PhytoHub: Showing entry for Delphinidin 3-O-rutinoside

Delphinidin 3-O-rutinoside

Identification

PhytoHub ID

PHUB001622

Name

Delphinidin 3-O-rutinoside

Systematic Name

Not Available

Synonyms

Delphinidin 3-glycosides; 3-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]
Tulipanin

CAS Number

15674-58-5

Average Mass

611.528

Monoisotopic Mass

611.160661338

Chemical Formula

C₂₇H₃₁O₁₆

IUPAC Name

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

InChI Key

PLKUTZNSKRWCCA-LTSKFBHWSA-O

InChI Identifier

InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.16e+00 g/l
LogS (ALOGPS): -2.74
LogP (ALOGPS): 0.66
Hydrogen Acceptors: 16
Hydrogen Donors: 11
Rotatable Bond Count: 6
Polar Surface Area: 272.59
Refractivity: 149.10800000000003
Polarizability: 57.782303004352514
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -3.678957597563915
pKa (strongest acidic): 6.366609430323523
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavonoid glycosides
Direct Parent Name: Anthocyanidin-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", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols"]
External Descriptor Annotations: ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanidin glycoside"]
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", "Benzenetriol", "Benzenoid", "Benzopyran", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.087461376);(43.01783932,1.027319533);(56.02566392,0.8639485697);(57.03348852,0.8935968285);(59.01275342,0.9955498731);(73.02840262,0.9041257511);(85.02840262,0.8630704693);(86.03622722,1.226015041);(87.04405182,1.041920828);(89.02331672,1.075709741);(103.0389659,0.8817837493);(117.0546151,1.398058418);(189.0757417,1.168578706);(204.0628312,1.153071507);(205.0706558,1.263646502);(233.0655699,1.11763062);(234.0733945,1.538548068);(235.0812191,1.703018564);(248.0890437,0.8442550943);(249.0968683,0.9236092403);(264.0839578,0.9059016088);(265.0917824,1.251270076);(279.1074316,0.9374015962);(433.0765247,1.289263389);(549.1238638,1.376991939);(579.1344271,1.226984363);(580.1422517,1.030855166);(592.1422517,2.809493238);(593.145662,0.8767302705);(593.1500763,2.894315816);(594.153488,0.9036342111)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.061266912);(43.01783932,1.002573749);(56.02566392,0.8431380195);(57.03348852,0.8720721194);(59.01275342,0.9715693477);(73.02840262,0.8823474243);(85.02840262,0.8422810706);(86.03622722,1.196483135);(87.04405182,1.016823332);(89.02331672,1.049798347);(103.0389659,0.8605435903);(117.0546151,1.36438238);(189.0757417,1.14043031);(204.0628312,1.125296645);(205.0706558,1.23320814);(233.0655699,1.090709448);(234.0733945,1.501487955);(235.0812191,1.661996731);(249.0968683,0.9013616006);(264.0839578,0.8840805057);(265.0917824,1.221129834);(279.1074316,0.9148217302);(505.1160485,1.117193398);(621.1633876,1.200663167);(651.1739509,1.070093557);(652.1817755,0.8990442625);(664.1817755,2.450547778);(665.1847004,0.9740342875);(665.1896001,2.524537459);(666.1925262,1.003822158);(667.168865,2.032732591)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.056508728);(43.01783932,0.9980787153);(56.02566392,0.8393578152);(57.03348852,0.8681621893);(59.01275342,0.9672133224);(73.02840262,0.8783914249);(85.02840262,0.8385047084);(86.03622722,1.19111871);(87.04405182,1.012264411);(89.02331672,1.045091583);(103.0389659,0.8566853483);(117.0546151,1.35826518);(189.0757417,1.135317198);(204.0628312,1.120251384);(205.0706558,1.227679059);(233.0655699,1.085819258);(234.0733945,1.494756043);(235.0812191,1.654545179);(249.0968683,0.8973203513);(264.0839578,0.880116736);(265.0917824,1.215654906);(279.1074316,0.9107201325);(505.1160485,1.112184468);(621.1633876,1.195280001);(651.1739509,1.065295799);(652.1817755,1.020193244);(664.1817755,2.439560762);(665.1847004,0.9696672106);(665.1896001,2.513218711);(666.1925262,0.9993215278);(667.168865,2.023618846)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.059805672);(43.01783932,1.001193323);(56.02566392,0.8419771177);(57.03348852,0.8708713787);(59.01275342,0.9702316111);(73.02840262,0.8811325357);(85.02840262,0.8411213486);(86.03622722,1.194835719);(87.04405182,1.015423286);(89.02331672,1.048352898);(103.0389659,0.8593587231);(117.0546151,1.362503786);(189.0757417,1.138860072);(204.0628312,1.123747244);(205.0706558,1.231510158);(233.0655699,1.089207669);(234.0733945,1.499420583);(235.0812191,1.659708357);(249.0968683,0.9001205318);(264.0839578,0.8828632309);(265.0917824,1.219448482);(279.1074316,0.9135621283);(505.1160485,1.115655154);(621.1633876,1.199009995);(651.1739509,1.068620164);(652.1817755,0.8978063844);(664.1817755,2.447173662);(665.1847004,0.9726931569);(665.1896001,2.521061468);(666.1925262,1.002440013);(667.168865,2.029933757)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.068623345);(43.01783932,1.009523336);(56.02566392,0.8489824387);(57.03348852,0.8781171024);(59.01275342,0.9783040203);(73.02840262,0.8884636331);(85.02840262,0.8481195496);(86.03622722,1.204776853);(87.04405182,1.023871694);(89.02331672,1.057075283);(103.0389659,0.8665086605);(117.0546151,1.373839933);(189.0757417,1.148335484);(204.0628312,1.133096916);(205.0706558,1.241756427);(233.0655699,1.098269969);(234.0733945,1.511895889);(235.0812191,1.673517272);(249.0968683,0.9076096109);(264.0839578,0.8902087278);(265.0917824,1.229594397);(279.1074316,0.9211630427);(505.1160485,1.124937499);(621.1633876,1.20898586);(651.1739509,1.077511174);(652.1817755,0.9052762096);(664.1817755,2.467534354);(665.1847004,0.9807860465);(665.1896001,2.542036914);(666.1925262,1.010780399);(667.168865,2.046822978)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.039560725);(43.01783932,0.9820680178);(56.02566392,0.8258932419);(57.03348852,0.8542355501);(59.01275342,0.9516977526);(73.02840262,0.8643006932);(73.04679982,1.431084835);(85.02840262,0.8250538202);(86.03622722,1.172011358);(87.04405182,0.9960261532);(89.02331672,1.028326727);(89.04171392,1.346667837);(103.0389659,0.842942815);(117.0546151,1.336476545);(131.0522772,0.9445308957);(161.0628405,0.9533666269);(189.0757417,1.117104987);(205.0706558,0.8039135485);(234.0733945,0.7915475532);(235.0812191,1.06774176);(248.0890437,0.8536535765);(351.1469554,1.358236118);(505.1160485,1.094343341);(621.1633876,0.8945509678);(651.1739509,0.8868072411);(664.1817755,2.029468836);(665.1847004,0.8066654523);(665.1896001,2.111121124);(666.1925262,0.8394370047);(667.168865,1.991156929);(668.1717773,0.7695963116)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9485789721);(43.01783932,0.8961179937);(57.03348852,0.7794733495);(59.01275342,0.8684057165);(73.02840262,0.7886575971);(73.04679982,1.305837119);(86.03622722,1.069437603);(87.04405182,0.9088545211);(89.02331672,0.9383281679);(89.04171392,1.084362634);(117.0546151,1.219508891);(161.0628405,0.8115613669);(189.0757417,1.019336606);(204.0628312,1.00580987);(205.0706558,1.102263056);(217.0706558,0.8970708433);(218.0784804,1.274307969);(219.086305,1.082957539);(233.0655699,0.8410331036);(234.0733945,0.9683116186);(235.0812191,1.119494473);(321.1363921,1.151157352);(336.1234816,0.7834230729);(337.1313062,0.9256233922);(343.0448348,0.9324917323);(505.1160485,0.9985670456);(549.1238638,0.8442721305);(651.1739509,0.7917203995);(664.1817755,1.77215462);(665.1896001,1.740688538);(667.168865,1.816892027)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9964700908);(43.01783932,0.9413605033);(56.02566392,0.7916592983);(57.03348852,0.8188267948);(59.01275342,0.9122491102);(73.02840262,0.8284747296);(73.04679982,1.37176521);(85.02840262,0.7908546713);(86.03622722,1.123430538);(87.04405182,0.9547400626);(89.02331672,0.985701752);(89.04171392,1.290847364);(103.0389659,0.8080021528);(117.0546151,1.28107851);(131.0522772,1.328514183);(189.0757417,1.596324321);(205.0706558,1.330161515);(305.1050937,0.7570665813);(306.1129183,1.058994557);(307.1207429,1.609204268);(321.1363921,0.7588101994);(337.1313062,1.028210212);(351.1469554,0.7645076255);(505.1160485,1.500903892);(621.1633876,0.8348219444);(651.1739509,0.8585999689);(664.1817755,1.945345709);(665.1847004,0.7732285161);(665.1896001,2.023613444);(666.1925262,0.8046416612);(667.168865,1.908621862)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.993795113);(43.01783932,0.9388334647);(56.02566392,0.7895341256);(57.03348852,0.8166286923);(73.02840262,0.8262507276);(73.04679982,1.36808277);(85.02840262,0.9250258402);(86.03622722,1.125941195);(87.04405182,0.9890942697);(89.02331672,0.9576482555);(89.04171392,1.287382145);(129.036628,0.7784689631);(131.0522772,2.171610852);(261.1152655,0.9563663271);(276.102355,0.9438637644);(277.1101796,1.034381813);(305.1050937,0.9153849073);(306.1129183,1.260139818);(307.1207429,1.394855621);(321.1363921,0.7567732085);(336.1234816,0.7424073447);(337.1313062,1.025450029);(351.1469554,0.7624553402);(433.0765247,1.178215322);(621.1633876,0.8327155805);(651.1739509,0.8477664475);(664.1817755,1.940123519);(665.1847004,0.77115282);(665.1896001,2.018181147);(666.1925262,0.8024816379);(667.168865,1.903498255)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.937745377);(43.01783932,0.8858835486);(55.01783932,1.02727889);(56.02566392,1.236650192);(57.03348852,1.403609955);(59.01275342,0.8102596837);(71.01275342,0.8016793067);(72.02057802,0.8434653799);(73.02840262,0.9365987674);(73.04679982,1.290923326);(89.02331672,0.9036371911);(89.04171392,1.071978272);(131.0522772,0.7634272806);(158.075751,0.8222262345);(159.0835756,1.226938354);(161.0628405,0.8235783078);(189.0941389,1.070360643);(261.1152655,0.902427563);(276.102355,0.890630141);(277.1101796,0.9760429993);(305.1050937,0.8637574826);(306.1129183,1.189068323);(307.1207429,1.316186197);(337.1313062,0.9676149658);(433.0765247,1.111764343);(549.1238638,0.8934232412);(651.1739509,0.7776313934);(652.1817755,0.733400078);(664.1817755,1.751915076);(665.1896001,1.720808364);(667.168865,1.796141544)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.438833975);(43.01783932,1.502101511);(59.01275342,0.7382920255);(73.04679982,1.318667208);(89.02331672,0.9230577119);(89.04171392,1.240881513);(131.0522772,0.912217438);(145.0679264,0.7300611778);(158.075751,0.9605411911);(159.0835756,0.8163088369);(161.0628405,0.8507875406);(189.0941389,1.093364302);(261.1152655,0.9218220871);(276.102355,0.9097711208);(277.1101796,0.9970196297);(305.1050937,0.8823209286);(306.1129183,1.214623188);(307.1207429,1.344473016);(321.1363921,0.7294383322);(336.1234816,0.7155913677);(337.1313062,0.9884104651);(351.1469554,0.7349152235);(433.0765247,1.135657829);(549.1238638,0.8696202916);(651.1739509,0.7802991237);(664.1817755,1.870045673);(665.1847004,0.7432985477);(665.1896001,1.945283836);(666.1925262,0.7734957593);(667.168865,1.925327914);(668.1717773,0.7441529293)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045570759);(43.01783932,0.9877456688);(56.02566392,0.8306679963);(57.03348852,0.8591741605);(59.01275342,0.9571998234);(73.02840262,0.8692974934);(85.02840262,0.8298237217);(86.03622722,1.178787133);(87.04405182,1.001784501);(89.02331672,1.034271815);(103.0389659,0.8478161385);(117.0546151,1.344203145);(189.0757417,1.12356333);(204.0628312,1.108653492);(205.0706558,1.214968974);(233.0655699,1.074577839);(234.0733945,1.479280927);(235.0812191,1.637415776);(249.0968683,0.8880304499);(264.0839578,0.8710049425);(265.0917824,1.203069306);(279.1074316,0.9012915039);(577.1555723,0.9847238589);(693.2029114,1.051245149);(723.2134747,0.9366737879);(736.2212993,2.144719266);(737.2239104,1.035668548);(737.2291239,2.115887729);(738.2317362,1.02206345);(739.2083888,3.32815119);(740.2109824,1.570632174)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045276058);(43.01783932,0.9874672661);(56.02566392,0.830433867);(57.03348852,0.8589319965);(59.01275342,0.9569300302);(73.02840262,0.8690524761);(85.02840262,0.8295898303);(86.03622722,1.178454884);(87.04405182,1.001502141);(89.02331672,1.033980298);(103.0389659,0.8475771758);(117.0546151,1.343824273);(189.0757417,1.123246646);(204.0628312,1.10834101);(205.0706558,1.214626527);(233.0655699,1.074274962);(234.0733945,1.478863982);(235.0812191,1.63695426);(249.0968683,0.8877801525);(264.0839578,0.870759444);(265.0917824,1.202730213);(279.1074316,0.9010374689);(577.1555723,0.9844463079);(693.2029114,1.050948849);(723.2134747,0.9364097801);(736.2212993,2.144114762);(737.2239104,1.035376638);(737.2291239,2.115291352);(738.2317362,1.021775375);(739.2083888,3.327213128);(740.2109824,1.570189481)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.053695202);(43.01783932,0.9954207904);(56.02566392,0.8371225706);(57.03348852,0.8658502375);(59.01275342,0.9646375933);(73.02840262,0.8760522322);(85.02840262,0.8362717357);(86.03622722,1.187946712);(87.04405182,1.009568709);(89.02331672,1.042308461);(103.0389659,0.8544039598);(117.0546151,1.354648063);(189.0757417,1.132293801);(204.0628312,1.117268108);(205.0706558,1.224409699);(233.0655699,1.082927677);(234.0733945,1.490775446);(235.0812191