,1.67558943);(72.02057802,1.240396413);(73.02840262,1.095351747);(87.00766752,0.965909575);(88.01549212,1.030511814);(89.02331672,1.922403333);(100.0154921,0.9985299421);(143.03388,1.009292629);(172.0366187,0.8171154507);(188.0315328,0.9045838959);(189.0393574,1.096337859);(202.047182,0.9548293291);(203.0550066,0.9204386008);(219.0499207,0.8174598873);(233.0655699,0.8919852544);(261.060484,0.9713100019);(487.1238824,0.9795792408);(488.131707,0.8231248143);(517.1344457,0.908511083);(561.1606582,1.739919342);(575.1763074,1.063809991);(620.155563,0.8030262851);(674.1845235,1.671947909);(675.1923481,1.75792944);(676.1949143,0.8068977126);(677.171613,4.257685676);(678.1741584,1.906955888);(679.1737488,0.8159941965)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9271451585);(56.99710422,0.7682916583);(58.00492882,1.124638807);(59.01275342,1.651015175);(72.02057802,1.222204715);(87.00766752,0.9517435106);(88.01549212,1.015398291);(89.02331672,1.894209297);(100.0154921,0.9838854662);(143.03388,0.9944903076);(172.0366187,0.8051316062);(173.0444433,0.7606655227);(188.0315328,0.8913172361);(189.0393574,1.080258928);(202.047182,0.940825768);(203.0550066,0.9069394153);(219.0499207,0.8054709913);(233.0655699,0.8789033667);(261.060484,0.9570647347);(487.1238824,0.9652126966);(488.131707,0.8110528363);(517.1344457,0.8951868269);(561.1606582,1.714401623);(575.1763074,1.048208116);(620.155563,0.7912490728);(674.1845235,1.647427061);(675.1923481,1.732147584);(676.1949143,0.7950637219);(677.171613,4.195242306);(678.1741584,1.878988404);(679.1737488,0.8040267964)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.7984640475);(29.00219012,1.537858695);(56.99710422,1.07517205);(58.00492882,0.7721461657);(59.01275342,1.791824464);(71.01275342,0.6824638108);(72.02057802,1.154739068);(73.04679982,0.7046973186);(89.04171392,1.685557916);(100.0154921,0.9295750315);(129.036628,0.7821589989);(130.0444526,0.941572494);(131.0522772,0.9972208467);(159.0287941,1.105936721);(160.0550159,1.06745296);(245.0839671,0.6986422412);(261.0788812,0.9418808202);(274.0867058,0.7504990123);(275.0945304,0.7931043838);(291.0894445,0.6817831952);(333.1000078,0.8108729055);(358.0867058,0.7729564482);(429.1000078,0.6862104049);(561.1606582,2.317593976);(562.1631013,0.9293787743);(575.1763074,0.9903470735);(674.1845235,1.132465417);(675.1923481,1.222998773);(677.171613,3.963665114);(678.1741584,1.775268327);(679.1737488,0.7596445523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7947755368);(72.02057802,1.088315063);(89.04171392,1.401860783);(100.0154921,0.8761031274);(130.0444526,0.7247403018);(131.0522772,1.138200044);(143.03388,0.8855462334);(159.0471913,0.7524344694);(160.0550159,0.8027595996);(161.0628405,1.497536292);(171.0287941,0.9885720614);(172.0366187,1.184849474);(173.0444433,1.215782685);(187.0237082,0.989103828);(188.0315328,1.040655971);(189.0393574,1.155559206);(275.0945304,1.052052671);(291.0894445,0.7945087969);(333.1000078,0.7642290986);(358.0867058,0.728493708);(399.0894445,0.9543508176);(415.0843586,1.127423289);(517.1344457,0.7538198189);(518.1422703,0.8001816695);(559.1266118,0.8591040063);(561.1606582,1.526592957);(575.1763074,0.9333793818);(674.1845235,0.9732310231);(675.1923481,1.046280471);(677.171613,3.735663378);(678.1741584,1.673149644)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8975198203);(58.00492882,0.7973895857);(59.01275342,1.283027631);(71.01275342,0.6996577604);(72.02057802,1.183151253);(73.04679982,0.7220362925);(89.04171392,1.727030821);(100.0154921,0.9524470885);(129.036628,1.096547789);(130.0444526,0.7289511218);(131.0522772,2.11013374);(143.03388,0.9627130704);(160.0550159,0.8727123777);(172.0366187,0.7794050024);(173.0444433,0.7363597566);(188.0315328,0.8628367179);(189.0393574,1.045741101);(201.0393574,0.7560060518);(202.047182,0.8196501198);(305.1050937,1.102517852);(333.1000078,0.7164261404);(487.1238824,0.7295655338);(488.131707,0.6890440695);(517.1344457,0.8665826625);(561.1606582,1.65962085);(575.1763074,1.014714418);(674.1845235,1.160329563);(675.1923481,1.253090479);(677.171613,4.061190511);(678.1741584,1.818948543);(679.1737488,0.7783354949)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8031051085);(29.00219012,1.546875121);(56.99710422,1.08151036);(58.00492882,0.7767572967);(59.01275342,1.802431388);(71.01275342,0.6866352684);(72.02057802,1.161634981);(73.04679982,0.708905656);(89.04171392,1.695623793);(100.0154921,0.9351263019);(129.036628,0.7868299248);(131.0522772,1.003250363);(159.0287941,1.112541194);(160.0550159,1.073827615);(245.0839671,0.7028144186);(261.0788812,0.9475055788);(274.0867058,0.75498087);(275.0945304,0.7978406738);(291.0894445,0.6858546933);(305.1050937,0.6591831109);(333.1000078,0.8157153062);(358.0867058,0.777572418);(429.1000078,0.6903083415);(561.1606582,2.331434269);(562.1631013,0.9349288727);(575.1763074,0.9962612646);(674.1845235,1.139228316);(675.1923481,1.230302323);(677.171613,3.987335475);(678.1741584,1.78586994);(679.1737488,0.7641810257)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7966926917);(72.02057802,1.090940293);(89.04171392,1.405242347);(100.0154921,0.8782164605);(130.0444526,0.726488518);(131.0522772,1.140945606);(143.03388,0.8876823451);(159.0471913,0.7542494894);(160.0550159,0.8046960137);(161.0628405,1.501148644);(171.0287941,0.9909566917);(172.0366187,1.187707564);(173.0444433,1.218715392);(187.0237082,0.991489741);(188.0315328,1.043166238);(189.0393574,1.158346642);(275.0945304,1.054590429);(291.0894445,0.7964253085);(333.1000078,0.7660725696);(358.0867058,0.7302509782);(399.0894445,0.9566528995);(415.0843586,1.130142856);(517.1344457,0.7556381807);(518.1422703,0.8021118651);(559.1266118,0.8611763342);(561.1606582,1.5302754);(575.1763074,0.9356308766);(674.1845235,0.9755786479);(675.1923481,1.048804305);(677.171613,3.744674533);(678.1741584,1.67718561)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9045050755);(58.00492882,0.8035955431);(59.01275342,1.293013233);(71.01275342,0.7052341728);(72.02057802,1.192359533);(73.02840262,1.053325591);(73.04679982,0.7276557871);(89.04171392,1.740472029);(100.0154921,0.959859834);(129.036628,1.104977591);(130.0444526,0.7346244335);(131.0522772,2.126348684);(143.03388,0.9702057144);(160.0550159,0.8795045605);(172.0366187,0.7854709887);(173.0444433,0.7420907285);(188.0315328,0.86955204);(189.0393574,1.05387994);(201.0393574,0.7618899277);(202.047182,0.8260293275);(305.1050937,1.111098575);(333.1000078,0.7220019721);(487.1238824,0.7352436273);(517.1344457,0.8733271388);(561.1606582,1.672537418);(575.1763074,1.02261178);(674.1845235,1.169360225);(675.1923481,1.262843084);(677.171613,4.092798117);(678.1741584,1.833105133);(679.1737488,0.7843931573)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9323768696);(56.99710422,0.772626988);(58.00492882,1.130984939);(59.01275342,1.660331553);(72.02057802,1.229101393);(73.02840262,1.085472736);(87.00766752,0.9571140257);(88.01549212,1.021127999);(89.02331672,1.904897975);(100.0154921,0.9894373525);(143.03388,1.000102035);(172.0366187,0.8096748171);(188.0315328,0.8963467767);(189.0393574,1.086354633);(202.047182,0.9461346763);(203.0550066,0.9120571091);(219.0499207,0.8100161173);(233.0655699,0.8838628582);(261.060484,0.9624652765);(487.1238824,0.9706592158);(488.131707,0.8156294596);(517.1344457,0.900238203);(561.1606582,1.724075679);(575.1763074,1.054122963);(620.155563,0.7957139471);(674.1845235,1.656723192);(675.1923481,1.741921777);(676.1949143,0.7995501215);(677.171613,4.218915293);(678.1741584,1.889591194);(679.1737488,0.808563773)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9152140897);(56.99710422,0.7584048131);(58.00492882,1.11016627);(59.01275342,1.629768906);(72.02057802,1.20647664);(87.00766752,0.9394958952);(88.01549212,1.002331527);(89.02331672,1.869833458);(100.0154921,0.9712242285);(143.03388,0.9816926004);(172.0366187,0.7947706821);(173.0444433,0.7508768152);(188.0315328,0.8798472228);(189.0393574,1.066357498);(202.047182,0.9287186487);(203.0550066,0.8952683663);(219.0499207,0.7951056998);(233.0655699,0.8675931027);(261.060484,0.9447486425);(487.1238824,0.9527917514);(488.131707,0.8006157142);(517.1344457,0.8836670174);(561.1606582,1.692339658);(575.1763074,1.034719135);(620.155563,0.7810667976);(674.1845235,1.626226966);(675.1923481,1.709857253);(676.1949143,0.7848323574);(677.171613,4.141255371);(678.1741584,1.854808437);(679.1737488,0.7936800896)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8421325488);(29.00219012,1.622731215);(56.99710422,1.134850885);(58.00492882,0.81558931);(59.01275342,1.891714521);(71.01275342,0.7218073093);(72.02057802,1.219707979);(73.02840262,1.077255675);(73.04679982,0.7443455984);(100.0154921,0.9818755725);(129.036628,0.8261654937);(131.0522772,1.054060175);(159.0287941,1.168159873);(160.0550159,1.127510906);(245.0839671,0.7379498451);(261.0788812,0.9948737199);(274.0867058,0.792724226);(275.0945304,0.8377266971);(291.0894445,0.7201422612);(305.1050937,0.6921373006);(333.1000078,0.8564949265);(358.0867058,0.8164451812);(429.1000078,0.7248185583);(561.1606582,2.447988419);(562.1631013,0.9816682732);(575.1763074,1.046066823);(674.1845235,1.19618115);(675.1923481,1.291808171);(677.171613,4.186672211);(678.1741584,1.875149983);(679.1737488,0.8023843202)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.827832819);(72.02057802,1.133581602);(89.04171392,1.460168702);(100.0154921,0.9125430869);(130.0444526,0.7548845924);(131.0522772,1.185541461);(143.03388,0.9223789622);(159.0471913,0.7837306499);(160.0550159,0.8361489649);(161.0628405,1.559823664);(171.0287941,1.029689967);(172.0366187,1.234131192);(173.0444433,1.266351015);(187.0237082,1.030243852);(188.0315328,1.083940215);(189.0393574,1.203622646);(275.0945304,1.095810941);(291.0894445,0.8275549846);(333.1000078,0.7960158558);(358.0867058,0.7587941149);(399.0894445,0.9940453513);(415.0843586,1.174316466);(517.1344457,0.7851736206);(518.1422703,0.8334638103);(559.1266118,0.8948369175);(561.1606582,1.59008889);(575.1763074,0.9722016458);(674.1845235,1.013710846);(675.1923481,1.089798656);(677.171613,3.891041687);(678.1741584,1.742741343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9707265406);(58.00492882,0.8624291258);(59.01275342,1.387678518);(71.01275342,0.7581943447);(72.02057802,1.279655665);(73.02840262,1.129676402);(73.04679982,0.7809295979);(100.0154921,1.030133983);(129.036628,1.184818086);(130.0444526,0.7884084393);(131.0522772,2.27991891);(143.03388,1.041237316);(160.0550159,0.9438956647);(172.0366187,0.8429776197);(173.0444433,0.7964213636);(188.0315328,0.933214491);(189.0393574,1.131037576);(201.0393574,0.8176701201);(202.047182,0.8865053532);(305.1050937,1.192445355);(333.1000078,0.7748618506);(487.1238824,0.7890729661);(488.131707,0.7452463453);(517.1344457,0.9372659758);(561.1606582,1.79498878);(575.1763074,1.097480183);(674.1845235,1.254972511);(675.1923481,1.355299524);(677.171613,4.392443851);(678.1741584,1.967312127);(679.1737488,0.8418208771)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.932075809);(56.99710422,0.77237751);(58.00492882,1.130619749);(59.01275342,1.659795439);(72.02057802,1.228704521);(73.02840262,1.085125589);(87.00766752,0.9568049776);(88.01549212,1.020798281);(89.02331672,1.904282891);(100.0154921,0.9891178673);(143.03388,0.9997791064);(172.0366187,0.8094133765);(188.0315328,0.8960573501);(189.0393574,1.086003853);(202.047182,0.9458291733);(203.0550066,0.9117626096);(219.0499207,0.8097545664);(233.0655699,0.8835774626);(261.060484,0.9621545005);(487.1238824,0.970345794);(488.131707,0.8153660962);(517.1344457,0.8999475198);(561.1606582,1.723518982);(575.1763074,1.053782591);(620.155563,0.8165613533);(674.1845235,1.656188243);(675.1923481,1.741359318);(676.1949143,0.7992919501);(677.171613,4.217553023);(678.1741584,1.888981052);(679.1737488,0.8083026911)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.818875017);(29.00219012,1.577518829);(56.99710422,1.103055043);(58.00492882,0.7924361309);(59.01275342,1.838489341);(71.01275342,0.7008271791);(72.02057802,1.185082566);(73.02840262,1.046956554);(73.04679982,0.7232149059);(89.04171392,1.729849934);(100.0154921,0.9540018122);(129.036628,0.8027120749);(131.0522772,1.023758256);(159.0287941,1.134997821);(160.0550159,1.095502809);(245.0839671,0.717000717);(261.0788812,0.9666309645);(274.0867058,0.7702201474);(275.0945304,0.8139450757);(291.0894445,0.6996986599);(333.1000078,0.8321805073);(358.0867058,0.7932677054);(429.1000078,0.7042422049);(561.1606582,2.378494235);(562.1631013,0.9538003978);(575.1763074,1.016370783);(674.1845235,1.162223622);(675.1923481,1.255135956);(677.171613,4.067819781);(678.1741584,1.821917697);(679.1737488,0.7796060081)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8186094306);(72.02057802,1.120951681);(89.04171392,1.443900075);(100.0154921,0.9023758899);(130.0444526,0.7464739645);(131.0522772,1.172332623);(143.03388,0.9121021777);(159.0471913,0.7749986305);(160.0550159,0.8268329212);(161.0628405,1.542444721);(171.0287941,1.018217566);(172.0366187,1.220380986);(173.0444433,1.252241829);(187.0237082,1.018765279);(188.0315328,1.071863378);(189.0393574,1.190212355);(275.0945304,1.083601845);(291.0894445,0.8183346917);(333.1000078,0.7871469595);(358.0867058,0.7503399286);(399.0894445,0.9829700881);(415.0843586,1.161232693);(517.1344457,0.7764255242);(518.1422703,0.8241776836);(559.1266118,0.8848669957);(561.1606582,1.572372744);(575.1763074,0.9613697566);(674.1845235,1.002416477);(675.1923481,1.077656547);(677.171613,3.847689227);(678.1741584,1.723324403)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9568032865);(58.00492882,0.8500591953);(59.01275342,1.367774868);(71.01275342,0.7470451276);(72.02057802,1.261301402);(73.02840262,1.113631611);(73.04679982,0.7697286256);(100.0154921,1.01535864);(129.036628,1.168042697);(130.0444526,0.7771001969);(131.0522772,2.247652829);(143.03388,1.026302717);(160.0550159,0.9303572493);(172.0366187,0.8308866846);(173.0444433,0.7849981908);(188.0315328,0.919829277);(189.0393574,1.11481496);(201.0393574,0.8059421738);(202.047182,0.8737900944);(305.1050937,1.175341959);(333.1000078,0.7637479087);(487.1238824,0.7777551924);(488.131707,0.7345571823);(517.1344457,0.9238226509);(561.1606582,1.769243028);(575.1763074,1.081738885);(674.1845235,1.23697228);(675.1923481,1.335860291);(677.171613,4.329442471);(678.1741584,1.939094719);(679.1737488,0.8297465334)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8581995093);(71.01275342,0.7363356669);(71.03115062,0.6934655151);(72.02057802,1.243659386);(73.02840262,1.098205348);(73.04679982,2.214105369);(89.04171392,1.815353773);(100.0154921,1.001156664);(130.0444526,0.696656259);(131.0522772,2.156434384);(159.0287941,1.19109903);(233.1023643,1.07463887);(245.0839671,0.7710569136);(261.0788812,1.579875382);(275.0945304,0.7404594878);(286.047182,0.7083884577);(377.1446175,1.028398066);(405.1395316,0.8244873057);(429.1000078,0.7461943215);(559.1266118,1.145207063);(560.1344364,0.9735432985);(561.1606582,2.49605957);(562.1631013,1.000945294);(575.1763074,1.066608438);(603.1528243,0.970025711);(619.1661356,0.6935237781);(674.1845235,0.7629950036);(675.1923481,0.8717969876);(677.171613,4.268885898);(678.1741584,1.911972305);(679.1737488,0.8181407419)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7620133332);(72.02057802,1.285939783);(73.02840262,1.135168806);(73.04679982,2.28937779);(89.04171392,1.656421575);(100.0154921,1.035192753);(131.0522772,1.040202901);(143.03388,1.046350611);(159.0287941,0.7376516221);(189.0393574,0.7241500247);(203.091801,1.084535155);(231.0867151,0.7912651329);(232.0945397,0.8441836709);(233.1023643,1.574805376);(275.0945304,1.29750569);(286.047182,0.732471374);(291.0894445,0.768313062);(377.1446175,1.063360274);(399.0894445,0.7452418365);(400.0972691,0.8715007245);(405.1395316,0.8525172074);(415.0843586,0.9114571411);(416.0921832,0.8372757505);(561.1606582,1.803803589);(562.1631013,0.7233435993);(575.1763074,1.102869675);(603.1528243,1.140699457);(675.1923481,0.7757523752);(677.171613,4.414014211);(678.1741584,1.976973179);(679.1737488,0.8459548809)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7170708033);(72.02057802,1.21189479);(73.02840262,1.070420072);(73.04679982,2.157554385);(89.04171392,1.225092152);(100.0154921,0.975585887);(131.0522772,1.097314126);(143.03388,0.963874675);(159.0287941,1.16067689);(202.0839764,0.8074166882);(203.091801,1.776174374);(231.0867151,0.7457037298);(232.0945397,0.7955751945);(233.1023643,1.484127373);(245.0839671,0.9071024031);(259.063232,0.7681562052);(260.0710566,0.8608793381);(261.0788812,1.39744413);(286.047182,0.975223624);(347.1340542,1.169018088);(377.1446175,0.7748693275);(405.1395316,0.8132222815);(406.1473562,0.7962600987);(561.1606582,2.432307128);(562.1631013,0.9753799157);(575.1763074,1.039365942);(603.1528243,1.075017468);(675.1923481,0.7310842036);(677.171613,4.159853282);(678.1741584,1.863138172);(679.1737488,0.7972444174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9061069953);(56.99710422,0.7508580934);(58.00492882,0.8944803404);(59.01275342,1.404772828);(73.04679982,1.074912639);(87.00766752,0.9301471779);(88.01549212,0.9923575465);(89.02331672,1.851227156);(89.04171392,1.022903759);(143.0522772,1.054534245);(144.0601018,1.094838877);(172.0550159,1.024765812);(215.0734038,0.8695370872);(260.0710566,0.7799456319);(261.0788812,0.9452834843);(274.0867058,0.7506693407);(275.0945304,0.8058521351);(291.0894445,0.9205476233);(305.1050937,0.8606465215);(333.1000078,0.9038202211);(334.1078324,0.8849732907);(430.1262296,0.7644279456);(561.1606582,1.675499558);(575.1763074,1.110909727);(691.1872622,0.7956397404);(692.1950868,0.826364497);(746.2240473,1.266824335);(747.2318719,1.249795209);(749.2111368,5.138014323);(750.2134589,2.740112098);(751.2128413,1.365162014)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.907927121);(56.99710422,0.7523663658);(58.00492882,0.8962771113);(59.01275342,1.40759464);(73.04679982,1.07707185);(87.00766752,0.9320155939);(88.01549212,0.9943509265);(89.02331672,1.854945774);(89.04171392,1.024958498);(143.0522772,1.056652521);(144.0601018,1.097038114);(172.0550159,1.026824291);(215.0734038,0.8712837538);(260.0710566,0.7815123333);(261.0788812,0.9471823051);(274.0867058,0.7521772339);(275.0945304,0.8074708757);(291.0894445,0.9223967563);(305.1050937,0.8623753293);(333.1000078,0.9056357533);(334.1078324,0.8867509645);(430.1262296,0.7659634761);(561.1606582,1.678865187);(575.1763074,1.113141246);(691.1872622,0.7904701416);(692.1950868,0.8487554734);(746.2240473,1.269369045);(747.2318719,1.252305712);(749.2111368,5.148335215);(750.2134589,2.745616247);(751.2128413,1.367904258)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8946142844);(56.99710422,0.7413344996);(58.00492882,0.8831350975);(59.01275342,1.386955233);(73.04679982,1.061278862);(87.00766752,0.9183495506);(88.01549212,0.979770867);(89.02331672,1.827746906);(89.04171392,1.009929643);(143.0522772,1.04115894);(144.0601018,1.080952364);(172.0550159,1.011768079);(215.0734038,0.8585082149);(260.0710566,0.7700531029);(261.0788812,0.933293874);(274.0867058,0.741148141);(275.0945304,0.7956310181);(291.0894445,0.908871753);(305.1050937,0.8497304137);(333.1000078,0.8923565147);(334.1078324,0.8737486316);(430.1262296,0.754732237);(561.1606582,1.654248169);(575.1763074,1.096819377);(691.1872622,0.7788795639);(692.1950868,0.8363102642);(746.2240473,1.250756425);(747.2318719,1.233943289);(749.2111368,5.072845736);(750.2134589,2.705357575);(751.2128413,1.347846826)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9145486366);(59.01275342,1.096647094);(72.03897522,0.7015903194);(73.04679982,1.084926938);(89.04171392,1.032433524);(129.036628,1.117095481);(130.0444526,0.9677164242);(131.0522772,2.468049492);(143.0522772,1.064358692);(144.0601018,1.105038817);(160.0550159,0.8892705176);(172.0550159,1.034312924);(189.0577546,0.7054607126);(215.0734038,0.8776380291);(260.0710566