,1.650139057);(249.0968683,0.8949307501);(264.0839578,0.8777729487);(265.0917824,1.212417566);(279.1074316,0.9082948471);(577.1555723,0.9923755);(693.2029114,1.059413683);(723.2134747,0.9439520635);(736.2212993,2.161384468);(737.2239104,1.043716047);(737.2291239,2.1323289);(738.2317362,1.030005233);(739.2083888,3.354012062);(740.2109824,1.582836523)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.036467461);(43.01783932,0.9791458264);(56.02566392,0.8234357562);(57.03348852,0.8516937305);(59.01275342,0.9488659295);(73.02840262,0.8617289242);(85.02840262,0.8225988322);(86.03622722,1.168523981);(87.04405182,0.9930624287);(89.02331672,1.025266891);(89.04171392,1.342660761);(103.0389659,0.8404345975);(117.0546151,1.332499793);(131.0522772,0.9417203978);(161.0628405,0.9505298379);(189.0757417,1.113780986);(205.0706558,0.8015214644);(218.0784804,0.7510709274);(234.0733945,0.7891922648);(235.0812191,1.064564642);(248.0890437,0.8511134886);(351.1469554,1.35419462);(577.1555723,0.976150326);(693.2029114,0.7926197885);(723.2134747,0.7855482267);(736.2212993,1.797490772);(737.2239104,0.8679945616);(737.2291239,1.777037938);(738.2317362,0.8583846398);(739.2083888,3.299174524);(740.2109824,1.55695741)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9487245862);(43.01783932,0.8962555547);(57.03348852,0.7795930046);(59.01275342,0.8685390235);(73.02840262,0.7887786621);(86.03622722,1.06960177);(87.04405182,0.9089940373);(89.02331672,0.9384722084);(89.04171392,1.084529092);(103.0389659,0.7692870214);(117.0546151,1.219696095);(161.0628405,0.8116859478);(189.0757417,1.019493082);(204.0628312,1.00596427);(205.0706558,1.102432262);(217.0706558,0.8972085506);(218.0784804,1.274503585);(219.086305,1.083123781);(233.0655699,0.8411622087);(234.0733945,0.9684602619);(235.0812191,1.119666324);(321.1363921,1.151334063);(336.1234816,0.7835433343);(337.1313062,0.9257654825);(415.0843586,0.8293003765);(577.1555723,0.8935136404);(736.2212993,1.5745148);(737.2239104,0.7603211681);(737.2291239,1.546555044);(739.2083888,3.019880608);(740.2109824,1.425152097)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9987421987);(43.01783932,0.9435069527);(56.02566392,0.7934644055);(57.03348852,0.8206938482);(59.01275342,0.9143291811);(73.02840262,0.8303637818);(85.02840262,0.7926579439);(86.03622722,1.125992136);(87.04405182,0.9569170195);(89.02331672,0.9879493064);(89.04171392,1.293790699);(103.0389659,0.8098445243);(117.0546151,1.283999569);(131.0522772,1.331519029);(189.0757417,1.59996419);(205.0706558,1.333194492);(305.1050937,0.7587928117);(306.1129183,1.061409231);(307.1207429,1.612873506);(321.1363921,0.7605404055);(336.1234816,0.7461030288);(337.1313062,1.030554692);(351.1469554,0.7662508226);(577.1555723,1.345858219);(723.2134747,0.7645709861);(736.2212993,1.732065843);(737.2239104,0.836401363);(737.2291239,1.712357449);(738.2317362,0.8271412224);(739.2083888,3.179091426);(740.2109824,1.500287395)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.996143868);(43.01783932,0.9410523222);(56.02566392,0.7914001261);(57.03348852,0.8185587286);(73.02840262,0.8282035049);(85.02840262,0.9272120645);(86.03622722,1.128602266);(87.04405182,0.9914319146);(89.02331672,0.9599115803);(89.04171392,1.290424769);(129.036628,0.7802928143);(131.0522772,2.176678371);(261.1152655,0.9586266222);(276.102355,0.9460945106);(277.1101796,1.036826491);(305.1050937,0.9175483461);(306.1129183,1.263118057);(307.1207429,1.39815225);(321.1363921,0.7585617813);(336.1234816,0.7441619649);(337.1313062,1.027873598);(351.1469554,0.7642573422);(505.1160485,1.048638509);(693.2029114,0.7417813523);(723.2134747,0.7549866046);(736.2212993,1.727559695);(737.2239104,0.8342253786);(737.2291239,1.707902575);(738.2317362,0.8249893293);(739.2083888,3.170820693);(740.2109824,1.496384243)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9337032344);(43.01783932,0.8820649558);(55.01783932,1.022850814);(56.02566392,1.231319623);(57.03348852,1.397559707);(59.01275342,0.8067670669);(71.01275342,0.7982236755);(72.02057802,0.8398296303);(73.02840262,0.9325615672);(89.02331672,0.8997420714);(89.04171392,1.06735752);(131.0522772,0.7601365344);(158.075751,0.818682036);(159.0835756,1.221649647);(161.0628405,0.8200282812);(189.0941389,1.065746864);(261.1152655,0.8985376575);(276.102355,0.8867910881);(277.1101796,0.9718357751);(305.1050937,0.860034264);(306.1129183,1.183942856);(307.1207429,1.310512788);(337.1313062,0.9634440706);(505.1160485,0.9829073885);(621.1633876,0.794804256);(736.2212993,1.549585183);(737.2239104,0.7482828464);(737.2291239,1.52206812);(738.2317362,0.7352234113);(739.2083888,2.972066216);(740.2109824,1.40258737)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.43417562);(43.01783932,1.497238321);(59.01275342,0.7359017381);(89.02331672,0.9200692288);(89.04171392,1.236864047);(131.0522772,0.9092640513);(145.0679264,0.7276975385);(158.075751,0.9574313519);(159.0835756,0.813665963);(161.0628405,0.8480330387);(175.0784897,0.6874167445);(189.0941389,1.089824435);(261.1152655,0.9188376045);(276.102355,0.9068256542);(277.1101796,0.9937916882);(305.1050937,0.8794643345);(306.1129183,1.210690735);(307.1207429,1.340120162);(321.1363921,0.7270767094);(336.1234816,0.7132745757);(337.1313062,0.9852103966);(351.1469554,0.7325358688);(505.1160485,1.005113434);(621.1633876,0.7744623735);(723.2134747,0.6910199458);(736.2212993,1.655855132);(737.2239104,0.7995997929);(737.2291239,1.637013905);(738.2317362,0.7907470975);(739.2083888,3.119420766);(740.2109824,1.472127419)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.037132246);(43.01783932,0.9797738459);(56.02566392,0.823963904);(57.03348852,0.8522400028);(59.01275342,0.9494745276);(73.02840262,0.8622816331);(86.03622722,1.169273467);(87.04405182,0.9936993742);(89.02331672,1.025924492);(103.0389659,0.8409736483);(117.0546151,1.333354452);(189.0757417,1.11449536);(204.0628312,1.099705855);(205.0706558,1.205163295);(233.0655699,1.065905218);(234.0733945,1.467342059);(235.0812191,1.624200645);(249.0968683,0.880863401);(264.0839578,0.8639753019);(265.0917824,1.193359666);(279.1074316,0.8940174288);(577.1555723,0.9767764242);(693.2029114,1.042760839);(723.2134747,0.9291141521);(724.2212993,0.8897756394);(736.2212993,2.127409828);(737.2239104,1.027309953);(737.2291239,2.098810983);(738.2317362,1.013814658);(739.2083888,3.301290599);(740.2109824,1.557956035)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045321801);(43.01783932,0.9875104786);(56.02566392,0.8304702075);(57.03348852,0.8589695841);(59.01275342,0.9569719063);(73.02840262,0.8690905066);(86.03622722,1.178506454);(87.04405182,1.001545968);(89.02331672,1.034025546);(103.0389659,0.8476142666);(117.0546151,1.34388308);(189.0757417,1.123295801);(204.0628312,1.108389512);(205.0706558,1.21467968);(233.0655699,1.074321974);(234.0733945,1.478928699);(235.0812191,1.637025894);(249.0968683,0.8878190026);(264.0839578,0.8707975492);(265.0917824,1.202782846);(279.1074316,0.9010768991);(577.1555723,0.9844893882);(693.2029114,1.050994839);(723.2134747,0.9364507583);(724.2212993,0.8968016151);(736.2212993,2.144208591);(737.2239104,1.035421947);(737.2291239,2.115383919);(738.2317362,1.021820089);(739.2083888,3.32735873);(740.2109824,1.570258194)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.031928479);(43.01783932,0.9748578726);(56.02566392,0.8198297003);(57.03348852,0.847963925);(59.01275342,0.9447105797);(73.02840262,0.8579551719);(85.02840262,0.8189964415);(86.03622722,1.163406687);(87.04405182,0.9887135301);(89.02331672,1.02077696);(89.04171392,1.336780873);(103.0389659,0.8367540989);(117.0546151,1.326664403);(131.0522772,0.9375963404);(161.0628405,0.9463672015);(189.0757417,1.108903428);(205.0706558,0.7980113774);(218.0784804,0.7477817774);(234.0733945,0.7857361708);(235.0812191,1.059902615);(248.0890437,0.8473862242);(351.1469554,1.348264223);(577.1555723,0.9718754903);(693.2029114,0.7891486844);(723.2134747,0.782108091);(736.2212993,1.789619056);(737.2239104,0.8641933702);(737.2291239,1.769255791);(738.2317362,0.854625533);(739.2083888,3.284726515);(740.2109824,1.550139058)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9464423497);(43.01783932,0.8940995368);(57.03348852,0.7777176283);(59.01275342,0.8664496801);(73.02840262,0.7868811889);(86.03622722,1.067028753);(87.04405182,0.9068073759);(89.02331672,0.9362146349);(89.04171392,1.081920167);(103.0389659,0.767436437);(117.0546151,1.216762014);(161.0628405,0.8097333692);(189.0757417,1.017040605);(204.0628312,1.003544338);(205.0706558,1.099780269);(217.0706558,0.8950502402);(218.0784804,1.27143766);(219.086305,1.080518236);(233.0655699,0.8391387225);(234.0733945,0.9661305495);(235.0812191,1.116972872);(321.1363921,1.148564433);(336.1234816,0.7816584551);(337.1313062,0.923538476);(415.0843586,0.8273054249);(577.1555723,0.8913642185);(736.2212993,1.570727173);(737.2239104,0.7584921518);(737.2291239,1.542834677);(739.2083888,3.012616032);(740.2109824,1.421723774)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9945268133);(43.01783932,0.9395246984);(56.02566392,0.7901154349);(57.03348852,0.8172299504);(59.01275342,0.9104700772);(73.02840262,0.8268590702);(85.02840262,0.7893123771);(86.03622722,1.121239668);(87.04405182,0.9528781654);(89.02331672,0.9837794744);(89.04171392,1.288330004);(103.0389659,0.8064264182);(117.0546151,1.2785802);(131.0522772,1.325944129);(189.0757417,1.593211231);(205.0706558,1.327567486);(305.1050937,0.7555901793);(306.1129183,1.056929347);(307.1207429,1.60606606);(321.1363921,0.757330397);(336.1234816,0.742953956);(337.1313062,1.026205036);(351.1469554,0.7630167122);(577.1555723,1.340177763);(723.2134747,0.7613439658);(736.2212993,1.724755322);(737.2239104,0.8328711686);(737.2291239,1.705130112);(738.2317362,0.8236501122);(739.2083888,3.165673454);(740.2109824,1.493955141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9919503322);(43.01783932,0.9370907091);(56.02566392,0.7880685143);(57.03348852,0.8151127853);(73.02840262,0.8247169593);(85.02840262,0.9233087157);(86.03622722,1.123851111);(87.04405182,0.9872582151);(89.02331672,0.9558705741);(89.04171392,1.284992378);(129.036628,0.7770364063);(131.0522772,2.167630469);(261.1152655,0.9545910253);(276.102355,0.9421116711);(277.1101796,1.032461691);(305.1050937,0.9136856793);(306.1129183,1.257800622);(307.1207429,1.392266352);(321.1363921,0.7553684112);(336.1234816,0.7410292148);(337.1313062,1.023546487);(351.1469554,0.7610399952);(505.1160485,1.044223983);(693.2029114,0.738658624);(723.2134747,0.7518082853);(736.2212993,1.720287067);(737.2239104,0.8307134823);(737.2291239,1.700712699);(738.2317362,0.8215163146);(739.2083888,3.157472269);(740.2109824,1.490084811)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9314925848);(43.01783932,0.8799765658);(55.01783932,1.020429097);(56.02566392,1.228404332);(57.03348852,1.394250824);(59.01275342,0.8048569533);(71.01275342,0.7963337893);(72.02057802,0.8378412372);(73.02840262,0.9303536206);(89.02331672,0.8976118288);(89.04171392,1.064830428);(131.0522772,0.7583368239);(158.075751,0.8167437123);(159.0835756,1.218757251);(161.0628405,0.8180867701);(189.0941389,1.063223586);(261.1152655,0.8964102664);(276.102355,0.8846915084);(277.1101796,0.9695348423);(305.1050937,0.8579980342);(306.1129183,1.181139735);(307.1207429,1.307409999);(337.1313062,0.9611630061);(505.1160485,0.9805802424);(621.1633876,0.7929224656);(724.2212993,0.7453073733);(736.2212993,1.545916362);(737.2239104,0.7465112009);(737.2291239,1.518464449);(739.2083888,2.965029508);(740.2109824,1.399266583)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.428387456);(43.01783932,1.491195644);(59.01275342,0.7329317255);(89.02331672,0.916355938);(89.04171392,1.23187221);(131.0522772,0.9055943688);(145.0679264,0.7247606371);(158.075751,0.9535672719);(159.0835756,0.8103821031);(161.0628405,0.8446104774);(189.0941389,1.085426033);(261.1152655,0.9151292844);(276.102355,0.9031658129);(277.1101796,0.9897808622);(305.1050937,0.8759149202);(306.1129183,1.20580453);(307.1207429,1.334711595);(321.1363921,0.7241423136);(336.1234816,0.7103958837);(337.1313062,0.9812342037);(351.1469554,0.7295794405);(505.1160485,1.001056915);(621.1633876,0.7713367347);(723.2134747,0.6882310708);(724.2212993,0.6916374028);(736.2212993,1.649172296);(737.2239104,0.7963727025);(737.2291239,1.63040711);(738.2317362,0.7875557355);(739.2083888,3.106831152);(740.2109824,1.466186086)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.084579121);(43.01783932,1.024596681);(56.02566392,0.8616587232);(57.03348852,0.891228401);(59.01275342,0.9929112248);(73.02840262,0.9017294173);(85.02840262,0.8607829502);(86.03622722,1.222765558);(87.04405182,1.039159276);(89.02331672,1.072858634);(103.0389659,0.8794466317);(117.0546151,1.394352944);(189.0757417,1.165481454);(204.0628312,1.150015357);(205.0706558,1.260297279);(233.0655699,1.114668403);(234.0733945,1.534470234);(235.0812191,1.69850481);(249.0968683,0.9211612666);(264.0839578,0.9035005682);(265.0917824,1.247953656);