,0.7872119053);(261.0788812,0.9540901088);(274.0867058,0.7323480128);(275.0945304,0.7461850513);(377.1446175,1.205691032);(405.1395316,0.7992553425);(561.1606582,1.691109156);(574.1684828,0.7123182879);(575.1763074,1.121259389);(675.1923481,1.021073693);(691.1872622,0.7388435187);(692.1950868,0.726704909);(746.2240473,0.8834331819);(747.2318719,0.8760212915);(749.2111368,5.185882041);(750.2134589,2.765640036);(751.2128413,1.377880388)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8063724349);(73.04679982,0.9936725404);(89.04171392,0.9455944046);(130.0444526,0.9413305483);(131.0522772,1.446419606);(143.0522772,0.9748343117);(144.0601018,1.012092787);(159.0471913,0.7634135515);(160.0550159,0.8144729965);(161.0628405,1.519387462);(172.0550159,0.9473157271);(215.0734038,0.8038189294);(244.0761425,0.7914088776);(245.0839671,0.9390689871);(259.063232,0.8985270617);(260.0710566,0.9453630845);(261.0788812,1.049749898);(347.1340542,1.018559348);(358.0867058,0.7907072137);(399.0894445,0.8501090806);(405.1395316,0.7409521683);(406.1473562,0.7254973948);(415.0843586,0.9978211745);(561.1606582,1.548868106);(575.1763074,1.026949029);(631.1661356,0.884808707);(675.1923481,1.081600201);(746.2240473,0.7239064525);(749.2111368,4.7496918);(750.2134589,2.533019011);(751.2128413,1.261985354)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9814307054);(56.99710422,1.036963341);(59.01275342,1.764820448);(73.04679982,1.001767457);(89.04171392,0.9532976541);(129.036628,0.754016136);(130.0444526,1.115387331);(131.0522772,1.254897258);(143.0522772,0.982775763);(144.0601018,1.020337763);(160.0550159,1.029044935);(161.0628405,0.8416014005);(172.0550159,0.9550329992);(215.0734038,1.344490105);(231.0683179,0.9540330314);(333.118405,0.8065487797);(358.0867058,0.7971486804);(363.1289683,0.7616036129);(377.1446175,0.7117590609);(405.1395316,0.7469883074);(406.1473562,0.7314076322);(561.1606582,2.234204627);(562.1631013,0.8959387966);(575.1763074,1.035315031);(675.1923481,0.9428085529);(691.1872622,0.6822112776);(746.2240473,0.8157181655);(747.2318719,0.8088743953);(749.2111368,4.788384986);(750.2134589,2.553654156);(751.2128413,1.27226607)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9041000926);(56.99710422,0.7491950457);(58.00492882,0.8924991891);(59.01275342,1.401661449);(73.04679982,1.072531855);(87.00766752,0.9280870294);(88.01549212,0.9901596106);(89.02331672,1.847126941);(89.04171392,1.020638167);(143.0522772,1.052198596);(144.0601018,1.092413959);(172.0550159,1.022496096);(215.0734038,0.8676111818);(260.0710566,0.7782181592);(261.0788812,0.943189811);(274.0867058,0.7490067111);(275.0945304,0.8040672831);(291.0894445,0.9185087365);(305.1050937,0.8587403075);(333.1000078,0.9018183832);(334.1078324,0.8830131962);(430.1262296,0.7627348425);(561.1606582,1.671788556);(575.1763074,1.108449214);(691.1872622,0.7871382093);(692.1950868,0.8451778609);(746.2240473,1.264018493);(747.2318719,1.247027084);(749.2111368,5.126634326);(750.2134589,2.734043125);(751.2128413,1.362138367)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8914502465);(56.99710422,0.7387125758);(58.00492882,0.8800116587);(59.01275342,1.382049902);(73.04679982,1.057525371);(87.00766752,0.9151015667);(88.01549212,0.9763056505);(89.02331672,1.8212826);(89.04171392,1.006357762);(143.0522772,1.037476609);(144.0601018,1.077129292);(172.0550159,1.008189696);(215.0734038,0.8554718755);(260.0710566,0.7673296082);(261.0788812,0.9299930355);(274.0867058,0.7385268762);(275.0945304,0.7928170604);(291.0894445,0.9056572898);(305.1050937,0.8467251193);(333.1000078,0.889200462);(334.1078324,0.8706583905);(430.1262296,0.7520629285);(561.1606582,1.648397487);(575.1763074,1.092940188);(691.1872622,0.7761248521);(692.1950868,0.8333524337);(746.2240473,1.246332797);(747.2318719,1.229579125);(749.2111368,5.054904287);(750.2134589,2.695789369);(751.2128413,1.343079813)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.91124239);(59.01275342,1.092682531);(72.03897522,0.6990539529);(73.04679982,1.081004745);(89.04171392,1.028701103);(129.036628,1.113106733);(130.0444526,0.9642179671);(131.0522772,2.459226072);(143.0522772,1.060510857);(144.0601018,1.101043916);(160.0550159,0.8860556556);(172.0550159,1.03057371);(189.0577546,0.7029103539);(215.0734038,0.8744652205);(260.0710566,0.7843660023);(261.0788812,0.9506409131);(274.0867058,0.7297004519);(275.0945304,0.7434874673);(377.1446175,1.201332256);(405.1395316,0.7963659005);(561.1606582,1.684995513);(574.1684828,0.7097431379);(575.1763074,1.117205849);(675.1923481,1.017382341);(691.1872622,0.7361724756);(692.1950868,0.7240777489);(746.2240473,0.8802394229);(747.2318719,0.8728543277);(749.2111368,5.167134208);(750.2134589,2.755641784);(751.2128413,1.37289912)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8035817263);(73.04679982,0.9902336201);(89.04171392,0.9423218741);(130.0444526,0.9380727742);(131.0522772,1.44141381);(143.0522772,0.9714605871);(144.0601018,1.008590118);(159.0471913,0.7607715158);(160.0550159,0.8116542533);(161.0628405,1.514129138);(172.0550159,0.9440372393);(215.0734038,0.801037058);(244.0761425,0.7886699551);(245.0839671,0.9358190398);(259.063232,0.8954174226);(260.0710566,0.9420913544);(261.0788812,1.046116905);(347.1340542,1.015034299);(358.0867058,0.7879707195);(399.0894445,0.8471670074);(405.1395316,0.7383878673);(406.1473562,0.72298658);(415.0843586,0.9943678965);(561.1606582,1.543507754);(575.1763074,1.023394945);(631.1661356,0.8817465447);(675.1923481,1.077856979);(746.2240473,0.7214011437);(749.2111368,4.733253979);(750.2134589,2.524252692);(751.2128413,1.257617851)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9764411599);(56.99710422,1.031686019);(59.01275342,1.755832125);(73.04679982,0.9966058238);(89.04171392,0.9483857633);(129.036628,0.7501310484);(130.0444526,1.109640269);(131.0522772,1.248372212);(143.0522772,0.9777119855);(144.0601018,1.015080446);(160.0550159,1.023742755);(161.0628405,0.8371729076);(172.0550159,0.950112167);(215.0734038,1.337562585);(231.0683179,0.9491173516);(333.118405,0.8023930163);(358.0867058,0.7930413512);(363.1289683,0.7576794306);(377.1446175,0.7080917039);(405.1395316,0.7431394308);(406.1473562,0.7276390355);(561.1606582,2.22269283);(562.1631013,0.8913224488);(575.1763074,1.029980543);(675.1923481,0.9379507075);(691.1872622,0.6786961663);(746.2240473,0.8115151566);(747.2318719,0.8047066491);(749.2111368,4.763712709);(750.2134589,2.540496387);(751.2128413,1.265710686)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9114723086);(56.99710422,0.7553041344);(58.00492882,0.899776809);(59.01275342,1.413090882);(73.04679982,1.081277497);(87.00766752,0.9356548398);(88.01549212,0.9982335735);(89.02331672,1.86218879);(89.04171392,1.028960658);(143.0522772,1.060778438);(144.0601018,1.101321724);(172.0550159,1.030833737);(215.0734038,0.8746858598);(260.0710566,0.7845639084);(261.0788812,0.9508807725);(274.0867058,0.7551142641);(275.0945304,0.8106238113);(291.0894445,0.9259984435);(305.1050937,0.8657426506);(333.1000078,0.9091719937);(334.1078324,0.8902134654);(430.1262296,0.7689543375);(561.1606582,1.68542066);(575.1763074,1.117487735);(691.1872622,0.8003509461);(692.1950868,0.8312576326);(746.2240473,1.274325556);(747.2318719,1.257195596);(749.2111368,5.168437945);(750.2134589,2.756337069);(751.2128413,1.37324552)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.938789672);(59.01275342,1.125714833);(72.03897522,0.7201866796);(73.04679982,1.113684023);(89.04171392,1.059799217);(129.036628,1.146330137);(130.0444526,0.9933667256);(131.0522772,2.532721114);(143.0522772,1.092570594);(144.0601018,1.134328987);(160.0550159,0.912841531);(172.0550159,1.061728433);(189.0577546,0.7241596614);(215.0734038,0.9009007116);(260.0710566,0.8080777521);(261.0788812,0.9793792309);(274.0867058,0.7517596366);(275.0945304,0.7659634399);(377.1446175,1.23764909);(405.1395316,0.8204404128);(561.1606582,1.735933713);(574.1684828,0.7311990036);(575.1763074,1.150979502);(675.1923481,1.048138283);(691.1872622,0.7584273125);(692.1950868,0.7459669567);(746.2240473,0.9068494708);(747.2318719,0.8992411207);(749.2111368,5.323339083);(750.2134589,2.838946119);(751.2128413,1.4144025)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.82061897);(73.04679982,1.011228189);(89.04171392,0.9623006353);(130.0444526,0.9579614476);(131.0522772,1.471974135);(143.0522772,0.9920571367);(144.0601018,1.029973874);(159.0471913,0.7769011132);(160.0550159,0.8288626478);(161.0628405,1.546231146);(172.0550159,0.9640523691);(215.0734038,0.8180203506);(244.0761425,0.805391045);(245.0839671,0.9556599304);(259.063232,0.914401733);(260.0710566,0.9620652283);(261.0788812,1.06829629);(347.1340542,1.036554683);(358.0867058,0.8046769845);(399.0894445,0.8651283302);(405.1395316,0.7540428949);(406.1473562,0.7383150752);(415.0843586,1.015450118);(561.1606582,1.576232637);(575.1763074,1.045092588);(631.1661356,0.9004410101);(675.1923481,1.100709305);(746.2240473,0.736696025);(749.2111368,4.833606686);(750.2134589,2.577770968);(751.2128413,1.284281402)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.006247184);(56.99710422,1.063211938);(59.01275342,1.809528007);(73.04679982,1.02745001);(89.04171392,0.9777375757);(129.036628,0.7733470293);(130.0444526,1.143982785);(131.0522772,1.287372335);(143.0522772,1.007971422);(144.0601018,1.046496408);(160.0550159,1.055426808);(161.0628405,0.8636495463);(172.0550159,0.9795174102);(215.0734038,1.378959122);(231.0683179,0.9784918061);(333.118405,0.827226465);(358.0867058,0.8175853731);(363.1289683,0.7811290282);(377.1446175,0.7300065994);(405.1395316,0.7661390265);(406.1473562,0.7501589059);(561.1606582,2.29148347);(562.1631013,0.9189081953);(575.1763074,1.061857652);(675.1923481,0.9669795629);(691.1872622,0.6997012924);(746.2240473,0.8366309286);(747.2318719,0.829611703);(749.2111368,4.911145966);(750.2134589,2.619122803);(751.2128413,1.304883462)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9254532216);(59.01275342,1.109722923);(72.03897522,0.7099557043);(73.04679982,1.097863022);(89.04171392,1.044743704);(129.036628,1.130248661);(130.0444526,0.9792549532);(131.0522772,2.497145876);(143.0522772,1.077049531);(144.0601018,1.118214704);(160.0550159,0.8998736999);(172.0550159,1.046645514);(189.0577546,0.7138722459);(215.0734038,0.8881025119);(260.0710566,0.7965981958);(261.0788812,0.965466165);(274.0867058,0.7410801357);(275.0945304,0.7550821597);(377.1446175,1.220067042);(405.1395316,0.8087852325);(561.1606582,1.71127303);(574.1684828,0.7208115872);(575.1763074,1.134628682);(675.1923481,1.033248426);(691.1872622,0.7476530906);(692.1950868,0.7353697466);(746.2240473,0.893966763);(747.2318719,0.8864664972);(749.2111368,5.247715703);(750.2134589,2.798616037);(751.2128413,1.394309491)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8067748105);(73.04679982,0.9941683777);(89.04171392,0.9460662513);(130.0444526,0.9418002673);(131.0522772,1.447141362);(143.0522772,0.9753207489);(144.0601018,1.012597816);(159.0471913,0.7637944909);(160.0550159,0.8148794142);(161.0628405,1.520145629);(172.0550159,0.9477884326);(215.0734038,0.8042200308);(244.0761425,0.7918037864);(245.0839671,0.9395375776);(259.063232,0.898975422);(260.0710566,0.9458348156);(261.0788812,1.050273718);(347.1340542,1.019067604);(358.0867058,0.7911017724);(399.0894445,0.8505332805);(405.1395316,0.7413218995);(406.1473562,0.7258594142);(415.0843586,0.998319082);(561.1606582,1.549640983);(575.1763074,1.027461471);(631.1661356,0.8852502219);(675.1923481,1.082139913);(746.2240473,0.724267678);(749.2111368,4.752061871);(750.2134589,2.534282974);(751.2128413,1.262615078)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9859310247);(56.99710422,1.041723267);(59.01275342,1.772927602);(73.04679982,1.006423577);(89.04171392,0.9577284915);(129.036628,0.7575207317);(130.0444526,1.120571546);(131.0522772,1.260783762);(143.0522772,0.9873436118);(144.0601018,1.025080196);(160.0550159,1.033827839);(161.0628405,0.8455969593);(172.0550159,0.9594719023);(215.0734038,1.350739168);(231.0683179,0.9584672868);(333.118405,0.8102975422);(358.0867058,0.8008537521);(363.1289683,0.7651434745);(377.1446175,0.7150672497);(405.1395316,0.7504602384);(406.1473562,0.7348071458);(561.1606582,2.244588999);(562.1631013,0.9001030355);(575.1763074,1.040127077);(675.1923481,0.947190638);(691.1872622,0.6853821311);(746.2240473,0.8195095464);(747.2318719,0.8126339671);(749.2111368,4.810640947);(750.2134589,2.565523299);(751.2128413,1.278179442)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(72.03897522,0.7298939239);(73.04679982,1.128695135);(89.04171392,1.074084027);(130.0444526,0.7946209382);(131.0522772,1.34579388);(143.0522772,1.107297122);(144.0601018,1.149618368);(172.0550159,1.076039247);(189.0577546,0.7339204567);(201.0761518,0.8432658067);(203.091801,1.843490183);(215.0734038,0.9130437622);(232.0945397,0.8233708774);(233.1023643,0.7608871516);(286.047182,0.7144127738);(347.1340542,1.175154578);(363.1289683,0.8603518184);(399.0894445,0.7155222483);(415.0843586,0.8547305235);(449.1841413,1.115128824);(477.1790554,0.7390508474);(561.1606582,1.759331997);(562.1631013,0.7055100383);(574.1684828,0.7410546808);(575.1763074,1.166493312);(675.1923481,1.616389604);(676.1949143,0.7419302756);(691.1872622,0.7089431772);(749.2111368,5.395091247);(750.2134589,2.877211675);(751.2128413,1.433466933)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.6886465077);(72.03897522,0.7270106308);(73.04679982,1.124236461);(89.04171392,1.069841083);(130.0444526,0.9328901055);(131.0522772,1.494270105);(143.0522772,1.102922977);(144.0601018,1.145077041);(172.0550159,1.071788579);(189.0577546,0.7310212576);(215.0734038,1.508857956);(215.091801,0.8516435755);(231.0683179,1.070666362);(233.1023643,1.651685081);(286.047182,0.7115906357);(333.118405,0.9051517292);(347.1340542,0.6865715228);(429.1000078,0.7423926088);(449.1841413,1.110723741);(477.1790554,0.7361313817);(561.1606582,2.507342684);(562.1631013,1.005469937);(574.1684828,0.7381272994);(575.1763074,1.161885324);(631.1661356,0.8866768629);(632.1739602,0.7332688851);(675.1923481,1.491106585);(691.1872622,0.7061426456);(749.2111368,5.373779069);(750.2134589,2.865845852);(751.2128413,1.427804322)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(72.03897522,0.6920050139);(73.04679982,1.07010439);(89.04171392,1.018328154);(130.0444526,0.8964204625);(131.0522772,1.390742003);(143.0522772,1.049817152);(144.0601018,1.089941495);(172.0550159,1.020181878);(189.0577546,0.6958225288);(203.091801,1.548639351);(215.0734038,0.846135931);(231.0683179,1.019113696);(231.0867151,0.7316949817);(232.0945397,0.7806295638);(233.1023643,1.45624664);(286.047182,0.9569031281);(317.1234909,0.790780562);(332.1105804,0.7503386873);(333.118405,1.218000051);(419.173578,1.026459231);(477.1790554,0.709227622);(478.18688,0.6944335869);(561.1606582,2.386613944);(562.1631013,0.9570564838);(574.1684828,0.7025864141);(575.1763074,1.105940458);(675.1923481,1.532482562);(676.1949143,0.7034165567);(749.2111368,5.1150312);(750.2134589,2.727855158);(751.2128413,1.359055435)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.015916025);(56.99710422,1.073439114);(58.00492882,0.7708855698);(59.01275342,2.028452161);(71.01275342,0.6813236011);(72.02057802,1.152853856);(100.0154921,0.9280574192);(129.036628,0.7808820561);(130.0444526,0.9400352948);(131.0522772,0.9955726364);(143.03388,1.556347624);(159.0287941,1.104131182);(160.0550159,1.06571025);(161.0628405,0.8722497909);(245.0839671,0.6975016468);(261.0788812,0.9403431176);(274.0867058,0.7492737572);(275.0945304,0.7918095717);(291.0894445,0.6806701247);(333.1000078,0.8095490847);(430.1262296,0.6896621555);(633.200182,2.053213431);(634.2023983,0.998737202);(647.2158312,0.8772222572);(691.1872622,0.773941742);(692.1950868,0.8468681519);(746.2240473,1.00928928);(747.2318719,1.089976391);(749.2111368,5.298719125);(750.2134589,2.825816252);(751.2128413,1.407861017)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8102015786);(72.02057802,1.109438503);(100.0154921,0.8931076814);(130.0444526,0.7388070083);(131.0522772,1.160291717);(143.03388,0.9027340715);(159.0471913,0.7670387005);(160.0550159,0.8183406066);(161.0628405,1.526602432);(171.0287941,1.007759559);(172.0366187,1.207846581);(173.0444433,1.239380184);(187.0237082,1.008301647);(188.0315328,1.060854381);(189.0393574,1.177987808);(275.0945304,1.072472284);(291.0894445,0.8099296615);(333.1000078,0.7790622553);(471.1289683,0.8697373924);(487.1238824,1.027559306);(590.1817941,0.7241891278);(631.1661356,0.7786903174);(633.200182,1.380950764);(647.2158312,0.844186922);(691.1872622,0.7447958504);(692.1950868,0.8149759228);(746.2240473,0.8856555592);(747.2318719,0.9521324915);(749.2111368,5.099174528);(750.2134589,2.719398766);(751.2128413,1.354842344)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9108821502);(58.00492882,0.8092611705);(59.01275342,1.302129425);(71.01275342,0.7103267393);(72.02057802,1.200766081);(73.04679982,0.6987973498);(100.0154921,0.9666271789);(129.036628,1.112672109);(130.0444526,0.7398037906);(131.0522772,2.1411492);(143.03388,0.9770460013);(160.0550159,0.8857053729);(172.0366187,0.7910088317);(173.0444433,0.7473227256);(188.0315328,0.8756826836);(189.0393574,1.061310159);(201.0393574,0.767261516);(202.047182,0.8318531209);(305.1050937,1.118932205);(333.1000078,0.7270923366);(589.1739695,0.7808072604);(633.200182,1.494628888);(634.2023983,0.7270269382);(647.2158312,0.9136793244);(691.1872622,0.8061065051);(692.1950868,0.8820637125);(746.2240473,1.051235009);(747.2318719,1.13527545);(749.2111368,5.518932142);(750.2134589,2.943256242);(751.2128413,1.466371256)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.952903828);(56.99710422,0.789636936);(58.00492882,1.155884399);(59.01275342,1.696884965);(72.02057802,1.256160959);(87.00766752,0.9781855906);(88.01549212,1.043608878);(89.02331672,1.946835696);(100.0154921,1.011220539);(143.03388,1.022120013);(172.0366187,0.8275004001);(188.0315328,0.9160805063);(189.0393574,1.110271524);(202.047182,0.9669645228);(203.0550066,0.9321367131);(219.0499207,0.8278492142);(233.0655699,0.9033217451);(261.060484,0.9836546531);(559.1634062,0.8809917082);(589.1739695,0.8168282002);(633.200182,1.563580523);(647.2158312,0.955830044);(691.1872622,0.903093037);(692.1950868,1.056374723);(746.2240473,1.51149894);(747.2263905,0.8226647357);(747.2318719,1.589230539);(748.2342161,0.8652101951);(749.2111368,5.773536745);(750.2134589,3.079037326);(751.2128413,1.534019283)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8941485003);(56.99710422,0.7409485211);(58.00492882,1.084613443);(59.01275342,1.592256325);(72.02057802,1.178707026);(87.00766752,0.9178714086);(88.01549212,0.9792607458);(89.02331672,1.826795283);(100.0154921,0.9488694473);(143.03388,0.9590968674);(172.0366187,0.7764773527);(188.0315328,0.8595956767);(189.0393574,1.041813023);(202.047182,0.9073422234);(203.0550066,0.87466187);(219.0499207,0.7768046593);(233.0655699,0.8476236111);(261.060484,0.9230032529);(559.1634062,0.8266704273);(589.1739695,0.7664631926);(633.200182,1.467171334);(647.2158312,0.8968942881);(691.1872622,0.847409005);(692.1950868,0.9912394582);(746.2240473,1.418301062);(747.2263905,0.7719398518);(747.2318719,1.491239788);(748.2342161,0.8118619903);(749.2111368,5.417544846);(750.2134589,2.889186218);(751.2128413,1.439432817)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.548496333);(56.99710422,1.082650071);(58.00492882,0.7775865103);(59.01275342,1.804338706);(71.01275342,0.6873855305);(72.02057802,1.162875064);(73.04679982,0.7096624358);(89.04171392,1.697433926);(100.0154921,0.9361245796);(129.036628,0.7876698913);(130.0444526,0.9482065732);(131.0522772,1.004334732);(143.03388,1.569876211);(159.0287941,1.113728868);(160.0550159,1.074973961);(245.0839671,0.7035646958);(261.0788812,0.9485170717);(274.0867058,0.7557868365);(275.0945304,0.7986923946);(333.1000078,0.8165861087);(430.1262296,0.6956570596);(633.200182,2.071061