(279.1074316,0.9349170667);(577.1555723,1.021462133);(693.2029114,1.090465212);(723.2134747,0.9716194);(736.2212993,2.224734879);(737.2239104,1.074307477);(737.2291239,2.194827689);(738.2317362,1.060194797);(739.2083888,1.845415253);(740.2109824,0.8708945017)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.048372833);(43.01783932,0.9903927739);(56.02566392,0.8328941417);(57.03348852,0.8614767008);(59.01275342,0.9597650672);(73.02840262,0.8716271638);(85.02840262,0.8320476044);(86.03622722,1.181946219);(87.04405182,1.004469229);(89.02331672,1.037043608);(103.0389659,0.85008824);(117.0546151,1.347805537);(189.0757417,1.126574419);(204.0628312,1.111624623);(205.0706558,1.218225026);(233.0655699,1.07745765);(234.0733945,1.48324532);(235.0812191,1.641803962);(249.0968683,0.8904103235);(264.0839578,0.8733391887);(265.0917824,1.206293467);(279.1074316,0.9037069165);(577.1555723,0.9873628657);(693.2029114,1.054062429);(723.2134747,0.9391840231);(736.2212993,2.150466998);(737.2239104,1.038444084);(737.2291239,2.121558194);(738.2317362,1.024802525);(739.2083888,3.337070455);(740.2109824,1.574841384)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.03495572);(43.01783932,0.9777176921);(56.02566392,0.822234733);(57.03348852,0.8504514915);(59.01275342,0.9474819599);(73.02840262,0.8604720484);(85.02840262,0.8213990297);(86.03622722,1.166819629);(87.04405182,0.9916139962);(89.02331672,1.023771487);(89.04171392,1.340702421);(103.0389659,0.8392087806);(117.0546151,1.330556274);(131.0522772,0.9403468504);(161.0628405,0.9491434414);(189.0757417,1.11215648);(205.0706558,0.8003524043);(218.0784804,0.749975452);(234.0733945,0.7880411874);(235.0812191,1.06301192);(248.0890437,0.8498720959);(351.1469554,1.352219458);(577.1555723,0.9747265607);(693.2029114,0.7914637119);(723.2134747,0.7844024644);(736.2212993,1.79486904);(737.2239104,0.866728547);(737.2291239,1.867079056);(738.2317362,0.901878316);(739.2083888,3.294362509);(740.2109824,1.554686508)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9503019848);(43.01783932,0.8977457155);(57.03348852,0.7808891963);(59.01275342,0.8699831014);(73.02840262,0.7900901263);(86.03622722,1.071380145);(87.04405182,0.9105053777);(89.02331672,0.9400325609);(89.04171392,1.086332286);(103.0389659,0.7705660778);(117.0546151,1.221724025);(161.0628405,0.8130354988);(189.0757417,1.021188143);(204.0628312,1.007636838);(205.0706558,1.104265223);(217.0706558,0.8987002959);(218.0784804,1.276622641);(219.086305,1.084924639);(233.0655699,0.8425607685);(234.0733945,0.970070474);(235.0812191,1.121527939);(321.1363921,1.153248331);(336.1234816,0.784846094);(337.1313062,0.9273047081);(415.0843586,0.8306792142);(577.1555723,0.8949992424);(736.2212993,1.57713267);(737.2239104,0.7615853174);(737.2291239,1.549126427);(739.2083888,3.024901617);(740.2109824,1.427521628)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.000490385);(43.01783932,0.9451584555);(56.02566392,0.7948532757);(57.03348852,0.8221303805);(59.01275342,0.9159296115);(73.02840262,0.8318172402);(85.02840262,0.7940454025);(86.03622722,1.127963059);(87.04405182,0.9585919952);(89.02331672,0.9896786005);(89.04171392,1.296055334);(103.0389659,0.8112620661);(117.0546151,1.286247066);(131.0522772,1.333830919);(189.0757417,1.602764748);(205.0706558,1.335528099);(305.1050937,0.7601209932);(306.1129183,1.063267108);(307.1207429,1.61569666);(321.1363921,0.7618716459);(336.1234816,0.7474089982);(337.1313062,1.032358562);(351.1469554,0.7675920585);(577.1555723,1.348213992);(723.2134747,0.7659092817);(736.2212993,1.735097629);(737.2239104,0.8378653895);(737.2291239,1.715354738);(738.2317362,0.8285890401);(739.2083888,3.184656068);(740.2109824,1.50291348)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9962661006);(43.01783932,0.9411677947);(56.02566392,0.7914972355);(57.03348852,0.8186591705);(73.02840262,0.8283051302);(85.02840262,0.9273258387);(86.03622722,1.128740752);(87.04405182,0.991553569);(89.02331672,0.960029367);(89.04171392,1.290583111);(129.036628,0.7803877281);(131.0522772,2.176942084);(261.1152655,0.9587442512);(276.102355,0.9462106019);(277.1101796,1.036953716);(305.1050937,0.9176609345);(306.1129183,1.263273049);(307.1207429,1.398323812);(321.1363921,0.7586548612);(336.1234816,0.7442532779);(337.1313062,1.027999724);(351.1469554,0.764351121);(505.1160485,1.048767183);(693.2029114,0.7418723732);(723.2134747,0.7550792458);(736.2212993,1.727771676);(737.2239104,0.8343277429);(737.2291239,1.708112144);(738.2317362,0.8250905602);(739.2083888,3.17120977);(740.2109824,1.496567858)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.933727386);(43.01783932,0.8820877718);(55.01783932,1.022877271);(56.02566392,1.231351473);(57.03348852,1.397595857);(59.01275342,0.8067879352);(71.01275342,0.7982443228);(72.02057802,0.8398513537);(73.02840262,0.9325856893);(89.02331672,0.8997653446);(89.04171392,1.067385128);(131.0522772,0.7601561965);(158.075751,0.8187032125);(159.0835756,1.221681247);(161.0628405,0.8200494925);(189.0941389,1.065774431);(261.1152655,0.8985608995);(276.102355,0.8868140263);(277.1101796,0.9718609131);(305.1050937,0.8600565101);(306.1129183,1.18397348);(307.1207429,1.310546687);(337.1313062,0.9634689915);(505.1160485,0.9829328128);(621.1633876,0.7948248148);(736.2212993,1.549625265);(737.2239104,0.7483022019);(737.2291239,1.52210749);(738.2317362,0.735242429);(739.2083888,2.972143093);(740.2109824,1.40262365)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.436575432);(43.01783932,1.499743656);(59.01275342,0.7371331256);(89.02331672,0.9216087845);(89.04171392,1.238933697);(131.0522772,0.9107855266);(145.0679264,0.7289151978);(158.075751,0.9590334258);(159.0835756,0.8150274736);(161.0628405,0.849452056);(175.0784897,0.6885670019);(189.0941389,1.091648043);(261.1152655,0.9203750993);(276.102355,0.9083430494);(277.1101796,0.995454604);(305.1050937,0.8809359459);(306.1129183,1.212716589);(307.1207429,1.342362591);(321.1363921,0.7282933299);(336.1234816,0.714468101);(337.1313062,0.9868589533);(351.1469554,0.7337616241);(505.1160485,1.006795294);(621.1633876,0.7757582846);(723.2134747,0.6921762324);(736.2212993,1.658625881);(737.2239104,0.8009377666);(737.2291239,1.639753127);(738.2317362,0.7920702579);(739.2083888,3.124640506);(740.2109824,1.474590736)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.043181012);(43.01783932,0.9854880862);(56.02566392,0.828769429);(57.03348852,0.8572104397);(59.01275342,0.955012056);(73.02840262,0.8673106349);(85.02840262,0.827927084);(86.03622722,1.176092908);(87.04405182,0.999494831);(89.02331672,1.031907893);(89.04171392,1.35135763);(103.0389659,0.8458783775);(117.0546151,1.341130847);(131.0522772,0.9478202404);(161.0628405,0.9566867422);(189.0757417,1.120995324);(205.0706558,0.8067131909);(218.0784804,0.7559358686);(234.0733945,0.7943041309);(235.0812191,1.071460188);(248.0890437,0.8566264394);(351.1469554,1.362966198);(577.1555723,0.9824731829);(693.2029114,0.7977538558);(723.2134747,0.7906364891);(736.2212993,1.80913373);(737.2239104,0.8736168569);(737.2291239,1.881917634);(738.2317362,0.909045978);(739.2083888,3.320544397);(740.2109824,1.567042352)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9572999615);(43.01783932,0.9043566705);(57.03348852,0.7866396256);(59.01275342,0.8763896138);(73.02840262,0.7959083109);(86.03622722,1.079269735);(87.04405182,0.9172102942);(89.02331672,0.9469549141);(89.04171392,1.094331983);(103.0389659,0.7762404882);(117.0546151,1.23072074);(161.0628405,0.819022652);(189.0757417,1.028708122);(204.0628312,1.015057026);(205.0706558,1.112396977);(217.0706558,0.9053182804);(218.0784804,1.286023627);(219.086305,1.09291397);(233.0655699,0.8487653442);(234.0733945,0.9772140249);(235.0812191,1.129786815);(321.1363921,1.161740794);(336.1234816,0.7906256617);(337.1313062,0.934133334);(415.0843586,0.8367962947);(577.1555723,0.9015899725);(736.2212993,1.588746597);(737.2239104,0.767193594);(737.2291239,1.560534117);(739.2083888,3.047176843);(740.2109824,1.438033827)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.003319098);(43.01783932,0.9478307276);(56.02566392,0.7971005859);(57.03348852,0.8244548119);(59.01275342,0.918519244);(73.02840262,0.8341690596);(85.02840262,0.7962904285);(86.03622722,1.131152179);(87.04405182,0.9613022482);(89.02331672,0.9924767456);(89.04171392,1.299719706);(103.0389659,0.8135557692);(117.0546151,1.289883707);(131.0522772,1.337571621);(189.0757417,1.607296288);(205.0706558,1.339304074);(305.1050937,0.7622701038);(306.1129183,1.066273312);(307.1207429,1.620264763);(321.1363921,0.7640257062);(336.1234816,0.7495221679);(337.1313062,1.035277378);(351.1469554,0.7697622923);(577.1555723,1.352025834);(723.2134747,0.7680747577);(736.2212993,1.740003317);(737.2239104,0.8402343089);(737.2291239,1.720204607);(738.2317362,0.8309317322);(739.2083888,3.193660132);(740.2109824,1.507162708)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.002216589);(43.01783932,0.9467891929);(56.02566392,0.7962246828);(57.03348852,0.8235488503);(73.02840262,0.8332524233);(85.02840262,0.9328645618);(86.03622722,1.135482484);(87.04405182,0.9974759109);(89.02331672,0.9657634214);(89.04171392,1.298291494);(129.036628,0.7850080583);(131.0522772,2.189779113);(261.1152655,0.9644706299);(276.102355,0.9518621197);(277.1101796,1.043147223);(305.1050937,0.9231419312);(306.1129183,1.270818315);(307.1207429,1.406675707);(321.1363921,0.7631861478);(336.1234816,0.7486985469);(337.1313062,1.034139751);(351.1469554,0.7689164302);(505.1160485,1.05503125);(693.2029114,0.7463034215);(723.2134747,0.7595891761);(736.2212993,1.738091295);(737.2239104,0.8393110078);(737.2291239,1.71831434);(738.2317362,0.8300186534);(739.2083888,3.190150742);(740.2109824,1.505506545)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9417264895);(43.01783932,0.8896444864);(55.01783932,1.031640109);(56.02566392,1.241900277);(57.03348852,1.409568853);(59.01275342,0.8136995673);(71.01275342,0.805082763);(72.02057802,0.8470462352);(73.02840262,0.9405750121);(89.02331672,0.9074735004);(89.04171392,1.076529258);(131.0522772,0.7666683415);(158.075751,0.825716921);(159.0835756,1.232147208);(161.0628405,0.8270747344);(189.0941389,1.074904762);(261.1152655,0.906258737);(276.102355,0.89441123);(277.1101796,0.9801867009);(305.1050937,0.8674244862);(306.1129183,1.194116405);(307.1207429,1.321773945);(337.1313062,0.9717228869);(505.1160485,0.9913534519);(621.1633876,0.8016339606);(736.2212993,1.562900674);(737.2239104,0.7547127954);(737.2291239,1.535147158);(738.2317362,0.7415411414);(739.2083888,2.997605);(740.2109824,1.414639718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.449218377);(43.01783932,1.512942529);(59.01275342,0.7436204519);(89.02331672,0.9297196355);(89.04171392,1.249837246);(131.0522772,0.9188011248);(145.0679264,0.7353302002);(158.075751,0.9674736418);(159.0835756,0.8222003288);(161.0628405,0.8569278734);(175.0784897,0.6946269097);(189.0941389,1.101255368);(261.1152655,0.9284750929);(276.102355,0.9163371519);(277.1101796,1.004215354);(305.1050937,0.8886888452);(306.1129183,1.223389408);(307.1207429,1.354176392);(321.1363921,0.7347028594);(336.1234816,0.7207559581);(337.1313062,0.9955440548);(351.1469554,0.7402192787);(505.1160485,1.015655851);(621.1633876,0.7825855414);(723.2134747,0.6982679042);(736.2212993,1.673223037);(737.2239104,0.8079866217);(737.2291239,1.654184189);(738.2317362,0.7990410724);(739.2083888,3.152139694);(740.2109824,1.487568244)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.060260196);(43.01783932,1.001622709);(56.02566392,0.8423382206);(57.03348852,0.8712448737);(59.01275342,0.9706477191);(72.02057802,0.7273284864);(73.02840262,0.8815104314);(73.04679982,1.459580237);(85.02840262,0.8414820845);(86.03622722,1.195348154);(87.04405182,1.015858776);(89.02331672,1.048802511);(89.04171392,0.951189618);(103.0389659,0.8597272805);(117.0546151,1.36308813);(131.0522772,0.7806745041);(146.0573538,0.739378644);(189.0757417,1.139348501);(203.091801,0.7862527976);(205.0706558,0.819920873);(218.0784804,0.7052132545);(233.1023643,0.8073165772);(321.1363921,1.302199528);(423.1864792,1.237726635);(577.1555723,0.9985584455);(665.1896001,0.8123535075);(736.2212993,1.42352304);(737.2291239,1.495488366);(738.2317362,0.7223842636);(739.2083888,3.374909065);(740.2109824,1.592698307)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.050150448);(43.01783932,0.9920720782);(56.02566392,0.8343063922);(57.03348852,0.8629374158);(59.01275342,0.9613924394);(72.02057802,0.7203932941);(73.02840262,0.8731050898);(73.04679982,1.445662908);(85.02840262,0.8334584196);(86.03622722,1.18395032);(87.04405182,1.006172401);(89.02331672,1.038802013);(89.04171392,1.360385976);(103.0389659,0.8515296447);(117.0546151,1.350090868);(131.0522772,0.7071651995);(146.0573538,0.7323285515);(189.0757417,1.682319134);(205.0706558,1.401818001);(233.1023643,1.32103037);(307.1207429,1.155796904);(320.1285675,0.7731710013);(423.1864792,1.225924715);(577.1555723,1.415133568);(665.1896001,0.7074818702