036);(634.2023983,1.007418748);(647.2158312,0.8848475317);(691.1872622,0.7648619926);(692.1950868,0.8364790107);(746.2240473,1.01806255);(747.2318719,1.099451036);(749.2111368,5.344778363);(750.2134589,2.850379725);(751.2128413,1.420098881)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8075311056);(72.02057802,1.105781727);(89.04171392,1.424359628);(100.0154921,0.8901639449);(130.0444526,0.7363718561);(131.0522772,1.156467326);(143.03388,0.8997586059);(159.0471913,0.764510495);(160.0550159,0.8156433069);(161.0628405,1.521570659);(171.0287941,1.004437923);(172.0366187,1.203865446);(173.0444433,1.235295112);(187.0237082,1.004978224);(188.0315328,1.057357742);(189.0393574,1.17410509);(275.0945304,1.068937351);(291.0894445,0.8072600848);(333.1000078,0.7764944194);(471.1289683,0.8668706858);(487.1238824,1.024172409);(631.1661356,0.7761237075);(633.200182,1.376399067);(647.2158312,0.8414044313);(691.1872622,0.7273097871);(692.1950868,0.7954106454);(746.2240473,0.8827363854);(747.2318719,0.9489942057);(749.2111368,5.082367343);(750.2134589,2.710435465);(751.2128413,1.350376702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9128355434);(58.00492882,0.8109966368);(59.01275342,1.304921851);(72.02057802,1.203341132);(73.04679982,0.7343574777);(89.04171392,1.756501731);(100.0154921,0.9687001177);(129.036628,1.1150288);(130.0444526,0.7413903051);(131.0522772,2.145682313);(143.03388,0.9791412834);(160.0550159,0.8876047743);(172.0366187,0.7927051557);(173.0444433,0.7489253645);(188.0315328,0.8775605913);(189.0393574,1.063586146);(201.0393574,0.7689069138);(202.047182,0.8336370358);(305.1050937,1.121331763);(333.1000078,0.7286515912);(589.1739695,0.7824817071);(633.200182,1.497834131);(634.2023983,0.7285860526);(647.2158312,0.9156387161);(691.1872622,0.791477885);(692.1950868,0.8655870531);(746.2240473,1.05348939);(747.2318719,1.137710056);(749.2111368,5.530767531);(750.2134589,2.949568076);(751.2128413,1.4695159)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9037978229);(56.99710422,0.7489445657);(58.00492882,1.096318194);(59.01275342,1.609439371);(72.02057802,1.1914272);(87.00766752,0.9277767402);(88.01549212,0.9898285685);(89.02331672,1.846509388);(100.0154921,0.9591092983);(143.03388,0.969447089);(172.0366187,0.7848568115);(188.0315328,0.8688721179);(189.0393574,1.053055887);(202.047182,0.9171339278);(203.0550066,0.8841009);(219.0499207,0.7851876502);(233.0655699,0.8567708542);(261.060484,0.9329639654);(559.1634062,0.8355915513);(589.1739695,0.7747345822);(633.200182,1.483004508);(647.2158312,0.9065732422);(691.1872622,0.8565539321);(692.1950868,1.001936551);(746.2240473,1.433606846);(747.2263905,0.7802703435);(747.2318719,1.507332701);(748.2342161,0.8206233071);(749.2111368,5.476009002);(750.2134589,2.920365256);(751.2128413,1.454966648)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.007737829);(56.99710422,1.064788647);(58.00492882,0.7645936817);(59.01275342,2.012073316);(72.02057802,1.143444382);(73.04679982,0.6978045624);(89.04171392,1.669071207);(100.0154921,0.9204827107);(129.036628,0.7745085777);(130.0444526,0.9323628242);(131.0522772,0.9873470218);(143.03388,1.543644876);(159.0287941,1.095119378);(160.0550159,1.057012033);(161.0628405,0.8649750803);(245.0839671,0.6918087106);(261.0788812,0.9326681345);(274.0867058,0.7431582624);(275.0945304,0.785346904);(333.1000078,0.802941629);(430.1262296,0.6840332044);(633.200182,2.036455315);(634.2023983,0.9905856125);(647.2158312,0.87006246);(691.1872622,0.7520817802);(692.1950868,0.822502137);(746.2240473,1.001051565);(747.2318719,1.081080116);(749.2111368,5.255471529);(750.2134589,2.802752233);(751.2128413,1.396370202)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8028040688);(72.02057802,1.099308824);(89.04171392,1.416021868);(100.0154921,0.884953201);(130.0444526,0.7320613635);(131.0522772,1.149697724);(143.03388,0.8944916978);(159.0471913,0.7600352874);(160.0550159,0.8108687837);(161.0628405,1.512663856);(171.0287941,0.9985582551);(172.0366187,1.196818391);(173.0444433,1.228064077);(187.0237082,0.9990953934);(188.0315328,1.051168297);(189.0393574,1.167232243);(275.0945304,1.062680123);(291.0894445,0.8025346344);(333.1000078,0.7719490617);(471.1289683,0.8617962934);(487.1238824,1.018177221);(631.1661356,0.7715805198);(633.200182,1.368342054);(647.2158312,0.8364791105);(691.1872622,0.723052341);(692.1950868,0.7907545579);(746.2240473,0.8775691201);(747.2318719,0.9434390877);(749.2111368,5.052616739);(750.2134589,2.694569416);(751.2128413,1.342472015)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.904575904);(58.00492882,0.8036584697);(59.01275342,1.293114484);(72.02057802,1.192452902);(73.04679982,0.7277127672);(89.04171392,1.740608319);(100.0154921,0.9599349971);(129.036628,1.105063059);(130.0444526,0.7346819592);(131.0522772,2.126513083);(143.03388,0.9702816876);(160.0550159,0.8795734313);(172.0366187,0.785532496);(173.0444433,0.7421488389);(188.0315328,0.8696201314);(189.0393574,1.053962465);(201.0393574,0.7619495885);(202.047182,0.8260940108);(305.1050937,1.111185581);(333.1000078,0.7220585094);(589.1739695,0.7754015526);(633.200182,1.48428123);(634.2023983,0.7219935639);(647.2158312,0.9073537127);(691.1872622,0.78431633);(692.1950868,0.8577549337);(746.2240473,1.043957068);(747.2318719,1.127415677);(749.2111368,5.480723308);(750.2134589,2.922879403);(751.2128413,1.456219231)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7053301327);(72.02057802,1.192517963);(73.04679982,0.7277524716);(89.04171392,1.205504314);(100.0154921,0.9599873717);(130.0444526,0.6764817209);(131.0522772,1.079769314);(143.03388,0.9484634088);(159.0287941,1.142118979);(203.091801,1.553053942);(231.0867151,0.7337807703);(232.0945397,0.7828548466);(233.1023643,1.460397854);(245.0839671,1.14115747);(259.063232,0.755874256);(260.0710566,0.8471148508);(261.0788812,1.375100578);(347.1340542,1.117409667);(358.0867058,0.7982447936);(399.0894445,0.6615570535);(405.1395316,0.7426289232);(415.0843586,0.670158695);(633.200182,2.123854542);(634.2023983,1.033098903);(647.2158312,0.9074032184);(675.1923481,0.940217794);(691.1872622,0.7275903295);(692.1950868,0.730952676);(749.2111368,5.481022339);(750.2134589,2.923038877);(751.2128413,1.456298683)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7321932795);(72.02057802,1.236832423);(73.04679982,0.7547960541);(89.04171392,1.805388541);(100.0154921,0.995660899);(129.036628,0.6493985032);(130.0444526,0.6928320232);(131.0522772,1.15273972);(143.03388,1.669718319);(159.0287941,1.184560592);(215.091801,0.843396952);(233.1023643,1.634987292);(245.0839671,0.7483105057);(261.0788812,1.008841538);(274.0867058,0.6555087554);(275.0945304,0.7401246966);(377.1446175,1.022752761);(405.1395316,0.6641711665);(501.1395316,0.6572178581);(631.1661356,0.7548536046);(633.200182,2.202777854);(634.2023983,1.071489285);(647.2158312,0.9411226968);(675.1923481,0.8574436517);(691.1872622,0.7546278867);(692.1950868,0.7581151794);(746.2240473,0.6773785161);(747.2318719,0.7739723507);(749.2111368,5.684699393);(750.2134589,3.03166021);(751.2128413,1.510415344)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7263281236);(72.02057802,1.227163258);(73.04679982,0.7488952971);(89.04171392,1.580711417);(100.0154921,0.9878771368);(131.0522772,0.9926582861);(143.03388,0.9985250026);(159.0287941,0.7039357363);(173.0444433,0.7916705894);(189.0393574,0.6910512572);(201.0761518,0.8253029799);(203.091801,1.804174265);(232.0945397,0.8055985185);(233.1023643,0.7439943227);(275.0945304,1.194054683);(291.0894445,0.948222493);(377.1446175,1.014757204);(405.1395316,0.6589788863);(487.1238824,0.7595499011);(589.1739695,0.6614871249);(590.1817941,0.6343836697);(633.200182,1.527486232);(634.2023983,0.7430096171);(647.2158312,0.9337652971);(675.1923481,0.967533209);(691.1872622,0.7487284445);(692.1950868,0.7521884746);(747.2318719,0.6608539622);(749.2111368,5.640258211);(750.2134589,3.007959648);(751.2128413,1.498607394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7072396007);(72.02057802,1.195670305);(73.04679982,0.7296762369);(89.04171392,1.208690984);(100.0154921,0.9625250345);(130.0444526,0.6782699554);(131.0522772,1.082623612);(143.03388,0.9509706088);(159.0287941,1.145138094);(203.091801,1.557159337);(231.0867151,0.735720471);(232.0945397,0.7849242714);(233.1023643,1.464258319);(245.0839671,1.144174044);(259.063232,0.7578723594);(260.0710566,0.8493541426);(261.0788812,1.378735565);(347.1340542,1.120363465);(358.0867058,0.8003549006);(399.0894445,0.6633058356);(405.1395316,0.7445920135);(415.0843586,0.671930215);(633.200182,2.12946881);(634.2023983,1.035829831);(647.2158312,0.9098018786);(675.1923481,0.9427031972);(691.1872622,0.7295136662);(692.1950868,0.7328849009);(749.2111368,5.495511058);(750.2134589,2.930765736);(751.2128413,1.460148312)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7342507744);(72.02057802,1.240223543);(73.04679982,0.7568655376);(89.04171392,1.810338516);(100.0154921,0.9983907805);(129.036628,0.65117901);(130.0444526,0.694731615);(131.0522772,1.155900277);(143.03388,1.674296317);(159.0287941,1.187808394);(215.091801,0.8456438349);(233.1023643,1.639535423);(245.0839671,0.7503622073);(261.0788812,1.011607558);(274.0867058,0.6573060151);(275.0945304,0.7421539545);(377.1446175,1.025556923);(405.1395316,0.6659921766);(501.1395316,0.6590198038);(631.1661356,0.7569232459);(633.200182,2.208817383);(634.2023983,1.074427071);(647.2158312,0.9437030467);(675.1923481,0.8597945722);(691.1872622,0.7566969091);(692.1950868,0.7601937632);(746.2240473,0.6792357379);(747.2318719,0.7760944113);(749.2111368,5.700285579);(750.2134589,3.03997235);(751.2128413,1.514556568)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.530949379);(56.99710422,1.07031525);(58.00492882,0.7686132927);(59.01275342,1.78369713);(71.01275342,0.6792685289);(72.02057802,1.149455682);(73.04679982,0.7014730505);(89.04171392,1.677845824);(100.0154921,0.9253218593);(129.036628,0.7785803132);(130.0444526,0.9372644287);(131.0522772,0.992601826);(143.03388,1.551760103);(159.0287941,1.100876624);(160.0550159,1.062568942);(245.0839671,0.6954456775);(261.0788812,0.9375713441);(274.0867058,0.7470651835);(275.0945304,0.7894756186);(333.1000078,0.8071628423);(430.1262296,0.687629294);(633.200182,2.047161339);(634.2023983,0.9957933051);(647.2158312,0.87463654);(691.1872622,0.7560356138);(692.1950868,0.8268261835);(746.2240473,1.006314279);(747.2318719,1.086763555);(749.2111368,5.283100519);(750.2134589,2.817486822);(751.2128413,1.403711179)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9958273411);(56.99710422,1.052190619);(58.00492882,0.7554327987);(59.01275342,1.988221048);(72.02057802,1.129744347);(73.04679982,0.6894439048);(89.04171392,1.64907344);(100.0154921,0.9094540629);(129.036628,0.7652289006);(130.0444526,0.9211918363);(131.0522772,0.9753734532);(143.03388,1.525149889);(159.0287941,1.081998343);(160.0550159,1.044347577);(161.0628405,0.8543875652);(245.0839671,0.6835198916);(261.0788812,0.9214934886);(274.0867058,0.7342542052);(275.0945304,0.7759373689);(333.1000078,0.7933212849);(430.1262296,0.6758375467);(633.200182,2.012055782);(634.2023983,0.9787170356);(647.2158312,0.8596379161);(691.1872622,0.743070807);(692.1950868,0.8126474311);(746.2240473,0.9890575919);(747.2318719,1.068127291);(749.2111368,5.192503758);(750.2134589,2.769171409);(751.2128413,1.379639768)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7310336247);(72.02057802,1.234920916);(73.04679982,0.7536295278);(89.04171392,1.590704073);(100.0154921,0.9941221196);(131.0522772,0.9989334935);(143.03388,1.004837297);(159.0287941,0.7083857497);(173.0444433,0.7966752292);(189.0393574,0.6954198199);(201.0761518,0.8304512632);(203.091801,1.815442305);(232.0945397,0.8106912053);(233.1023643,0.748832981);(275.0945304,1.201603042);(291.0894445,0.9542167943);(377.1446175,1.021172112);(405.1395316,0.6631446996);(487.1238824,0.7643514861);(589.1739695,0.6656687944);(590.1817941,0.6383940015);(633.200182,1.537142417);(634.2023983,0.7477066408);(647.2158312,0.9396682055);(675.1923481,0.9736495852);(691.1872622,0.7534616203);(692.1950868,0.7569435235);(747.2318719,0.6650316291);(749.2111368,5.675913774);(750.2134589,3.026974823);(751.2128413,1.508081019)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.798743283);(72.02057802,1.093748242);(89.04171392,1.408859272);(100.0154921,0.8804768842);(130.0444526,0.7283584122);(131.0522772,1.143882263);(143.03388,0.8899671328);(159.0471913,0.7561908369);(160.0550159,0.8067672046);(161.0628405,1.50501242);(171.0287941,0.9935072952);(172.0366187,1.190764581);(173.0444433,1.221852219);(187.0237082,0.9940417165);(188.0315328,1.045851222);(189.0393574,1.161328087);(275.0945304,1.057304818);(291.0894445,0.7984752115);(333.1000078,0.7680443483);(471.1289683,0.8574371101);(487.1238824,1.013027024);(631.1661356,0.7676776706);(633.200182,1.361420634);(647.2158312,0.8322479878);(691.1872622,0.7193949596);(692.1950868,0.7867547216);(746.2240473,0.8731301538);(747.2318719,0.9386669345);(749.2111368,5.027059328);(750.2134589,2.680939603);(751.2128413,1.335681453)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7896659059);(72.02057802,1.081318259);(89.04171392,1.392848186);(100.0154921,0.8704706395);(130.0444526,0.7200809292);(131.0522772,1.130882528);(143.03388,0.8798530356);(159.0471913,0.7475970503);(160.0550159,0.797598639);(161.0628405,1.487908595);(171.0287941,0.9822165081);(172.0366187,1.177232049);(173.0444433,1.207966389);(187.0237082,0.9827448559);(188.0315328,1.033965569);(189.0393574,1.148130088);(275.0945304,1.045289);(291.0894445,0.789400881);(333.1000078,0.7593158515);(471.1289683,0.8476927027);(487.1238824,1.001514403);(631.1661356,0.758953341);(633.200182,1.345948668);(647.2158312,0.8227898441);(691.1872622,0.7112193424);(692.1950868,0.7778135894);(746.2240473,0.8632074016);(747.2318719,0.9279993847);(749.2111368,4.96992894);(750.2134589,2.650471867);(751.2128413,1.320502002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9049779183);(58.00492882,0.804015634);(59.01275342,1.293689174);(72.02057802,1.192982855);(73.04679982,0.7280361794);(89.04171392,1.741381886);(100.0154921,0.9603616143);(129.036628,1.105548162);(130.0444526,0.7350084687);(131.0522772,2.127446189);(143.03388,0.9707129031);(160.0550159,0.8799643339);(172.0366187,0.7858816047);(173.0444433,0.7424786668);(188.0315328,0.8700066106);(189.0393574,1.05443087);(201.0393574,0.7622882164);(202.047182,0.8264611459);(305.1050937,1.111679417);(333.1000078,0.7223794088);(589.1739695,0.7757461588);(633.200182,1.484940878);(634.2023983,0.7223144344);(647.2158312,0.9077569615);(691.1872622,0.7846648982);(692.1950868,0.8581361397);(746.2240473,1.044421026);(747.2318719,1.127916726);(749.2111368,5.483159067);(750.2134589,2.924178398);(751.2128413,1.456866409)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8932797802);(58.00492882,0.7936225783);(59.01275342,1.276966385);(72.02057802,1.17756184);(73.04679982,0.7186252672);(89.04171392,1.718872026);(100.0154921,0.9479475624);(129.036628,1.091430166);(130.0444526,0.7255074296);(131.0522772,2.10028981);(143.03388,0.958165046);(160.0550159,0.8685895323);(172.0366187,0.7757229574);(173.0444433,0.7328810647);(188.0315328,0.8587605268);(189.0393574,1.040800838);(201.0393574,0.7524345474);(202.047182,0.8157779498);(305.1050937,1.097309365);(333.1000078,0.7130416185);(589.1739695,0.7657185266);(633.200182,1.465745887);(634.2023983,0.7129774839);(647.2158312,0.8960229003);(691.1872622,0.7745219785);(692.1950868,0.8470434988);(746.2240473,1.030920386);(747.2318719,1.113336784);(749.2111368,5.412281369);(750.2134589,2.886379197);(751.2128413,1.43803432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9005505592);(56.99710422,0.7462536758);(58.00492882,1.092379222);(59.01275342,1.603656801);(72.02057802,1.18714651);(87.00766752,0.9244433224);(88.01549212,0.9862722042);(89.02331672,1.839875047);(100.0154921,0.9556633055);(143.03388,0.9659639534);(172.0366187,0.7820368921);(188.0315328,0.8657503391);(189.0393574,1.049272353);(202.047182,0.9138387487);(203.0550066,0.8809244056);(219.0499207,0.7823665421);(233.0655699,0.8536925541);(261.060484,0.9296119104);(559.1634062,0.8325893466);(589.1739695,0.7719510311);(633.200182,1.477676208);(647.2158312,0.9033160067);(691.1872622,0.8440520673);(692.1950868,0.9596530329);(746.2240473,1.428456027);(747.2263905,0.7774669028);(747.2318719,1.501916991);(748.2342161,0.817674882);(749.2111368,5.456334198);(750.2134589,2.909872648);(751.2128413,1.449739085)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7339906427);(72.02057802,1.239794823);(73.04679982,0.7566039045);(89.04171392,1.253296012);(100.0154921,0.998045657);(130.0444526,0.703300547);(131.0522772,1.122576303);(143.03388,0.9860648315);(159.0287941,1.187397793);(203.091801,1.614624096);(231.0867151,0.7628711924);(232.0945397,0.8138907894);(233.1023643,1.518294697);(245.0839671,1.186398166);(259.063232,0.7858405649);(260.0710566,0.8806983537);(261.0788812,1.429615847);(347.1340542,1.161708891);(358.0867058,0.8298908641);(399.0894445,0.6877841976);(405.1395316,0.7720701266);(415.0843586,0.6967268474);(633.200182,2.208053839);(634.2023983,1.074055663);(647.2158312,0.9433768277);(675.1923481,0.9774923229);(691.1872622,0.7564353343);(692.1950868,0.7599309796);(749.2111368,5.698315106);(750.2134589,3.038921493);(751.2128413,1.514033017)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.8927054386);(71.01275342,0.7676330556);(72.02057802,1.295184361);(73.04679982,0.7904062239);(89.04171392,1.890564122);(100.0154921,1.042634719);(129.036628,0.6800361713);(130.0444526,0.725518821);(131.0522772,1.207124288);(159.0287941,1.240446422);(215.091801,0.8820126227);(233.1023643,1.713295162);(245.0839671,0.7836146969);(261.0788812,1.0564372);(274.0867058,0.6864346962);(275.0945304,0.7750426933);(377.1446175,1.071004735);(405.1395316,0.6955057871);(501.1395316,0.6882244319);(631.1661356,0.7904664896);(633.200182,2.30670168);(634.2023983,1.122040576);(647.2158312,0.9855234841);(675.1923481,0.8978965845);(691.1872622,0.7902301226);(692.1950868,0.7938819407);(746.2240473,0.7093362401);(747.2318719,0.81048723);(749.2111368,5.952895166);(750.2134589,3.174689488);(751.2128413,1.581674523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.031901218);(56.99710422,1.090347833);(58.00492882,0.7831876989);(59.01275342,2.060468699);(71.01275342,0.6924543289);(72.02057802,1.171251602);(100.0154921,0.9428677654);(129.036628,0.7933437135);(130.0444526,0.9550367892);(131.0522772,1.011660154);(143.03388,1.5811845);(159.0287941,1.121751391);(160.0550159,1.08271732);(161.0628405,0.8864805718);(245.0839671,0.7086326831);(261.0788812,0.9553495243);(274.0867058,0.7612309955);(275.0945304,0.8044456152);(291.0894445,0.6915325563);(333.1000078,0.8224682231);(430.1262296,0.7006680858);(633.200182,2.085979509);(634.2023983,1.014675487);(647.2158312,0.8912213536);(691.1872622,0.7862926428);(692.1950868,0.8603828443);(746.2240473,1.025395959);(747.2318719,1.107370711);(749.2111368,5.383278403);(750.2134589,2.870911864);(751.2128413,1.430328279)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7626920423);(72.02057802,1.287056442);(73.04679982,0.785446036);(89.04171392,1.657859946);(100.0154921,1.036091673);(131.0522772,1.041106172);(143.03388,1.047259221);(159.0287941,0.7382921695);(173.0444433,0.8303090281);(189.0393574,0.7247788479);(201.0761518,0.8650292429);(203.091801,1.891127282);(232.0945397,0.8449167265);(233.1023643,0.781392881);(275.0945304,1.252331963);(291.0894445,0.9945016363);(377.1446175,1.064283654);(405.1395316,0.6911411462);(487.1238824,0.7966206508);(589.1739695,0.6937718024);(590.1817941,0.6653455304);(633.200182,1.602037041);(634.2023983,0.7792730983);(647.2158312,0.9793388395);(675.1923481,1.014754835);(691.1872622,0.7852710399);(692.1950868,0.788899941);(747.2318719,0.6931077374);(749.2111368,5.91553782);(750.2134589,3.15476675);(751.2128413,1.571748737)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