);(736.2212993,1.488327589);(737.2239104,0.7187020225);(737.2291239,1.569832736);(738.2317362,0.7582957454);(739.2083888,3.342728773);(740.2109824,1.577511676)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.082805982);(43.01783932,1.022921605);(56.02566392,0.8602500286);(57.03348852,0.889771364);(59.01275342,0.717559696);(72.02057802,0.7427946827);(73.02840262,0.9002552126);(73.04679982,1.49061732);(85.02840262,1.007877278);(86.03622722,1.226787942);(87.04405182,1.0776841);(89.04171392,1.402688612);(129.036628,0.8475371265);(131.0522772,2.363450311);(217.089053,0.7216404077);(261.1152655,1.042024827);(277.1101796,0.750036488);(306.1129183,0.7389285443);(307.1207429,0.9967675032);(320.1285675,0.7972135683);(423.1864792,1.264046136);(505.1160485,1.139867531);(591.1528243,0.8604302447);(621.1633876,0.7983767444);(665.1896001,0.7294817644);(736.2212993,1.534608704);(737.2239104,0.7410508192);(737.2291239,1.618648339);(738.2317362,0.7818757507);(739.2083888,3.446674446);(740.2109824,1.626566064)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9865129688);(43.01783932,0.931954058);(55.01783932,1.080702686);(56.02566392,1.300962374);(57.03348852,1.476604905);(59.01275342,0.7191898525);(71.01275342,0.8433707616);(72.02057802,0.887329926);(73.02840262,0.9853067296);(73.04679982,1.358057991);(89.04171392,1.277948709);(131.0522772,0.8031294331);(158.075751,0.8649862356);(159.0471913,1.134913804);(159.0835756,1.29074547);(160.0550159,1.180113738);(161.0628405,1.771125894);(189.0941389,1.126024912);(261.1152655,0.9493584465);(307.1207429,0.9081258184);(320.1285675,0.7263180449);(423.1864792,1.15163559);(505.1160485,1.038500082);(591.1528243,0.7839129161);(621.1633876,1.348020175);(622.1712122,0.7464487637);(665.1896001,0.7917246872);(736.2212993,1.324508781);(737.2291239,1.303171319);(739.2083888,3.140164624);(740.2109824,1.48191693)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.557911617);(43.01783932,1.626415163);(59.01275342,0.7993929412);(73.04679982,1.42779987);(89.04171392,1.343576645);(131.0522772,0.9877123897);(145.0679264,0.79048091);(157.0679264,0.7321481899);(158.075751,1.040035408);(159.0471913,0.7102096118);(159.0835756,0.8838664099);(161.0628405,0.921198565);(175.0784897,0.7467248205);(189.0941389,1.183850935);(261.1152655,0.9981119179);(277.1101796,0.7184285235);(306.1129183,0.7077886896);(307.1207429,0.9547618243);(320.1285675,0.7636174718);(423.1864792,1.210776827);(505.1160485,1.091831344);(591.1528243,1.080682069);(592.1606489,0.8148895582);(621.1633876,1.375644057);(622.1712122,0.7006920123);(736.2212993,1.469937374);(737.2239104,0.7098215278);(737.2291239,1.457603811);(738.2317362,0.7040844182);(739.2083888,3.388554221);(740.2109824,1.599137774)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.022815133);(43.01783932,0.9662485382);(56.02566392,0.8125894777);(57.03348852,0.8404752385);(59.01275342,0.9363674874);(72.02057802,0.7016415265);(73.02840262,0.8503782489);(73.04679982,1.408032443);(85.02840262,0.8117635777);(86.03622722,1.153132208);(87.04405182,0.9799818312);(89.02331672,1.011762097);(89.04171392,1.169225278);(103.0389659,0.8293644106);(117.0546151,1.314948134);(146.0573538,0.7132661103);(189.0757417,0.97045365);(203.091801,1.008819547);(205.0706558,1.365328814);(233.1023643,0.7788046889);(291.1258288,0.8879186476);(302.0420961,0.7289350643);(307.1207429,1.653947876);(393.1759159,1.09301135);(409.17083,0.829810386);(577.1555723,1.378297778);(665.1896001,0.7836637306);(736.2212993,1.373248673);(737.2291239,1.351126025);(739.2083888,3.255717867);(740.2109824,1.5364492)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9550715499);(43.01783932,0.9022515008);(57.03348852,0.7848084787);(73.02840262,0.7940555882);(73.04679982,1.314774962);(85.02840262,0.8889818951);(86.03622722,1.082068515);(87.04405182,0.9505538766);(89.04171392,1.091784588);(131.0522772,2.088021061);(160.0550159,1.018850203);(161.0628405,1.15510171);(261.1152655,0.9191011893);(276.102355,0.9070857932);(277.1101796,0.994076775);(289.1101796,0.8093271606);(290.1180042,1.149672114);(291.1258288,0.977042042);(305.1050937,0.7589234031);(306.1129183,0.8737802164);(307.1207429,1.010208987);(343.0448348,0.9388742006);(393.1759159,1.028088637);(409.17083,0.8264660747);(505.1160485,1.005401768);(621.1633876,0.9716252321);(665.1896001,0.7664914178);(736.2212993,1.282295007);(737.2291239,1.261637597);(739.2083888,3.040083597);(740.2109824,1.434686358)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9320957305);(43.01783932,0.8805463546);(55.01783932,1.02108983);(56.02566392,1.22919973);(57.03348852,1.395153608);(72.02057802,0.8383837432);(73.02840262,0.9309560289);(73.04679982,1.283145884);(89.04171392,1.065519911);(158.075751,0.8172725576);(159.0835756,1.219546402);(161.0628405,0.818616485);(189.0941389,1.063912028);(261.1152655,0.8969906962);(276.102355,0.8852643502);(277.1101796,0.9701626206);(290.1180042,1.122014857);(291.1258288,0.9535376862);(306.1129183,0.8527599939);(307.1207429,0.9859067455);(343.0448348,0.9162880351);(393.1759159,1.003356272);(409.17083,0.8065840718);(505.1160485,0.9812151726);(621.1633876,1.534658202);(622.1712122,0.8633662718);(665.1896001,0.8681554965);(736.2212993,1.181880245);(737.2291239,1.152643339);(739.2083888,2.966949378);(740.2109824,1.400172615)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.375761761);(43.01783932,1.436255923);(73.04679982,1.260862581);(89.04171392,1.047015933);(131.0522772,0.8722297988);(158.075751,0.9184352491);(159.0471913,1.083879313);(159.0835756,0.780525413);(160.0550159,1.054403577);(161.0628405,1.597102977);(189.0941389,1.045435973);(261.1152655,0.881413422);(276.102355,0.8698907175);(277.1101796,0.9533146319);(289.1101796,0.77614068);(290.1180042,1.10252978);(291.1258288,0.9369784085);(306.1129183,0.8379508367);(307.1207429,0.968785342);(343.0448348,0.9003756404);(393.1759159,0.985931837);(409.17083,0.7925768125);(505.1160485,0.9641752436);(591.1528243,0.7874882537);(621.1633876,1.471268721);(622.1712122,0.7741146873);(665.1896001,0.735061418);(736.2212993,1.229714468);(737.2291239,1.209904116);(739.2083888,2.992367006);(740.2109824,1.412167786)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.035164816);(43.01783932,0.9779152242);(56.02566392,0.8224008522);(57.03348852,0.8506233115);(72.02057802,0.7101132923);(73.02840262,0.8606458929);(73.04679982,1.42503332);(85.02840262,0.9635328159);(86.03622722,1.172811875);(87.04405182,1.030268286);(89.04171392,1.340973289);(129.036628,0.8105827258);(131.0522772,2.260824511);(217.089053,0.6898897606);(261.1152655,1.485079344);(277.1101796,1.237718475);(302.0420961,0.737736378);(377.1446175,0.6979008823);(378.1524421,0.9762275854);(379.1602667,1.483427067);(393.1759159,0.6992167878);(409.17083,0.9472299947);(423.1864792,0.709600517);(505.1160485,1.559186689);(665.1896001,0.6973861142);(736.2212993,1.467089176);(737.2239104,0.7084461552);(737.2291239,1.454779512);(738.2317362,0.702720162);(739.2083888,3.295028082);(740.2109824,1.555000607)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9461611096);(43.01783932,0.8938338507);(55.01783932,1.036498135);(56.02566392,1.247748426);(57.03348852,1.416206558);(71.01275342,0.8088739235);(72.02057802,0.851035003);(73.02840262,0.9450042099);(73.04679982,1.302508631);(89.04171392,1.2256761);(131.0522772,0.7702786072);(158.075751,0.8296052483);(159.0471913,0.986971458);(159.0835756,1.237949429);(160.0550159,1.009344733);(161.0628405,1.640462209);(189.0941389,1.079966523);(261.1152655,1.357391884);(277.1101796,1.131299159);(302.0420961,0.6743056364);(378.1524421,0.8922913155);(379.1602667,1.35588167);(409.17083,0.8657869442);(423.1864792,0.6485889031);(505.1160485,1.425127463);(621.1633876,1.055914146);(665.1896001,0.7593403557);(736.2212993,1.270331701);(737.2291239,1.249867017);(739.2083888,3.011720818);(740.2109824,1.421301301)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.483085734);(43.01783932,1.548299081);(59.01275342,0.7609984122);(73.04679982,1.359223203);(89.04171392,1.279045187);(131.0522772,0.9402729515);(145.0679264,0.7525144223);(157.0679264,0.6969833998);(158.075751,0.9900829158);(159.0471913,0.676098523);(159.0835756,0.8414146534);(161.0628405,0.8769537597);(175.0784897,0.7108599206);(189.0941389,1.12699104);(261.1152655,1.416496214);(277.1101796,1.180558831);(302.0420961,0.7036666362);(378.1524421,0.9311439719);(379.1602667,1.414920241);(393.1759159,0.6669259369);(409.17083,0.9034855322);(423.1864792,0.6768301303);(505.1160485,1.487181174);(591.1528243,0.8489206693);(621.1633876,1.062287001);(736.2212993,1.399336859);(737.2239104,0.6757290786);(737.2291239,1.387595673);(738.2317362,0.6702675201);(739.2083888,3.225803293);(740.2109824,1.522331815)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.003385745);(43.01783932,0.9478936884);(57.03348852,0.8442875182);(59.01275342,0.8669762989);(73.04679982,1.381285469);(89.02331672,0.9668900516);(89.04171392,0.9001659277);(159.0835756,1.328924194);(175.0784897,0.7242925928);(203.091801,0.751003106);(233.1023643,0.784280532);(261.1336627,1.203141175);(302.0420961,0.7150882194);(333.1547893,0.8575631753);(348.1418788,0.8461750771);(349.1497034,0.9273198783);(377.1446175,0.8201423805);(378.1524421,1.129020733);(379.1602667,1.249712504);(393.1759159,0.6777511625);(408.1630054,0.66472812);(409.17083,0.9181504809);(423.1864792,0.6878161161);(433.0765247,1.189585703);(447.0921739,0.7094159573);(665.1896001,0.7687772604);(736.2212993,1.347162452);(737.2291239,1.325460046);(739.2083888,3.193872275);(740.2109824,1.507262823);(741.2107736,0.6600566853)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.477149783);(43.01783932,1.542102118);(59.01275342,0.8497141278);(73.04679982,1.353783004);(89.02331672,0.9476385202);(89.04171392,1.273925894);(145.0679264,0.749502534);(157.0679264,0.8141516433);(158.075751,0.99098422);(159.0835756,0.8705391336);(233.1023643,1.279399814);(261.1336627,1.179185701);(302.0420961,0.7008502579);(333.1547893,0.8404884268);(348.1418788,0.8293270745);(349.1497034,0.9088562197);(377.1446175,0.803812709);(378.1524421,1.106541054);(379.1602667,1.224829758);(393.1759159,0.6642566108);(409.17083,0.8998693922);(423.1864792,0.6741211633);(433.0765247,1.165900129);(447.0921739,0.6952909349);(621.1633876,0.8337984573);(736.2212993,1.393736107);(737.2239104,0.6730245185);(737.2291239,1.382041914);(738.2317362,0.6675848195);(739.2083888,3.212892232);(740.2109824,1.516238784)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9079204722);(43.01783932,1.536673687);(59.01275342,0.8467230064);(73.04679982,1.349017484);(89.02331672,0.9443026902);(89.04171392,1.12021946);(128.0651877,0.7406326621);(129.0730123,1.199011726);(131.0522772,0.7874426214);(145.0679264,1.055842326);(203.091801,0.9784888349);(231.1230994,1.160816332);(233.1023643,0.7659590819);(261.1336627,0.9948125769);(302.0420961,0.6983831597);(333.1547893,0.8375297813);(348.1418788,0.8264077186);(349.1497034,0.9056569092);(377.1446175,0.8009831675);(378.1524421,1.102645864);(379.1602667,1.220518173);(393.1759159,0.6619183277);(409.17083,0.8967017167);(423.1864792,0.6717481555);(433.0765247,1.161795985);(447.0921739,0.6928434064);(665.1896001,0.7508179797);(736.2212993,1.315691609);(737.2291239,1.294496189);(739.2083888,3.201582369);(740.2109824,1.510901396)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.02818394);(43.01783932,0.9713204237);(56.02566392,0.8168547994);(57.03348852,0.8448869339);(59.01275342,0.9412825258);(73.02840262,0.8548419257);(86.03622722,1.159185055);(87.04405182,0.9851258034);(89.02331672,1.017072885);(103.0389659,0.8337177847);(117.0546151,1.321850361);(189.0757417,1.10487957);(204.0628312,1.090217668);(205.0706558,1.194765228);(233.0655699,1.05670866);(234.0733945,1.454681931);(235.0812191,1.610187152);(249.0968683,0.8732633714);(264.0839578,0.8565209816);(265.0917824,1.18306344);(279.1074316,0.8863039071);(649.1950961,0.8591452564);(765.2424352,0.9228716111);(795.2529985,0.8223786902);(808.2608231,1.883136036);(809.2632148,1.070202356);(809.2686477,1.857822587);(810.2710405,1.056095221);(811.2479126,4.282311386);(812.2502852,2.386701452);(813.2498433,1.21087916)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.060814241);(43.01783932,1.002146112);(56.02566392,0.8427783887);(57.03348852,0.8717001471);(59.01275342,0.971154936);(73.02840262,0.8819710691);(86.03622722,1.195972789);(87.04405182,1.016389618);(89.02331672,1.049350568);(103.0389659,0.8601765354);(117.0546151,1.363800418);(189.0757417,1.139943873);(204.0628312,1.124816663);(205.0706558,1.232682129);(233.0655699,1.090244218);(234.0733945,1.500847513);(235.0812191,1.661287826);(249.0968683,0.9009771352);(264.0839578,0.8837034113);(265.0917824,1.220608975);(279.1074316,0.9144315235);(649.1950961,0.8864109697);(765.2424352,0.9521597351);(795.2529985,0.8484775849);(808.2608231,1.942898977);(809.2632148,1.104166147);(809.2686477,1.916782184);(810.2710405,1.08961131);(811.2479126,4.418214219);(812.2502852,2.462445474);(813.2498433,1.249307452)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.023969184);(43.01783932,0.9673387646);(56.02566392,0.8135063293);(57.03348852,0.8414235539);(59.01275342,0.9374239987);(73.02840262,0.8513377379);(85.02840262,0.8126794974);(86.03622722,1.154433297);(87.04405182,0.981087553);(89.02331672,1.012903677);(89.04171392,1.326470242);(103.0389659,0.8303001895);(117.0546151,1.316431801);(131.0522772,0.9303646317);(161.0628405,0.9390678429);(189.0757417,1.100350422);(205.0706558,0.7918562917);(218.0784804,0.7420141142);(234.0733945,0.7796757642);(235.0812191,1.051727554);(248.0890437,0.8408503089);(249.0968683,0.7310145072);(351.1469554,1.33786502);(649.1950961,0.8556234283);(808.2608231,1.585593069);(809.2632148,0.9011061362);(809.2686477,1.567552686);(810.2710405,0.8910887998);(811.2479126,4.264757236);(812.2502852,2.37691783);(813.2498433,1.205915497)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9367894506);(43.01783932,0.8849804895);(57.03348852,0.7697855765);(59.01275342,0.8576126375);(73.02840262,0.7788556766);(86.03622722,1.056145976);(87.04405182,0.8975587195);(89.02331672,0.9266660497);(89.04171392,1.07088551);(117.0546151,1.204352087);(161.0628405,0.8014747843);(189.0757417,1.006667665);(204.0628312,0.9933090479);(205.0706558,1.088563455);(217.0706558,0.8859214965);(218.0784804,1.258470088);(219.086305,1.069497878);(233.0655699,0.8305802282);(234.0733945,0.9562768477);(235.0812191,1.105580708);(321.1363921,1.136850062);(336.1234816,0.7736862102);(337.1313062,0.9141191768);(649.1950961,0.7827764875);(808.2608231,1.388169307);(809.2632148,0.7889085195);(809.2686477,1.363519803);(810.2710405,0.7751045539);(811.2479126,3.901659982);(812.2502852,2.174549374);(813.2498433,1.103245032)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9829996484);(43.01783932,0.9286350411);(56.02566392,0.780957521);(57.03348852,0.807757763);(59.01275342,0.8999171805);(73.02840262,0.8172752754);(85.02840262,0.7801637711);(86.03622722,1.108243824);(87.04405182,0.9418337334);(89.02331672,0.9723768776);(89.04171392,1.273397483);(103.0389659,0.7970794502);(117.0546151,1.263760685);(131.0522772,1.310697438);(189.0757417,1.574744953);(205.0706558,1.312180179);(305.1050937,0.7468324339);(306.1129183,1.044678899);(307.1207429,1.587450787);(321.1363921,0.7485524814);(336.1234816,0.7343426721);(337.1313062,1.014310701);(351.1469554,0.7541728888);(649.1950961,1.175260183);(808.2608231,1.522152671);(809.2632148,0.8650524144);(809.2686477,1.504834093);(810.2710405,0.8554358768);(811.2479126,4.094122097);(812.2502852,2.28181612);(813.2498433,1.157666195)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9805714623);(43.01783932,0.9263411454);(56.02566392,0.7790284153);(57.03348852,0.8057624559);(73.02840262,0.8152564583);(85.02840262,0.9127172481);(86.03622722,1.11095918);(87.04405182,0.9759331694);(89.02331672,0.9449055826);(89.04171392,1.270251962);(129.036628,0.768199205);(131.0522772,2.143074894);(261.1152655,0.9436407118);(276.102355,0.9313045109);(277.1101796,1.020618106);(305.1050937,0.9032045995);(306.1129183,1.243372128);(307.1207429,1.376295373);(320.1285675,0.6825450682);(321.1363921,0.746703422);(336.1234816,0.7325287135);(337.1313062,1.011805171);(351.1469554,0.752309946);(577.1555723,0.9235071903);(808.2608231,1.51839268);(809.2632148,0.8629155792);(809.2686477,1.501116882);(810.2710405,0.8533227962);(811.2479126,4.084008878);(812.2502852,2.276179624);(813.2498433,1.154806551)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9252027986);(43.01783932,0.8740346351);(55.01783932,1.013538778);(56.02566392,1.220109687);(57.03348852,1.384836321);(59.01275342,0.7994222583);(71.01275342,0.7909566459);(72.02057802,0.83218382);(73.02840262,0.9240715252);(89.02331672,0.8915508182);(89.04171392,1.057640295);(131.0522772,0.7532162502);(158.075751,0.8112287534);(159.0835756,1.210527747);(161.0628405,0.8125627424);(189.0941389,1.056044303);(261.1152655,0.8903573692);(276.102355,0.8787177406);(277.1101796,0.9629881807);(305.1050937,0.8522045107);(306.1129183,1.173164238);(307.1207429,1.298581878);(337.1313062,0.9546728742);(577.1555723,0.8713607013);(808.2608231,1.370999777);(809.2632148,0.7791509284);(809.2686477,1.34665515);(810.2710405,0.7655176967);(811.2479126,3.853402418);(812.2502852,2.147653525);(813.2498433,1.089599579)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.408577559);(43.01783932,1.470514678);(59.01275342,0.7227669052);(89.02331672,0.9036472597);(89.04171392,1.214787727);(131.0522772,0.8930349397);(145.0679264,0.7147091392);(158.075751,0.9403425203);(159.0835756,0.7991431457);(161.0628405,0.8328968164);(175.0784897,0.675147302);(189.0941389,1.07037257);(261.1152655,0.9024376182);(276.102355,0.8906400647);(277.1101796,0.9760538747);(305.1050937,0.8637671069);(306.1129183,1.189081572);(307.1207429,1.316200862);(321.1363921,0.7140993911);(336.1234816,0.7005436065);(337.1313062,0.9676257473);(351.1469554,0.719461112);(577.1555723,0.883183206);(693.2029114,0.6759783149);(808.2608231,1.452093638);(809.2632148,0.8252372648);(809.2686477,1.435572169);(810.2710405,0.8160633407);(811.2479126,3.976022309);(812.2502852,2.215994439);(813.2498433,1.124271946)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.059664876);(43.01783932,1.001060313);(56.02566392,0.8418652604);(57.03348852,0.8707556829);(59.01275342,0.9701027151);(73.02840262,0.8810154766);(86.03622722,1.194676984);(87.04405182,1.015288386);(89.02331672,1.048213624);(103.0389659,0.8592445567);(117.0546151,1.362322776);(189.0757417,1.138708774);(204.0628312,1.123597953);(205.0706558,1.231346551);(233.0655699,1.089062967);(234.0733945,1.499221384);(235.0812191,1.659487864);(249.0968683,0.9000009501);(264.0839578,0.8827459419);(265.0917824,1.219286477);(279.1074316,0.913440761);(649.1950961,0.8854505667);(765.2424352,0.951128095);(795.2529985,0.8475582817);(808.2608231,1.940793897);(809.2632148,1.102969812);(809.2686477,1.914705401);(810.2710405,1.088430745);(811.2479126,3.011640349);(812.2502852,1.678506242);(813.2498433,0.8515804219)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.031978037);(43.01783932,0.9749046895);(56.02566392,0.8198690721);(57.03348852,0.8480046479);(59.01275342,0.9447559489);(73.02840262,0.8579963746);(86.03622722,1.163462559);(87.04405182,0.9887610124);(89.02331672,1.020825982);(103.0389659,0.8367942835);(117.0546151,1.326728116);(189.0757417,1.108956682);(204.0628312,1.094240676);(205.0706558,1.199174026);(233.0655699,1.060608017);(234.0733945,1.460049847);(235.0812191,1.616128898);(249.0968683,0.8764857972);(264.0839578,0.8596816264);(265.0917824,1.187429058);(279.1074316,0.8895744537);(649.1950961,0.862315585);(765.2424352,0.9262770961);(795.2529985,0.8254133466);(808.2608231,1.890084989);(809.2632148,1.074151505);(809.2686477,1.864678131);(810.2710405,1.059992314);(811.2479126,4.298113527);(812.2502852,2.39550861);(813.2498433,1.215347421)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.02033555);(43.01783932,0.9639060878);(56.02566392,0.8106195389);(57.03348852,0.838437697);(59.01275342,0.9340974768);(73.02840262,0.8483166998);(85.02840262,0.8097956411);(86.03622722,1.1503367);(87.04405182,0.9776060876);(89.02331672,1.009309309);(89.04171392,1.321763159);(103.0389659,0.8273538048);(117.0546151,1.311760341);(131.0522772,0.9270631605);(161.0628405,0.9357354877);(189.0757417,1.096445743);(205.0706558,0.7890463281);(218.0784804,0.7393810194);(234.0733945,0.7769090241);(235.0812191,1.047995417);(248.0890437,0.8378664862);(249.0968683,0.7284204454);(351.1469554,1.333117502);(649.1950961,0.8525871821);(808.2608231,1.579966469);(809.2632148,0.897908491);(809.2686477,1.561990103);(810.2710405,0.887926702);(811.2479126,4.249623414);(812.2502852,2.368483152);(813.2498433,1.201636212)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9286872418);(43.01783932,0.8773263717);(57.03348852,0.7631277693);(59.01275342,0.8501952219);(73.02840262,0.772119423);(86.03622722,1.047011464);(87.04405182,0.8897958138);(89.02331672,0.9186513972);(89.04171392,1.061623516);(117.0546151,1.193935752);(161.0628405,0.7945429);(189.0757417,0.9979610855);(204.0628312,0.984718006);(205.0706558,1.079148566);(217.0706558,0.8782592401);(218.0784804,1.247585692);(219.086305,1.060247886);(233.0655699,0.8233966135);(234.0733945,0.9480060941);(235.0812191,1.096018639);(321.1363921,1.127017547);(336.1234816,0.7669946669);(337.1313062,0.9062130411);(649.1950961,0.7760063231);(808.2608231,1.376163154);(809.2632148,0.7820853197);(809.2686477,1.351726842);(810.2710405,0.7684007434);(811.2479126,3.86791487);(812.2502852,2.155741889);(813.2498433,1.093703164)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9777356238);(43.01783932,0.9236621424);(56.02566392,0.7767754446);(57.03348852,0.8034321696);(59.01275342,0.8950980677);(73.02840262,0.8128987152);(85.02840262,0.7759859453);(86.03622722,1.102309109);(87.04405182,0.9367901548);(89.02331672,0.9671697387);(89.04171392,1.26657836);(103.0389659,0.7928110399);(117.0546151,1.256993167);(131.0522772,1.303733933);(189.0757417,1.566312095);(205.0706558,1.305153372);(305.1050937,0.7428330995);(306.1129183,1.039084578);(307.1207429,1.578949889);(321.1363921,0.7445439361);(336.1234816,0.7304102212);(337.1313062,1.008879004);(351.1469554,0.7501342458);(649.1950961,1.168966591);(808.2608231,1.514001449);(809.2632148,0.8604200046);(809.2686477,1.496775612);(810.2710405,0.8508549642);(811.2479126,4.072197817);(812.2502852,2.269596852);(813.2498433,1.15146682)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9736752684);(43.01783932,0.9198263442);(56.02566392,0.7735496398);(57.03348852,0.8000956643);(73.02840262,0.8095228971);(85.02840262,0.9062982615);(86.03622722,1.103145991);(87.04405182,0.9690695959);(89.02331672,0.9382602209);(89.04171392,1.261318494);(129.036628,0.7628425684);(131.0522772,2.128189565);(261.1152655,0.9370042457);(276.102355,0.9247548032);(277.1101796,1.013440271);(305.1050937,0.8968525138);(306.1129183,1.234627701);(307.1207429,1.36661612);(320.1285675,0.6777448438);(321.1363921,0.7414519827);(336.1234816,0.7273769625);(337.1313062,1.004689316);(351.1469554,0.747019077);(577.1555723,0.9170123199);(808.2608231,1.507714081);(809.2632148,0.8568468394);(809.2686477,1.49055978);(810.2710405,0.8473215208);(811.2479126,4.055286732);(812.2502852,2.260171636);(813.2498433,1.146684991)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9203879308);(43.01783932,0.8694860526);(55.01783932,1.008264199);(56.02566392,1.213760088);(57.03348852,1.377629465);(59.01275342,0.7952619677);(71.01275342,0.7868404113);(72.02057802,0.8278530342);(73.02840262,0.9192625446);(89.02331672,0.8869110793);(89.04171392,1.052136206);(131.0522772,0.7492964212);(158.075751,0.8070070204);(159.0835756,1.204228013);(161.0628405,0.8083340671);(189.0941389,1.05054852);(261.1152655,0.8857238412);(276.102355,0.8741447867);(277.1101796,0.9579766731);(305.1050937,0.8477695348);(306.1129183,1.167058949);(307.1207429,1.2918239);(337.1313062,0.9497046405);(577.1555723,0.8668260342);(808.2608231,1.363864927);(809.2632148,0.7750961322);(809.2686477,1.339646993);(810.2710405,0.7615338496);(811.2479126,3.833348843);(812.2502852,2.136476875);(813.2498433,1.083929171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.405938981);(43.01783932,1.467760078);(59.01275342,0.7214130027);(89.02331672,0.9019545283);(89.04171392,1.21251216);(131.0522772,0.8913620875);(145.0679264,0.7133703307);(158.075751,0.9385810505);(159.0835756,0.7976461736);(161.0628405,0.8313366162);(175.0784897,0.6738826016);(189.0941389,1.068367525);(261.1152655,0.9007471527);(276.102355,0.8889716986);(277.1101796,0.9742255097);(305.1050937,0.8621490798);(306.1129183,1.186854159);(307.1207429,1.313735326);(321.1363921,0.7127617248);(336.1234816,0.6992313331);(337.1313062,0.96581317);(351.1469554,0.718113402);(577.1555723,0.8815288083);(693.2029114,0.6747120578);(808.2608231,1.449373545);(809.2632148,0.8236914127);(809.2686477,1.432883025);(810.2710405,0.8145346734);(811.2479126,3.968574339);(812.2502852,2.211843391);(813.2498433,1.122165936)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.026236545);(43.01783932,0.9694807299);(56.02566392,0.8153076655);(57.03348852,0.8432867068);(59.01275342,0.9394997242);(73.02840262,0.8532228437);(85.02840262,0.8144790028);(86.03622722,1.156989543);(87.04405182,0.9832599621);(89.02331672,1.015146536);(89.04171392,1.329407428);(103.0389659,0.8321387122);(117.0546151,1.319346759);(131.0522772,0.9324247257);(161.0628405,0.9411472083);(189.0757417,1.102786913);(205.0706558,0.7936096886);(218.0784804,0.7436571461);(234.0733945,0.7814021898);(235.0812191,1.054056381);(248.0890437,0.8427121925);(249.0968683,0.7326331829);(351.1469554,1.340827437);(649.1950961,0.8575180239);(808.2608231,1.589104027);(809.2632148,0.9031014435);(809.2686477,1.571023697);(810.2710405,0.8930619259);(811.2479126,4.274200631);(812.2502852,2.382181007);(813.2498433,1.208585739)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9398286949);(43.01783932