8169985465);(72.02057802,1.118745839);(100.0154921,0.9006001676);(130.0444526,0.7450050307);(131.0522772,1.170025672);(143.03388,0.9103073158);(159.0471913,0.773473565);(160.0550159,0.8252058546);(161.0628405,1.539409452);(171.0287941,1.016213887);(172.0366187,1.217979484);(173.0444433,1.24977763);(187.0237082,1.016760522);(188.0315328,1.069754133);(189.0393574,1.18787022);(275.0945304,1.081469501);(291.0894445,0.8167243482);(333.1000078,0.7855979881);(471.1289683,0.8770338199);(487.1238824,1.036179738);(590.1817941,0.7302645174);(631.1661356,0.78522293);(633.200182,1.392535878);(647.2158312,0.8512690007);(691.1872622,0.7510441145);(692.1950868,0.8218129437);(746.2240473,0.8930855279);(747.2318719,0.9601201505);(749.2111368,5.141952679);(750.2134589,2.74221243);(751.2128413,1.366208428)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9227610593);(58.00492882,0.8198148298);(59.01275342,1.31911063);(71.01275342,0.719817177);(72.02057802,1.216425397);(73.04679982,0.7079104389);(100.0154921,0.9792330647);(129.036628,1.127001702);(130.0444526,0.749451649);(131.0522772,2.168712154);(143.03388,0.9897877601);(160.0550159,0.897255949);(172.0366187,0.8013244604);(173.0444433,0.7570686392);(188.0315328,0.8871025528);(189.0393574,1.075150815);(201.0393574,0.7772674535);(202.047182,0.8427014041);(305.1050937,1.133524317);(333.1000078,0.7365744235);(589.1739695,0.7909898493);(633.200182,1.5141205);(634.2023983,0.7365081723);(647.2158312,0.9255947117);(691.1872622,0.8166190241);(692.1950868,0.8935667974);(746.2240473,1.064944274);(747.2318719,1.150080695);(749.2111368,5.590905111);(750.2134589,2.981639553);(751.2128413,1.485494356)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7222773637);(72.02057802,1.220483243);(73.04679982,0.7448187147);(89.04171392,1.233774131);(100.0154921,0.982499666);(130.0444526,0.6923456333);(131.0522772,1.105090569);(143.03388,0.970705459);(159.0287941,1.168902371);(203.091801,1.589474012);(231.0867151,0.7509883806);(232.0945397,0.8012132742);(233.1023643,1.494645082);(245.0839671,1.167918315);(259.063232,0.7735999722);(260.0710566,0.8669802151);(261.0788812,1.407347532);(347.1340542,1.143613611);(358.0867058,0.8169641249);(399.0894445,0.6770709733);(405.1395316,0.7600440282);(415.0843586,0.6858743286);(633.200182,2.173660237);(634.2023983,1.057325708);(647.2158312,0.928682382);(675.1923481,0.9622664795);(691.1872622,0.7446527702);(692.1950868,0.7480939658);(749.2111368,5.609555684);(750.2134589,2.991585937);(751.2128413,1.490449783)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.8761908238);(71.01275342,0.7589672735);(72.02057802,1.280927631);(73.04679982,0.7817058346);(89.04171392,1.869753755);(100.0154921,1.031157927);(130.0444526,0.7175326792);(131.0522772,1.193836878);(143.03388,0.8990732791);(159.0287941,1.226792219);(215.091801,0.8725871279);(233.1023643,1.694153551);(245.0839671,0.7749890653);(261.0788812,1.044808478);(274.0867058,0.6788787726);(275.0945304,0.766511418);(377.1446175,1.059215661);(405.1395316,0.6878500136);(501.1395316,0.6806488078);(631.1661356,0.781765437);(633.200182,2.281310682);(634.2023983,1.109689725);(647.2158312,0.9746753434);(675.1923481,0.8880129961);(691.1872622,0.7815316718);(692.1950868,0.7851432925);(746.2240473,0.701528228);(747.2318719,0.8015657993);(749.2111368,5.887368727);(750.2134589,3.139744122);(751.2128413,1.564264255)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.7527607162);(72.02057802,1.270712168);(73.04679982,0.7754716911);(89.04171392,1.636806855);(100.0154921,1.02293439);(131.0522772,1.02788521);(143.03388,1.033960121);(159.0287941,0.7289166295);(173.0444433,0.81976497);(189.0393574,0.715574913);(201.0761518,0.8541931481);(203.091801,1.867408234);(232.0945397,0.8341871659);(233.1023643,0.7711777107);(275.0945304,1.236428654);(291.0894445,0.9818725034);(377.1446175,1.050768362);(405.1395316,0.6823643749);(487.1238824,0.7865043999);(589.1739695,0.6849616246);(590.1817941,0.6568963365);(633.200182,1.581692842);(634.2023983,0.7693771432);(647.2158312,0.9669022583);(675.1923481,1.001868508);(691.1872622,0.7752989172);(692.1950868,0.7788817351);(747.2318719,0.6843059926);(749.2111368,5.840416664);(750.2134589,3.114704504);(751.2128413,1.551789168)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.01275342,0.9024228061);(71.03115062,0.8453198854);(72.02057802,1.515994649);(73.02840262,1.335893481);(73.04679982,2.698947901);(89.04171392,1.322648647);(100.0154921,1.220388928);(143.03388,1.20573903);(159.0287941,0.6836121459);(203.091801,1.063787405);(245.0839671,0.6955843398);(261.0788812,0.9930857601);(285.0393574,0.6869046923);(286.047182,0.8635106387);(305.1418881,2.681467669);(306.1433182,0.7821981017);(347.1340542,1.321347004);(363.1289683,0.7212066228);(449.1841413,0.9135120041);(477.1790554,0.8932906755);(633.200182,2.699961108);(634.2023983,1.313332341);(646.2080066,0.6963964313);(647.2158312,1.15354105);(675.1923481,1.69721772);(676.1949143,0.7790307533);(691.1872622,0.8061557318);(691.2056594,0.7545061065);(749.2111368,6.967778092);(750.2134589,3.715928342);(751.2128413,1.851327258)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9206002986);(56.99710422,0.7628681696);(58.00492882,0.9087876737);(59.01275342,1.427242359);(73.04679982,1.092106011);(87.00766752,0.9450250071);(88.01549212,1.008230439);(89.02331672,1.880837783);(89.04171392,1.039265242);(143.0522772,1.071401662);(144.0601018,1.112350972);(172.0550159,1.041157079);(215.0734038,0.8834454498);(260.0710566,0.7924209671);(261.0788812,0.9604034207);(274.0867058,0.7626763978);(275.0945304,0.8187418484);(291.0894445,0.9352719063);(305.1050937,0.8744126783);(333.1000078,0.918276947);(633.200182,1.510574997);(634.2023983,0.7347835461);(647.2158312,1.001387625);(763.226786,0.9688528779);(764.2346106,1.020748619);(818.2635711,1.144248842);(819.2713957,1.128866121);(821.2506606,6.293892236);(822.2528211,3.894144272);(823.2521395,2.184236207);(824.2529374,0.8127995235)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8790665881);(56.99710422,0.7284506859);(58.00492882,0.8677869004);(59.01275342,1.362851036);(73.04679982,1.042834666);(87.00766752,0.9023893539);(88.01549212,0.9627432158);(89.02331672,1.795982095);(89.04171392,0.9923778558);(143.0522772,1.023064412);(144.0601018,1.062166257);(172.0550159,0.9941843409);(215.0734038,0.8435880137);(260.0710566,0.7566701824);(261.0788812,0.9170739566);(274.0867058,0.7282675661);(275.0945304,0.7818035735);(291.0894445,0.893076273);(305.1050937,0.8349627639);(333.1000078,0.8768480566);(334.1078324,0.8585635639);(633.200182,1.442424047);(647.2158312,0.9562091218);(763.226786,0.9251422089);(764.2346106,0.9746966272);(818.2635711,1.092625026);(819.2713957,1.07793631);(821.2506606,6.009937627);(822.2528211,3.718456451);(823.2521395,2.085692426);(824.2529374,0.776129342)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9005317902);(59.01275342,1.079839313);(73.04679982,1.068298786);(89.04171392,1.016609912);(129.036628,1.10018282);(130.0444526,0.9528847007);(131.0522772,2.430637899);(143.0522772,1.048045779);(144.0601018,1.088102419);(160.0550159,0.8756410968);(172.0550159,1.018460509);(189.0577546,0.6946484561);(215.0734038,0.8641868938);(260.0710566,0.7751466877);(261.0788812,0.9394672293);(274.0867058,0.7211236676);(275.0945304,0.7347486325);(377.1446175,1.187211986);(405.1395316,0.787005541);(633.200182,1.47764541);(634.2023983,0.7187657262);(647.2158312,0.9795580039);(747.2318719,0.8975321248);(763.226786,0.8972827255);(764.2346106,0.8857675607);(818.2635711,0.7733541236);(819.2713957,0.7668648989);(821.2506606,6.156689338);(822.2528211,3.809254372);(823.2521395,2.13662123);(824.2529374,0.7950810044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7933857687);(73.04679982,0.9776693971);(89.04171392,0.9303655621);(130.0444526,0.9261703753);(131.0522772,1.42312495);(143.0522772,0.959134559);(144.0601018,0.9957929847);(159.0471913,0.7511187402);(160.0550159,0.8013558704);(161.0628405,1.494917655);(172.0550159,0.9320591625);(215.0734038,0.7908733875);(244.0761425,0.7786632002);(245.0839671,0.9239452367);(259.063232,0.8840562409);(260.0710566,0.9301379673);(261.0788812,1.032843627);(347.1340542,1.002155402);(405.1395316,0.7290190986);(406.1473562,0.713813225);(471.1289683,0.7477473559);(487.1238824,0.8777538635);(633.200182,1.352289001);(647.2158312,0.8964569613);(747.2318719,0.9499837236);(763.226786,0.8211615263);(764.2346106,0.8106232533);(821.2506606,5.634385094);(822.2528211,3.486095347);(823.2521395,1.955360446);(824.2529374,0.7276301131)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9683605824);(59.01275342,1.74127586);(73.04679982,0.9882480038);(89.04171392,0.9404323304);(129.036628,0.7438402359);(130.0444526,1.10033451);(131.0522772,1.23780796);(143.0522772,0.9695126145);(144.0601018,1.006567693);(159.0471913,0.9516066131);(160.0550159,1.015157356);(161.0628405,0.8300041247);(172.0550159,0.9421442559);(215.0734038,1.326345404);(231.0683179,0.9411577834);(333.118405,0.7956639201);(363.1289683,0.7513253153);(405.1395316,0.7369072521);(406.1473562,0.7215368475);(633.200182,1.955817464);(634.2023983,0.9513612333);(647.2158312,0.9061568308);(747.2318719,0.830277393);(763.226786,0.8300466819);(764.2346106,0.8193943824);(818.2635711,0.715404416);(819.2713957,0.7094014481);(821.2506606,5.69535043);(822.2528211,3.523815696);(823.2521395,1.976517893);(824.2529374,0.7355032375)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8887478322);(56.99710422,0.7364731828);(58.00492882,0.8773439203);(59.01275342,1.377860244);(73.04679982,1.054319503);(87.00766752,0.9123274539);(88.01549212,0.9733459987);(89.02331672,1.815761417);(89.04171392,1.003307008);(143.0522772,1.034331518);(144.0601018,1.073863996);(172.0550159,1.005133388);(215.0734038,0.852878529);(260.0710566,0.7650034633);(261.0788812,0.9271737795);(274.0867058,0.7362880462);(275.0945304,0.7904136508);(291.0894445,0.9029118072);(305.1050937,0.8441582884);(333.1000078,0.8865048679);(334.1078324,0