,0.8878516489);(57.03348852,0.7722830068);(59.01275342,0.8603950069);(73.02840262,0.7813825333);(86.03622722,1.059572451);(87.04405182,0.9004706867);(89.02331672,0.9296724504);(89.04171392,1.074359805);(117.0546151,1.20825939);(161.0628405,0.8040750246);(189.0757417,1.009933616);(204.0628312,0.9965316598);(205.0706558,1.092095102);(217.0706558,0.8887957088);(218.0784804,1.262552967);(219.086305,1.072967671);(233.0655699,0.8332748958);(234.0733945,0.9593793153);(235.0812191,1.109167565);(321.1363921,1.140538367);(336.1234816,0.7761962955);(337.1313062,0.9170848714);(649.1950961,0.7853160645);(808.2608231,1.392672972);(809.2632148,0.7914679908);(809.2686477,1.367943497);(810.2710405,0.7776192407);(811.2479126,3.914318213);(812.2502852,2.181604306);(813.2498433,1.106824312)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9881787725);(43.01783932,0.9335277348);(56.02566392,0.785072147);(57.03348852,0.8120135913);(59.01275342,0.9046585685);(73.02840262,0.8215812486);(85.02840262,0.7842742151);(86.03622722,1.114082822);(87.04405182,0.9467959669);(89.02331672,0.9775000336);(89.04171392,1.280106624);(103.0389659,0.8012790177);(117.0546151,1.270419053);(131.0522772,1.317548074);(189.0757417,1.583041802);(205.0706558,1.319093654);(305.1050937,0.7507672653);(306.1129183,1.050182992);(307.1207429,1.595814579);(321.1363921,0.7524963752);(336.1234816,0.7382116988);(337.1313062,1.019654794);(351.1469554,0.7581463948);(649.1950961,1.181452269);(808.2608231,1.530172428);(809.2632148,0.8696101106);(809.2686477,1.512762603);(810.2710405,0.8599429065);(811.2479126,4.115692772);(812.2502852,2.293838311);(813.2498433,1.163765584)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9823673947);(43.01783932,0.9280377541);(56.02566392,0.7804552184);(57.03348852,0.8072382228);(73.02840262,0.8167496137);(85.02840262,0.9143889044);(86.03622722,1.112993919);(87.04405182,0.9777206067);(89.02331672,0.9466361924);(89.04171392,1.272578449);(129.036628,0.7695940977);(131.0522772,2.14695097);(261.1152655,0.945369005);(276.102355,0.9330102101);(277.1101796,1.022487385);(305.1050937,0.9048588333);(306.1129183,1.245649384);(307.1207429,1.37881608);(320.1285675,0.6837951605);(321.1363921,0.7480710214);(336.1234816,0.7338703516);(337.1313062,1.013658309);(351.1469554,0.7536878138);(577.1555723,0.9251986086);(808.2608231,1.521173641);(809.2632148,0.864496023);(809.2686477,1.503866202);(810.2710405,0.8548856706);(811.2479126,4.091488806);(812.2502852,2.280348483);(813.2498433,1.156921598)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9249108434);(43.01783932,0.8737588264);(55.01783932,1.013218948);(56.02566392,1.219724671);(57.03348852,1.384399325);(59.01275342,0.7991699941);(71.01275342,0.7907070531);(72.02057802,0.8319212176);(73.02840262,0.923779927);(89.02331672,0.8912694821);(89.04171392,1.057306548);(131.0522772,0.7529785667);(158.075751,0.8109727636);(159.0835756,1.210145755);(161.0628405,0.8123063317);(189.0941389,1.055711059);(261.1152655,0.8900764097);(276.102355,0.8784404541);(277.1101796,0.9626843019);(305.1050937,0.8519355907);(306.1129183,1.172794036);(307.1207429,1.2981721);(337.1313062,0.9543716195);(577.1555723,0.8710857363);(808.2608231,1.370567147);(809.2632148,0.778905061);(809.2686477,1.346230202);(810.2710405,0.7652761314);(811.2479126,3.852186446);(812.2502852,2.146975816);(813.2498433,1.089255747)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.415530385);(43.01783932,1.477773229);(59.01275342,0.7263345271);(89.02331672,0.9081077182);(89.04171392,1.220783993);(131.0522772,0.8974430151);(145.0679264,0.7182369875);(158.075751,0.9449841088);(159.0835756,0.8030877654);(161.0628405,0.8370080463);(175.0784897,0.6784798706);(189.0941389,1.075655994);(261.1152655,0.9068921058);(276.102355,0.8950363188);(277.1101796,0.9808717367);(305.1050937,0.8680307144);(306.1129183,1.194950952);(307.1207429,1.322697711);(321.1363921,0.7176242296);(336.1234816,0.7040015328);(337.1313062,0.9724020075);(351.1469554,0.7230124163);(577.1555723,0.8875426526);(693.2029114,0.6793149855);(808.2608231,1.459261261);(809.2632148,0.8293106867);(809.2686477,1.442658242);(810.2710405,0.8200914796);(811.2479126,3.9956482);(812.2502852,2.226932724);(813.2498433,1.129821422)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.050437614);(43.01783932,0.9923433625);(56.02566392,0.8345345352);(57.03348852,0.863173388);(59.01275342,0.9616553343);(72.02057802,0.7205902872);(73.02840262,0.8733438423);(85.02840262,0.8336863306);(86.03622722,1.184274074);(87.04405182,1.006447541);(89.02331672,1.039086075);(89.04171392,0.9423774991);(103.0389659,0.8517624974);(117.0546151,1.350460054);(131.0522772,0.7734420906);(146.0573538,0.7325288084);(189.0757417,1.128793219);(203.091801,0.7789687051);(205.0706558,0.8123248689);(233.1023643,0.7998373433);(321.1363921,1.290135543);(423.1864792,1.226259947);(649.1950961,0.8777403129);(737.2291239,0.7149579777);(808.2608231,1.259262185);(809.2632148,0.7156494968);(809.2686477,1.238976904);(810.2710405,0.7043070723);(811.2479126,4.374996321);(812.2502852,2.438358431);(813.2498433,1.23708703)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.051938279);(43.01783932,0.9937610336);(55.01783932,0.6942338771);(56.02566392,0.835726759);(57.03348852,0.8644065256);(59.01275342,0.9630291641);(72.02057802,0.7216197293);(73.02840262,0.8745915095);(85.02840262,0.8348773428);(86.03622722,1.185965939);(87.04405182,1.007885362);(89.02331672,1.040570524);(89.04171392,1.362701969);(103.0389659,0.8529793333);(117.0546151,1.352389334);(131.0522772,0.7083691145);(146.0573538,0.7335753059);(189.0757417,1.685183202);(205.0706558,1.404204529);(233.1023643,1.323279361);(307.1207429,1.157764593);(320.1285675,0.774487288);(423.1864792,1.228011793);(649.1950961,1.257682214);(808.2608231,1.331162651);(809.2632148,0.7565111481);(809.2686477,1.319994631);(810.2710405,0.7503622953);(811.2479126,4.381246482);(812.2502852,2.441841892);(813.2498433,1.238854344)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.075238089);(43.01783932,1.015772253);(55.01783932,0.7096107468);(56.02566392,0.8542376123);(57.03348852,0.8835526187);(59.01275342,0.7125445638);(72.02057802,0.7376031794);(73.02840262,0.893963194);(85.02840262,1.000833073);(86.03622722,1.218213737);(87.04405182,1.070152005);(89.04171392,1.392885011);(129.036628,0.8416688191);(131.0522772,2.347156002);(217.089053,0.7165967548);(261.1152655,1.034741959);(277.1101796,0.7447943707);(306.1129183,0.733764062);(307.1207429,0.9898009458);(320.1285675,0.7916417233);(423.1864792,1.255211528);(577.1555723,1.012664701);(663.1923481,0.7595110436);(693.2029114,0.7045565936);(808.2608231,1.360647116);(809.2632148,0.7732674225);(809.2686477,1.349231731);(810.2710405,0.7669823762);(811.2479126,4.478288499);(812.2502852,2.495927246);(813.2498433,1.266294234)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9829667336);(43.01783932,0.9286039467);(55.01783932,1.076817865);(56.02566392,1.296285782);(57.03348852,1.471296928);(59.01275342,0.7166045683);(71.01275342,0.8403390822);(72.02057802,0.8841402258);(73.02840262,0.9817648305);(89.04171392,1.273354844);(131.0522772,0.8002424098);(158.075751,0.8618768546);(159.0471913,1.130834109);(159.0835756,1.286105605);(160.0550159,1.175871563);(161.0628405,1.764759198);(189.0941389,1.121977171);(261.1152655,0.9459457713);(277.1101796,0.6808799811);(307.1207429,0.9048613628);(320.1285675,0.7237071369);(423.1864792,1.147495786);(577.1555723,0.925763069);(663.1923481,0.6943337455);(693.2029114,1.193675898);(737.2291239,0.7007899394);(808.2608231,1.17837825);(809.2686477,1.159395917);(811.2479126,4.093985009);(812.2502852,2.281739716);(813.2498433,1.157627432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.540427732);(43.01783932,1.608162487);(59.01275342,0.79042164);(89.04171392,1.328498165);(131.0522772,0.9766276466);(145.0679264,0.7816096253);(157.0679264,0.7239315525);(158.075751,1.028363462);(159.0471913,0.7022391832);(159.0835756,0.8739470932);(161.0628405,0.9108602828);(175.0784897,0.7383445948);(189.0941389,1.170564999);(261.1152655,0.9869104646);(277.1101796,0.710365857);(290.1180042,0.6659057983);(306.1129183,0.6998454302);(307.1207429,0.9440468736);(320.1285675,0.7550476659);(423.1864792,1.197188711);(577.1555723,0.9658537395);(663.1923481,0.9498628226);(664.2001727,0.7162440041);(693.2029114,1.20881155);(808.2608231,1.297750484);(809.2632148,0.7375227269);(809.2686477,1.28686278);(810.2710405,0.7315282102);(811.2479126,4.348198641);(812.2502852,2.423423024);(813.2498433,1.229509637)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.019580629);(43.01783932,0.9631929177);(56.02566392,0.8100197817);(57.03348852,0.8378173578);(59.01275342,0.9334063614);(72.02057802,0.6994226872);(73.02840262,0.8476890514);(85.02840262,0.8091964934);(86.03622722,1.149485595);(87.04405182,0.9768827812);(89.02331672,1.008562547);(89.04171392,1.165527773);(103.0389659,0.8267416663);(117.0546151,1.310789802);(146.0573538,0.71101051);(189.0757417,0.9673847314);(203.091801,1.005629302);(205.0706558,1.361011161);(233.1023643,0.7763418323);(291.1258288,0.885110734);(307.1207429,1.648717506);(393.1759159,1.08955486);(409.17083,0.8271862313);(423.1864792,0.6989176316);(649.1950961,1.218995875);(808.2608231,1.222270903);(809.2632148,0.6946270343);(809.2686477,1.20258151);(811.2479126,4.246479223);(812.2502852,2.366730771);(813.2498433,1.200747151)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.950320506);(43.01783932,0.8977632125);(57.03348852,0.7809044157);(73.02840262,0.790105525);(85.02840262,0.884559617);(86.03622722,1.076685719);(87.04405182,0.945825306);(89.04171392,1.086353459);(131.0522772,2.077759807);(159.0471913,0.9913102598);(160.0550159,1.01378189);(161.0628405,1.149306291);(261.1152655,0.9145290815);(276.102355,0.9025734565);(277.1101796,0.9891316979);(289.1101796,0.8053011283);(290.1180042,1.143953021);(291.1258288,0.9721817049);(305.1050937,0.7551481065);(306.1129183,0.8694335597);(307.1207429,1.005183659);(393.1759159,1.022974367);(409.17083,0.8223547842);(415.0843586,0.830695404);(577.1555723,0.8950166858);(693.2029114,0.8591855975);(808.2608231,1.139242028);(809.2686477,1.120890135);(811.2479126,3.958015844);(812.2502852,2.205958724);(813.2498433,1.119180384)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.92816944);(43.01783932,0.8768372069);(55.01783932,1.016788667);(56.02566392,1.22402194);(57.03348852,1.389276767);(71.01275342,0.7934928301);(72.02057802,0.8348521982);(73.02840262,0.9270345392);(89.04171392,1.061031594);(158.075751,0.8138299397);(159.0835756,1.214409276);(161.0628405,0.8151682061);(189.0941389,1.059430484);(261.1152655,0.8932122795);(276.102355,0.8815353288);(277.1101796,0.96607598);(289.1101796,0.7865303259);(290.1180042,1.117288565);(291.1258288,0.9495210752);(306.1129183,0.8491678914);(307.1207429,0.9817537856);(393.1759159,0.9991298086);(409.17083,0.8031864773);(415.0843586,0.8113326852);(577.1555723,0.8741546992);(693.2029114,1.358102107);(808.2608231,1.0508339);(809.2686477,1.02483966);(811.2479126,3.865758264);(812.2502852,2.154539927);(813.2498433,1.093093355)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.372089693);(43.01783932,1.432422389);(59.01275342,0.7040443137);(89.04171392,1.044221326);(131.0522772,0.8699017162);(158.075751,0.9159838388);(159.0471913,1.080986313);(159.0835756,0.7784421001);(160.0550159,1.051589251);(161.0628405,1.592840124);(189.0941389,1.042645583);(261.1152655,0.8790608272);(276.102355,0.8675688781);(277.1101796,0.9507701244);(289.1101796,0.7740690704);(290.1180042,1.099587);(291.1258288,0.9344775044);(305.1050937,0.7258611372);(306.1129183,0.8357142486);(307.1207429,0.9661995414);(393.1759159,0.9833002704);(409.17083,0.790461333);(415.0843586,0.7984784779);(577.1555723,0.8603051823);(663.1923481,0.6981484591);(693.2029114,1.30402309);(808.2608231,1.095058713);(809.2686477,1.077418564);(811.2479126,3.873027221);(812.2502852,2.158591204);(813.2498433,1.095148747)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.021865467);(43.01783932,0.9653513934);(56.02566392,0.8118350027);(57.03348852,0.839694872);(59.01275342,0.6771753076);(72.02057802,0.7009900647);(73.02840262,0.8495886877);(85.02840262,0.951153764);(86.03622722,1.157744096);(87.04405182,1.017031846);(89.04171392,1.323745045);(129.036628,0.8002613773);(131.0522772,2.232154406);(217.089053,0.6810263561);(261.1152655,1.465999688);(277.1101796,1.221816805);(377.1446175,0.6889345544);(378.1524421,0.9636854367);(379.1602667,1.464368639);(393.1759159,0.6902335537);(408.1630054,0.6769706611);(409.17083,0.9350603944);(423.1864792,0.7004838772);(577.1555723,1.377018053);(808.2608231,1.293107373);(809.2632148,0.7348840076);(809.2686477,1.282258624);(810.2710405,0.7289109382);(811.2479126,4.255995408);(812.2502852,2.372034517);(813.2498433,1.203437976)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9431846884);(43.01783932,0.8910220398);(55.01783932,1.033237533);(56.02566392,1.243823275);(57.03348852,1.411751474);(71.01275342,0.8063293784);(72.02057802,0.8483578282);(73.02840262,0.9420314279);(89.04171392,1.221820384);(131.0522772,0.7678554748);(158.075751,0.826995487);(159.0471913,0.9838666561);(159.0835756,1.234055104);(160.0550159,1.00616955);(161.0628405,1.635301664);(189.0941389,1.076569178);(261.1152655,1.353121818);(277.1101796,1.127740333);(378.1524421,0.8894843571);(379.1602667,1.351616355);(409.17083,0.8630633629);(423.1864792,0.6465485806);(577.1555723,1.270991519);(693.2029114,0.9354364068);(737.2291239,0.6724279856);(808.2608231,1.130687626);(809.2632148,0.6425794725);(809.2686477,1.112473535);(811.2479126,3.928295682);(812.2502852,2.189394503);(813.2498433,1.110776622)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.470145122);(43.01783932,1.534789453);(59.01275342,0.7543583477);(89.04171392,1.267884923);(131.0522772,0.9320686334);(145.0679264,0.7459483846);(157.0679264,0.6909018961);(158.075751,0.9814439826);(159.0471913,0.6701992495);(159.0835756,0.8340729199);(161.0628405,0.8693019309);(175.0784897,0.7046573377);(189.0941389,1.11715752);(261.1152655,1.404136627);(277.1101796,1.170257907);(377.1446175,0.659862515);(378.1524421,0.9230193084);(379.1602667,1.402574405);(393.1759159,0.6611066985);(409.17083,0.8956022014);(423.1864792,0.6709244732);(577.1555723,1.318909887);(663.1923481,0.74804115);(693.2029114,0.9358146261);(808.2608231,1.238540117);(809.2632148,0.7038729679);(809.2686477,1.228149169);(810.2710405,0.6981519534);(811.2479126,4.1498104);(812.2502852,2.312853413);(813.2498433,1.173412786)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9939877801);(43.01783932,0.9390154763);(57.03348852,0.8363797077);(59.01275342,0.8588559795);(89.02331672,0.9578339148);(89.04171392,0.8917347459);(159.0835756,1.316477154);(175.0784897,0.7175086852);(203.091801,0.7439690209);(233.1023643,0.7769347621);(261.1336627,1.191872251);(333.1547893,0.8495310217);(348.1418788,0.8382495873);(349.1497034,0.9186343657);(374.0816199,0.6302511869);(377.1446175,0.8124607194);(378.1524421,1.11844604);(379.1602667,1.238007381);(393.1759159,0.6714031737);(408.1630054,0.6585021083);(409.17083,0.9095508513);(423.1864792,0.6813738563);(505.1160485,1.0463688);(737.2291239,0.6765366014);(808.2608231,1.191590255);(809.2632148,0.6771909588);(809.2686477,1.172395092);(810.2710405,0.6664580688);(811.2479126,4.139886867);(812.2502852,2.307322636);(813.2498433,1.170606778)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.461814567);(43.01783932,1.526092591);(59.01275342,0.8408927136);(89.02331672,0.9378004915);(89.04171392,1.260700472);(129.0730123,0.6317214967);(145.0679264,0.7417214791);(157.0679264,0.8056994255);(158.075751,0.9806961926);(159.0835756,0.861501522);(233.1023643,1.266117564);(261.1336627,1.166943836);(333.1547893,0.8317627904);(348.1418788,0.8207173111);(349.1497034,0.8994208144);(377.1446175,0.7954678262);(378.1524421,1.095053359);(379.1602667,1.212114034);(393.1759159,0.6573605471);(408.1630054,0.6447293119);(409.17083,0.8905272848);(423.1864792,0.6671226896);(505.1160485,1.02448364);(693.2029114,0.7333019655);(808.2608231,1.231521948);(809.2632148,0.6998844822);(809.2686477,1.22118988);(810.2710405,0.6941958856);(811.2479126,4.126295561);(812.2502852,2.299747664);(813.2498433,1.16676366)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.8969782306);(43.01783932,1.518153723);(59.01275342,0.8365183156);(89.02331672,0.9329219708);(89.04171392,1.106718595);(127.0573631,0.6528974653);(128.0651877,0.7317065703);(129.0730123,1.184561258);(131.0522772,0.7779523767);(145.0679264,1.043117333);(203.091801,0.9666961047);(231.1230994,1.146826194);(233.1023643,0.7567277565);(261.1336627,0.9828231132);(333.1547893,0.8274358871);(348.1418788,0.8164478673);(349.1497034,0.8947419481);(377.1446175,0.7913297325);(378.1524421,1.089356795);(379.1602667,1.20580851);(393.1759159,0.6539408996);(409.17083,0.8858946834);(423.1864792,0.6636522586);(505.1160485,1.019154185);(737.2291239,0.658940814);(808.2608231,1.16059863);(809.2632148,0.6595781524);(809.2686477,1.141902707);(811.2479126,4.104830207);(812.2502852,2.287784174);(813.2498433,1.160694052)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.056818752);(43.01783932,0.9983715937);(56.02566392,0.8396041183);(57.03348852,0.8684169447);(59.01275342,0.9674971436);(73.02840262,0.878649182);(86.03622722,1.191468235);(87.04405182,1.012561452);(89.02331672,1.045398257);(103.0389659,0.856936736);(117.0546151,1.358663752);(189.0757417,1.135650348);(204.0628312,1.120580113);(205.0706558,1.228039312);(233.0655699,1.086137883);(234.0733945,1.495194668);(235.0812191,1.655030692);(249.0968683,0.897583663);(264.0839578,0.8803749994);(265.0917824,1.21601163);(279.1074316,0.9109873762);(649.1950961,0.88307236);(765.2424352,0.9485734869);(795.2529985,0.8452818488);(808.2608231,1.935581173);(809.2632148,1.100007377);(809.2686477,1.909562748);(810.2710405,1.08550736);(811.2479126,3.003551469);(812.2502852,1.67399799);(813.2498433,0.8492931861)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.027428342);(43.01783932,0.9706066147);(56.02566392,0.8162545049);(57.03348852,0.844266039);(59.01275342,0.9405907912);(73.02840262,0.854213715);(86.03622722,1.158333187);(87.04405182,0.9844018491);(89.02331672,1.016325454);(103.0389659,0.8331050979);(117.0546151,1.320878952);(189.0757417,1.10406761);(204.0628312,1.089416483);(205.0706558,1.193887213);(233.0655699,1.055932101);(234.0733945,1.453612907);(235.0812191,1.60900385);(249.0968683,0.8726216231);(264.0839578,0.855891537);(265.0917824,1.182194024);(279.1074316,0.8856525755);(649.1950961,0.8585138833);(765.2424352,0.9221934064);(795.2529985,0.8217743363);(808.2608231,1.881752147);(809.2632148,1.06941588);(809.2686477,1.856457301);(810.2710405,1.055319112);(811.2479126,4.279164379);(812.2502852,2.3849475);(813.2498433,1.209989303)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.014191841);(43.01783932,0.9581021556);(56.02566392,0.8057385853);(57.03348852,0.8333892429);(59.01275342,0.9284730301);(73.02840262,0.8432087617);(85.02840262,0.8049196484);(86.03622722,1.14341022);(87.04405182,0.971719664);(89.02331672,1.003231992);(89.04171392,1.313804476);(103.0389659,0.8223720898);(117.0546151,1.303861886);(131.0522772,0.9214810693);(161.0628405,0.930101178);(189.0757417,1.089843755);(205.0706558,0.7842952725);(218.0784804,0.7349290117);(234.0733945,0.7722310504);(235.0812191,1.041685161);(248.0890437,0.8328214716);(249.0968683,0.7240344342);(351.1469554,1.325090451);(649.1950961,0.8474535303);(808.2608231,1.570453075);(809.2632148,0.8925019477);(809.2686477,1.55258495);(810.2710405,0.8825802616);(811.2479126,4.224035313);(812.2502852,2.354221892);(813.2498433,1.194400844)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9250007808);(43.01783932,0.8738437898);(57.03348852,0.7600985033);(59.01275342,0.8468203381);(73.02840262,0.7690544642);(86.03622722,1.04285531);(87.04405182,0.8862637339);(89.02331672,0.9150047739);(89.04171392,1.057409359);(117.0546151,1.189196377);(161.0628405,0.7913889303);(189.0757417,0.9939996392);(204.0628312,0.9808091287);(205.0706558,1.074864843);(217.0706558,0.874772955);(218.0784804,1.242633351);(219.086305,1.05603919);(233.0655699,0.8201281079);(234.0733945,0.9442429462);(235.0812191,1.091667949);(321.1363921,1.122543806);(336.1234816,0.763950051);(337.1313062,0.9026157924);(649.1950961,0.7729259351);(808.2608231,1.370700419);(809.2632148,0.7789808009);(809.2686477,1.346361108);(810.2710405,0.7653505461);(811.2479126,3.852561028);(812.2502852,2.147184586);(813.2498433,1.089361666)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9753119129);(43.01783932,0.9213724743);(56.02566392,0.7748498943);(57.03348852,0.8014405399);(59.01275342,0.8928792072);(73.02840262,0.8108836189);(85.02840262,0.7740623521);(86.03622722,1.099576593);(87.04405182,0.9344679438);(89.02331672,0.9647722196);(89.04171392,1.263438636);(103.0389659,0.7908457389);(117.0546151,1.253877204);(131.0522772,1.300527539);(189.0757417,1.562429361);(205.0706558,1.301918024);(305.1050937,0.7409916889);(306.1129183,1.036508789);(307.1207429,1.575035827);(321.1363921,0.7426982845);(336.1234816,0.7285996057);(337.1313062,1.006378092);(351.1469554,0.7482747365);(649.1950961,1.166068837);(808.2608231,1.510248387);(809.2632148,0.8582871076);(809.2686477,1.493065252);(810.2710405,0.848745778);(811.2479126,4.062103237);(812.2502852,2.263970744);(813.2498433,1.148612446)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9712716132);(43.01783932,0.9175556227);(56.02566392,0.771640023);(57.03348852,0.7981205149);(73.02840262,0.8075244753);(85.02840262,0.904060936);(86.03622722,1.100422719);(87.04405182,0.9666773104);(89.02331672,0.9359439928);(89.04171392,1.258204751);(129.036628,0.760975376);(131.0522772,2.123000716);(261.1152655,0.9346911181);(276.102355,0.9224719151);(277.1101796,1.010938451);(305.1050937,0.8946385065);(306.1129183,1.231579848);(307.1207429,1.363242434);(320.1285675,0.6760717347);(321.1363921,0.7396216036);(336.1234816,0.7255813295);(337.1313062,1.002209098);(351.1469554,0.7451749547);(577.1555723,0.9147485452);(808.2608231,1.503992075);(809.2632148,0.8547315917);(809.2686477,1.486880122);(810.2710405,0.8452297877);(811.2479126,4.045275683);(812.2502852,2.254592082);(813.2498433,1.143854237)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0249,10.53125);(299.0208,9.709375);(300.029,71.078125);(301.0373,26.15625);(609.1456,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0246,10.754717);(299.0199,3.606469);(300.0286,100.0);(301.0364,32.596586);(315.0518,5.725966);(609.1456,4.362084)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.786896,0.199865);(188.100311,0.101431);(291.616608,0.22783);(299.147766,0.352071);(449.109924,1.555464);(450.112518,0.366409);(610.902893,0.250291);(610.982849,0.318043);(611.162354,100.0);(611.297913,0.297582);(611.382202,0.370643);(611.791321,0.182122);(611.851929,0.155357);(612.164917,26.726247)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(63.752888,0.393539);(68.49321,0.357695);(74.786003,0.827694);(77.795242,0.448277);(78.160362,0.366544);(85.028549,2.058651);(97.028419,1.189093);(106.131798,0.401341);(106.963455,0.444062);(108.87619,0.367048);(110.853973,0.419131);(118.711739,0.393548);(119.389778,0.428611);(126.210541,0.507279);(127.039276,1.12645);(138.303024,0.403363);(142.554169,0.369284);(144.465668,0.368944);(145.04985,0.708526);(157.069046,0.413521);(178.417084,0.462067);(188.105515,0.582653);(222.350052,0.46428);(259.69635,0.411873);(291.594147,0.964021);(299.143646,1.872633);(302.386841,0.37403);(303.050476,91.425281);(303.118744,0.509256);(303.138428,0.468527);(304.055847,0.666034);(354.663513,0.356668);(449.015594,0.444167);(449.109222,100.0);(449.228882,0.542444);(450.113373,1.062501);(464.218262,0.51326);(465.099701,0.85205);(532.627991,0.394692);(611.161743,2.144011);(725.385437,0.372462);(782.337219,0.470364);(807.414978,0.41769);(852.908386,0.398131);(904.862488,0.446998);(1302.774414,0.447339)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.785965,0.22162);(81.033485,0.190168);(85.028519,1.783187);(97.028358,1.90435);(99.044228,0.337996);(109.028389,0.59386);(127.039009,1.36771);(129.054932,0.246912);(145.049377,0.561428);(291.592773,0.240583);(299.144897,0.490657);(302.809174,0.185977);(302.828094,0.225913);(302.973816,0.331674);(302.986755,0.304809);(303.050201,100.0);(303.101776,0.458063);(303.127899,0.431068);(303.283661,0.286261);(304.053589,12.992396);(449.108582,3.160032);(450.112457,0.58339)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(50.559452,1.063079);(51.429657,1.015971);(51.599426,1.036398);(74.787674,2.319323);(86.514412,1.043197);(109.716629,1.396942);(117.253456,1.02514);(119.270805,1.06381);(123.608383,1.090433);(185.958588,1.28956);(188.103531,1.579073);(200.193909,1.135676);(291.609924,2.665101);(299.149689,5.050945);(303.051544,4.535362);(329.931976,1.033091);(372.210663,1.008475);(410.939972,1.009662);(413.666626,1.019323);(417.737122,1.112268);(449.1091,34.51116);(450.113373,4.410076);(611.161987,100.0);(612.16687,15.80959);(1019.667786,1.1501);(1155.235107,1.015708);(1302.372314,1.20802)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(68.263458,0.135874);(69.03376,0.167878);(74.786522,0.274622);(81.03373,0.488231);(84.412102,0.189001);(85.028564,2.33981);(87.043823,0.136224);(97.028488,2.481726);(99.044106,0.398614);(109.028603,0.790806);(127.039101,1.559783);(145.05014,0.156071);(151.056412,0.125265);(188.102875,0.202824);(188.444107,0.128026);(215.107758,0.132746);(215.829407,0.136434);(291.578766,0.260085);(299.146088,0.618414);(302.811157,0.139271);(302.828125,0.171758);(302.973236,0.460741);(302.998383,0.264364);(303.050446,100.0);(303.120087,0.425757);(303.139435,0.447909);(303.282715,0.407509);(304.053772,11.146362);(510.723755,0.131427);(519.295776,0.125092);(668.448242,0.144475);(692.727356,0.143086)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.786835,0.295595);(85.028534,1.970904);(97.028351,1.433648);(99.044182,0.429756