.8680190063);(633.200182,1.4583096);(647.2158312,0.966739944);(763.226786,0.9353308883);(764.2346106,0.9854310541);(818.2635711,1.10465821);(819.2713957,1.089807726);(821.2506606,6.076125643);(822.2528211,3.759408166);(823.2521395,2.108662356);(824.2529374,0.7846769284)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.2245002241);(43.01838972,0.3388915183);(57.03403978,0.1953839221);(61.0289544,1.443534009);(63.04460446,0.2332667719);(87.04460446,0.1922706199);(103.0395191,0.7018928126);(105.0551691,0.5433248102);(107.0708192,0.5141734148);(123.0657338,0.226769046);(147.0657338,0.2894618568);(267.1079926,0.2434829732);(285.1701989,0.6324819202);(287.185849,0.6209294982);(301.1651135,0.9473866558);(303.1807636,0.9470843138);(343.1756782,0.1922731175);(345.1913283,0.1922731175);(347.2069783,0.1922731175);(447.2230223,1.035609608);(449.2386724,1.016100616);(493.2285016,0.2030321882);(495.2441517,0.2030321882);(507.2441517,0.4783121424);(509.2598018,0.3180470114);(521.2598018,0.2483937838);(523.2754518,0.2717170024);(533.2598018,2.457829185);(550.1322555,55.12040601);(551.2703664,28.47476848);(551.2703664,1.30109806)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,2.779573188);(45.03403978,1.124084522);(57.03403978,2.142912327);(61.0289544,4.747571838);(73.0289544,1.166175771);(75.04460446,0.9184268248);(101.023869,0.6920308101);(119.0344337,0.5225164268);(147.0657338,0.5819642792);(265.0923425,0.9553755257);(271.1545488,0.8575788102);(273.1701989,0.8041728689);(275.185849,0.7780969538);(285.1701989,0.5112369261);(301.1651135,0.6373573785);(303.1807636,0.6347110003);(447.2230223,0.5635107118);(449.2386724,0.5315119764);(503.2492371,1.097483157);(505.2648871,1.213115117);(507.2441517,0.7875033865);(509.2598018,0.7362117994);(521.2598018,3.010556799);(523.2754518,3.124271047);(533.2598018,2.920612775);(533.2598018,12.10272004);(537.2547164,2.581645624);(539.2703664,2.826389919);(550.1322555,12.8536961);(551.2703664,34.90073691);(553.249631,0.8962491938)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,5.280215657);(57.03403978,2.873125802);(61.0289544,3.367228834);(69.03403978,2.26084896);(73.0289544,3.873354719);(87.04460446,1.575777711);(101.023869,2.355672887);(113.09664,2.192022878);(117.0551691,2.629374017);(119.0344337,4.057889168);(125.0602545,1.980068829);(127.0759046,4.495480726);(129.0915547,4.907568438);(131.1072047,3.26446687);(143.0708192,1.790003172);(145.0500838,4.383609024);(145.0864693,2.053250814);(147.0657338,7.873680126);(147.1021193,2.053250814);(163.0606485,2.939557292);(249.0974279,1.812568356);(263.0766924,1.664315326);(283.1545488,2.407976948);(285.1701989,5.267549152);(287.185849,3.453012303);(491.2492371,1.750174372);(507.2441517,1.746687015);(509.2598018,1.562148212);(533.2598018,6.120278867);(551.2703664,6.108725784);(551.2703664,1.900116928)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.2443798446);(59.01330434,2.030820826);(73.0289544,2.037382353);(89.02386902,0.9880937251);(101.023869,0.5274307682);(103.0395191,0.5088882057);(105.0551691,0.5579284076);(117.0187836,0.7905957264);(119.0344337,0.7080049678);(121.0500838,0.3684426605);(145.0500838,0.3759115851);(191.0555631,0.2842200357);(205.0712131,0.3999678338);(207.0868632,0.257361422);(209.1025133,0.2670763565);(235.0817778,0.8030945331);(251.0766924,0.4163772861);(281.0872571,0.2768724517);(341.1600281,0.3283562694);(343.1756782,0.3283562694);(345.1913283,0.3236315001);(357.1549428,0.2496341927);(359.1705928,0.2496341927);(361.1862429,0.2496341927);(371.1705928,0.371904625);(373.1862429,0.371904625);(375.201893,0.371904625);(519.2441517,0.469316179);(521.2598018,0.469316179);(548.1166054,75.83210015);(549.2547164,8.541458015)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,1.75581535);(44.99765427,1.152833184);(55.01838972,1.792797355);(56.99765427,1.024903373);(57.03403978,0.8986972076);(59.01330434,4.487363532);(73.0289544,6.54766294);(75.04460446,1.986295122);(87.00821896,1.415768305);(89.02386902,2.000949549);(91.03951908,0.7749148047);(101.023869,1.872068684);(103.0395191,2.894691391);(105.0551691,0.7496578592);(117.0187836,4.171307287);(117.0551691,1.078345388);(119.0344337,1.707561744);(145.0500838,1.964968467);(147.0657338,1.119448321);(205.0712131,0.8556670338);(235.0817778,0.8121889773);(237.0974279,0.7526592459);(283.1545488,0.7424666473);(285.1701989,0.7424666473);(445.2073723,2.21589405);(447.2230223,2.020443099);(519.2441517,1.120732368);(521.2234162,0.7208421453);(521.2598018,1.120732368);(548.1166054,39.422667);(549.2547164,10.07719056)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,1.742006091);(29.00273965,1.518595505);(41.00273965,2.681406361);(43.01838972,6.535305558);(44.99765427,1.45039787);(55.01838972,2.920497862);(56.99765427,1.470469323);(57.03403978,1.72851087);(59.01330434,13.13405797);(61.0289544,2.139731031);(67.01838972,1.569770525);(71.01330434,2.065967887);(73.0289544,4.421537396);(85.0289544,2.614432245);(101.023869,2.28734483);(103.0395191,2.436799356);(109.0289544,1.690383384);(117.0187836,22.09220741);(125.023869,3.427861885);(127.0395191,1.647474336);(129.0551691,3.919278037);(131.0344337,1.914470938);(131.0708192,1.995801328);(133.0500838,1.496605021);(141.0551691,1.316852643);(145.0500838,2.782554961);(147.0657338,1.480940425);(205.0712131,1.351401005);(255.1232487,1.254104232);(273.1701989,1.466865279);(301.1651135,1.446368436)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(73.02841,6.17);(73.02841,6.17);(261.07575,13.68);(261.07575,13.68);(261.07575,13.68);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(271.0601,5.84);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(287.05501,88.22);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(389.08671,10.13);(389.08671,10.13);(389.08671,10.13);(389.08671,10.13);(413.08671,4.46);(413.08671,4.46);(415.06597,8.01);(415.06597,8.01);(417.08162,46.06);(417.08162,46.06);(417.08162,46.06);(417.08162,46.06);(417.08162,46.06);(417.08162,46.06);(417.08162,46.06);(421.11292,5.12);(421.11292,5.12);(421.11292,5.12);(421.11292,5.12);(421.11292,5.12);(429.08162,6.26);(429.08162,6.26);(431.09727,24.85);(431.09727,24.85);(431.09727,24.85);(431.09727,24.85);(431.09727,24.85);(431.09727,24.85);(431.09727,24.85);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(433.11292,8.32);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(449.10784,5.11);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(451.12349,5.67);(489.10275,12.29);(489.10275,12.29);(489.10275,12.29);(489.10275,12.29);(489.10275,12.29);(489.10275,12.29);(503.1184,5.33);(503.1184,5.33);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(531.11332,35.37);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19);(549.12388,32.19)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(73.02841,4.53);(73.02841,4.53);(83.01276,5.55);(83.01276,5.55);(83.01276,5.55);(85.02841,3.05);(85.02841,3.05);(85.02841,3.05);(99.04406,3.27);(115.03897,3.02);(145.04954,2.91);(145.04954,2.91);(161.04445,4.62);(161.04445,4.62);(163.0601,3.67);(163.0601,3.67);(165.01824,2.94);(165.01824,2.94);(167.03389,3.36);(167.03389,3.36);(229.04954,2.99);(229.04954,2.99);(231.06519,5.05);(245.04445,5.25);(245.04445,5.25);(245.04445,5.25);(259.0601,5.53);(259.0601,5.53);(259.0601,5.53);(259.0601,5.53);(259.0601,5.53);(261.07575,6.4);(261.07575,6.4);(261.07575,6.4);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(271.0601,11.69);(285.03936,6.47);(285.03936,6.47);(285.03936,6.47);(285.03936,6.47);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(287.05501,87.29);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(347.07614,3.2);(405.08162,4.59);(415.06597,2.63);(415.06597,2.63);(431.09727,7.4);(431.09727,7.4);(431.09727,7.4);(431.09727,7.4);(431.09727,7.4);(431.09727,7.4);(431.09727,7.4);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(433.11292,20.47);(447.09219,2.94);(447.09219,2.94);(447.09219,2.94);(447.09219,2.94);(447.09219,2.94);(447.09219,2.94);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(449.10784,5.93);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(451.12349,16.28);(521.12897,2.77);(521.12897,2.77);(521.12897,2.77);(521.12897,2.77);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(531.11332,4.6);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58);(549.12388,6.58)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(44.99711,44.46);(47.01276,48.54);(55.01784,41.14);(57.03349,43.58);(71.01276,29.03);(73.02841,100.0);(73.02841,100.0);(83.01276,34.13);(83.01276,34.13);(83.01276,34.13);(85.02841,71.5);(85.02841,71.5);(85.02841,71.5);(121.02841,23.35);(133.04954,26.05);(133.04954,26.05);(133.04954,26.05);(145.04954,23.48);(145.04954,23.48);(147.06519,39.78);(147.06519,39.78);(163.0601,84.5);(163.0601,84.5);(173.04445,24.28);(175.0601,27.92);(227.03389,25.43);(229.04954,54.4);(229.04954,54.4);(241.04954,35.06);(241.04954,35.06);(241.04954,35.06);(241.04954,35.06);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(269.04445,45.54);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(271.0601,63.84);(273.07575,84.65);(273.07575,84.65);(273.07575,84.65);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(287.05501,64.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(289.07066,87.46);(377.08671,32.07);(419.09727,27.94);(419.09727,27.94);(419.09727,27.94);(419.09727,27.94);(419.09727,27.94);(419.09727,27.94);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(433.11292,35.75);(447.09219,23.39);(447.09219,23.39);(447.09219,23.39);(447.09219,23.39);(447.09219,23.39);(447.09219,23.39);(477.10275,32.46);(477.10275,32.46);(477.10275,32.46);(521.12897,32.84);(521.12897,32.84);(521.12897,32.84);(521.12897,32.84);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14);(531.11332,32.14)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Cyanidin 3-O-(6''-succinyl-glucoside)

Identification

Structure for Cyanidin 3-O-(6''-succinyl-glucoside)

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