);(109.028328,0.40812);(127.039131,1.389709);(129.05394,0.261939);(145.049728,0.684722);(291.613525,0.341172);(299.148499,0.728883);(302.942688,0.256753);(303.050323,100.0);(303.116058,0.492338);(303.139526,0.287509);(303.272064,0.296723);(304.05365,12.095633);(449.108887,19.579807);(450.111633,3.51297)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.789963,0.189562);(81.033607,0.224088);(84.412437,0.158839);(85.028511,2.113011);(97.028389,2.164574);(99.044182,0.430494);(109.028381,0.794004);(127.039032,1.681027);(145.049469,0.379005);(291.585968,0.223039);(299.150879,0.367929);(302.818176,0.273593);(302.973358,0.47208);(303.050323,100.0);(303.115723,0.394045);(303.140656,0.30667);(303.279572,0.283837);(304.05368,13.891817);(449.107422,0.189977)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(69.033524,0.281775);(74.78653,0.28525);(81.033432,0.471935);(85.028549,2.772449);(87.044647,0.177162);(97.028419,2.654952);(99.043915,0.419695);(109.028427,1.042115);(127.039024,1.088667);(137.023621,0.394325);(153.018295,0.323007);(165.0186,0.410408);(229.050049,0.361362);(257.044373,0.390625);(285.039185,0.319727);(291.615753,0.256136);(299.146088,0.574338);(302.827637,0.171471);(302.962585,0.281768);(302.984711,0.49952);(303.050323,100.0);(303.103088,0.402019);(303.126984,0.566643);(303.238678,0.15382);(303.282837,0.379962);(304.053619,13.819685)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(50.31971,0.134936);(58.544979,0.140205);(58.718433,0.141618);(65.141144,0.127574);(69.033852,0.24071);(73.92807,0.153144);(74.784492,0.383218);(80.315208,0.142653);(81.033546,0.388829);(81.435776,0.145641);(82.841942,0.133434);(85.028519,2.370102);(86.648613,0.140721);(87.045197,0.208464);(97.028481,2.627477);(99.04438,0.384488);(103.944206,0.144596);(105.384834,0.130713);(109.028496,0.907465);(109.71714,0.186304);(113.215996,0.164542);(127.03907,1.06778);(137.786331,0.135709);(141.76088,0.14016);(164.671387,0.139502);(188.103027,0.163827);(216.862167,0.12735);(234.654724,0.134958);(237.754166,0.135272);(273.104736,0.140867);(275.999268,0.129756);(276.690247,0.154348);(291.597992,0.384847);(292.551636,0.147375);(299.136871,0.688386);(302.828705,0.221807);(302.975037,0.527451);(302.997101,0.451272);(303.050293,100.0);(303.123047,0.500558);(303.281158,0.337884);(304.053772,5.152571);(321.83905,0.179853);(370.988556,0.150634);(381.821777,0.155393);(427.10379,0.152539);(464.212433,0.13938);(537.937866,0.158137);(751.726501,0.136946);(933.666443,0.162029);(957.904968,0.173865)
LC-MS/MS	LC-ESI-ITFT	positive	Not Available	View Spectrum	(74.787773,0.826577);(188.104309,0.572503);(291.599274,0.700457);(299.150513,1.555949);(303.050323,22.899102);(304.054108,2.906978);(335.156982,0.427073);(449.109009,100.0);(450.112122,17.239064);(465.103149,0.937235);(611.162354,27.845805);(612.165039,6.397413)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(229.0499,1.503915);(257.045,2.111744);(303.0501,100.0);(304.0557,1.365836);(465.1014,1.425623);(611.1612,25.601423)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,1.902202733);(29.03912516,0.5227940323);(57.03403978,0.6519788555);(87.04460446,1.858185053);(117.0551691,0.7125544701);(129.0551691,0.5503559028);(147.0657338,7.227692141);(149.0813839,0.6427058329);(161.0813839,0.4035931923);(163.0606485,0.6202764167);(165.0762985,1.496749841);(177.0762985,1.677471986);(179.0919486,0.7323603211);(189.0762985,1.239191326);(191.0919486,0.3669593612);(219.0868632,1.23359827);(221.1025133,0.3877994842);(231.0868632,0.4702265359);(249.0974279,1.85320405);(251.1130779,0.6142256659);(279.1079926,0.9143434041);(281.1236426,0.4111464124);(291.1079926,0.5460336275);(301.1651135,0.5560201207);(303.1807636,0.5511355941);(309.1185573,5.177911745);(317.1600281,0.8642018);(319.1756782,0.8642018);(327.1291219,1.239677842);(609.2758457,12.61450853);(612.1690349,51.09669366)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(45.03403978,1.785999818);(57.03403978,1.48546651);(75.04460446,0.6054427407);(87.04460446,0.6444189702);(119.0708192,0.7279772661);(129.0551691,3.938808746);(131.0708192,1.219171872);(145.0500838,0.7852999251);(147.0657338,16.73749908);(149.0813839,1.124087149);(163.0606485,4.015096614);(165.0762985,3.934670569);(171.0657338,0.668483708);(175.097034,0.6497219415);(177.0762985,0.7454716453);(189.0762985,2.505725137);(191.0919486,0.9082641378);(219.0868632,0.7319716444);(287.1494635,0.5793747841);(289.1651135,0.5793747841);(291.1079926,2.527127104);(291.1807636,0.5793747841);(293.1236426,1.754823316);(309.1185573,6.294002374);(311.1342073,1.304702982);(591.2652811,7.958966198);(595.2601957,1.014875087);(597.2758457,1.572475636);(609.2758457,23.9110175);(611.2551103,0.8974552958);(612.1690349,7.812852682)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.570489984);(45.03403978,3.328124301);(57.03403978,5.752431288);(61.0289544,2.399197489);(69.03403978,2.547919811);(75.04460446,2.74184542);(85.0289544,1.827626835);(87.00821896,2.068018127);(87.04460446,6.745070608);(89.02386902,1.623348412);(89.06025453,1.849710154);(91.03951908,2.115169075);(105.0551691,1.962437013);(129.0551691,1.889064318);(131.0708192,3.227419482);(145.0500838,2.089474804);(147.0657338,13.90366006);(159.0657338,2.034284921);(161.0813839,5.262558469);(163.0606485,7.110667914);(165.0762985,2.073407654);(177.0762985,1.511814877);(189.0762985,5.903972561);(291.1079926,1.698862376);(293.1236426,2.179097741);(293.1236426,1.559301781);(301.1651135,2.589173213);(309.1185573,2.940381711);(317.1600281,1.843859467);(319.1756782,1.843859467);(609.2758457,3.807750671)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.7748887884);(56.99765427,4.049538413);(57.03403978,1.626323107);(59.01330434,1.183127225);(71.01330434,0.7805256771);(73.0289544,2.702986977);(85.0289544,0.4438790342);(87.00821896,3.704179608);(87.04460446,2.720856434);(89.02386902,1.650414556);(103.0395191,0.7400406614);(117.0551691,1.583458165);(133.0500838,1.090847673);(145.0500838,6.127779328);(161.0449984,0.6252110567);(163.0606485,9.823565191);(189.0762985,0.5977239478);(219.0504777,0.7440157288);(219.0868632,1.015811823);(235.0817778,2.055082848);(249.0610424,0.6507689121);(249.0974279,2.780145175);(265.0923425,0.6029520457);(279.1079926,2.128066371);(281.1236426,0.4724930044);(295.1029072,0.8692524944);(307.1029072,2.202456701);(323.0978218,0.6042123635);(325.1134719,4.694322548);(607.2601957,5.296095826);(610.1533849,35.65897832)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.7464194478);(43.01838972,4.483324854);(56.99765427,0.8975088645);(57.03403978,0.7945506024);(59.01330434,3.952215683);(71.01330434,2.443359927);(73.0289544,1.376741598);(75.00821896,0.9297963166);(87.00821896,2.429541955);(87.04460446,1.532458746);(89.02386902,7.263552477);(91.03951908,0.693294602);(103.0395191,0.5805634554);(117.0551691,0.5680254187);(133.0500838,1.382943697);(145.0500838,21.14278529);(161.0449984,2.274583809);(163.0606485,17.39137303);(175.0606485,0.617370679);(177.0762985,0.8315192787);(189.0762985,1.253884186);(191.0919486,0.5913046732);(205.0712131,1.364498807);(219.0868632,1.335014444);(249.0974279,1.069976005);(277.0923425,0.8285273217);(279.1079926,1.577052543);(307.1029072,4.165642377);(325.1134719,2.918655207);(607.2601957,4.585276764);(610.1533849,7.978237945)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,2.109114104);(41.00273965,3.399278853);(43.01838972,9.26276375);(55.01838972,4.03941613);(56.99765427,2.26605782);(57.03403978,7.540235688);(59.01330434,5.846536557);(71.01330434,2.109855849);(73.0289544,7.638248189);(85.0289544,3.567551502);(87.04460446,1.23203185);(89.02386902,1.950791095);(89.06025453,1.89173039);(103.0395191,1.990373449);(109.0289544,1.064366453);(131.0344337,1.270996116);(145.0500838,10.04864108);(147.0293483,1.872760114);(163.0606485,13.62625068);(189.0762985,2.23353366);(203.0555631,2.030906709);(205.0712131,1.601044506);(219.0504777,1.201876433);(219.0868632,1.050641151);(221.0661278,1.031685352);(235.0817778,1.428776471);(249.0974279,1.173915514);(265.0923425,1.631587824);(287.1494635,1.314623275);(289.1651135,1.314623275);(307.1029072,1.259786154)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(129.05462,7.59);(129.05462,7.59);(129.05462,7.59);(129.05462,7.59);(145.04954,5.72);(145.04954,5.72);(165.07575,6.01);(165.07575,6.01);(165.07575,6.01);(165.07575,6.01);(165.07575,6.01);(277.07066,7.74);(277.07066,7.74);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(303.04993,21.83);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(447.09219,19.67);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(449.10784,16.1);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(465.10275,28.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(467.1184,39.56);(507.11332,5.28);(507.11332,5.28);(583.16575,6.32);(583.16575,6.32);(583.16575,6.32);(583.16575,6.32);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(593.1501,31.33);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03);(611.16066,84.03)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,5.7);(57.03349,5.2);(59.04914,3.95);(103.03897,3.59);(103.03897,3.59);(127.03897,6.38);(127.03897,6.38);(127.03897,6.38);(129.05462,6.63);(129.05462,6.63);(129.05462,6.63);(129.05462,6.63);(147.06519,5.99);(147.06519,5.99);(147.06519,5.99);(147.06519,5.99);(147.06519,5.99);(147.06519,5.99);(161.04445,4.79);(161.04445,4.79);(161.04445,4.79);(165.07575,6.37);(165.07575,6.37);(165.07575,6.37);(165.07575,6.37);(165.07575,6.37);(219.08631,4.39);(219.08631,4.39);(245.04445,3.76);(245.04445,3.76);(247.0601,3.85);(261.03936,5.34);(261.03936,5.34);(261.03936,5.34);(263.05501,5.65);(263.05501,5.65);(263.05501,5.65);(263.05501,5.65);(277.07066,5.72);(277.07066,5.72);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(287.05501,17.61);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(303.04993,48.8);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(305.06558,100.0);(421.07654,6.55);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(447.09219,11.59);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(449.10784,14.63);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(465.10275,13.79);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(467.1184,19.22);(525.12388,4.71);(553.1188,8.6);(553.1188,8.6);(553.1188,8.6);(565.1188,4.06);(565.1188,4.06);(565.1188,4.06);(567.13445,8.95);(567.13445,8.95);(567.13445,8.95);(567.13445,8.95);(583.16575,8.6);(583.16575,8.6);(583.16575,8.6);(583.16575,8.6);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(593.1501,29.98);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28);(611.16066,44.28)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,21.32);(41.03858,29.45);(57.03349,20.37);(59.04914,11.79);(71.04914,31.44);(71.04914,31.44);(103.03897,15.86);(103.03897,15.86);(129.05462,13.19);(129.05462,13.19);(129.05462,13.19);(129.05462,13.19);(131.07027,30.97);(131.07027,30.97);(131.07027,30.97);(131.07027,30.97);(147.06519,19.71);(147.06519,19.71);(147.06519,19.71);(147.06519,19.71);(147.06519,19.71);(147.06519,19.71);(163.0601,30.17);(163.0601,30.17);(163.0601,30.17);(165.07575,13.87);(165.07575,13.87);(165.07575,13.87);(165.07575,13.87);(165.07575,13.87);(215.03389,18.81);(217.07066,12.61);(245.04445,13.62);(245.04445,13.62);(275.05501,12.29);(285.03936,14.79);(285.03936,14.79);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(287.05501,34.77);(289.07066,48.09);(289.07066,48.09);(289.07066,48.09);(289.07066,48.09);(289.07066,48.09);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(303.04993,100.0);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(305.06558,60.02);(389.05032,12.51);(393.08162,23.28);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(449.10784,28.68);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(451.12349,15.28);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(467.1184,18.33);(495.11332,15.7);(539.13953,12.4);(539.13953,12.4);(583.16575,11.51);(583.16575,11.51);(583.16575,11.51);(583.16575,11.51);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(593.1501,14.78);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48);(611.16066,12.48)

Food Sources

	Name	Group
	Blackcurrant	Fruit, Berries	Publications	Show
	Eggplant	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Delphinidin 3-O-rutinoside		Delphinidin 3-O-rutinoside	human	plasma, urine	unchanged	1h-3h	Trace	<1%	C₂₇H₃₁O₁₆	611.160661338	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Age	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Bmi	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Ethnicity	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Genotype	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Health_status	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Microbiota	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Sex	Not studied
Delphinidin 3-O-rutinoside	Delphinidin 3-O-rutinoside	Smoking	Not studied

Back

Showing entry for Delphinidin 3-O-rutinoside