PhytoHub: Showing entry for Vitisin A

Vitisin A

Identification

PhytoHub ID

PHUB001666

Name

Vitisin A

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

561.471

Monoisotopic Mass

561.123881905

Chemical Formula

C₂₆H₂₅O₁₄

IUPAC Name

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

InChI Key

QVULQDHVHOUFCX-AQFMKAHKSA-O

InChI Identifier

InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.50e-01 g/l
LogS (ALOGPS): -3.23
LogP (ALOGPS): 2.05
Hydrogen Acceptors: 14
Hydrogen Donors: 7
Rotatable Bond Count: 7
Polar Surface Area: 217.96999999999997
Refractivity: 142.39329999999998
Polarizability: 53.675722374683005
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -2.981092382294645
pKa (strongest acidic): 2.0415718054260474
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: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.385940738);(56.99710422,3.495379028);(58.00492882,1.105790192);(59.01275342,4.360656586);(71.01275342,2.03078357);(72.02057802,1.983106372);(73.02840262,2.514322601);(88.01549212,1.314062448);(89.02331672,3.505468954);(102.0311413,1.349336741);(103.0389659,0.8099611641);(118.0260554,0.8652728493);(131.03388,0.9112007687);(132.0417046,1.136368641);(133.0495292,0.7789649951);(161.0444433,1.365553181);(162.0522679,1.337069452);(398.0632227,1.16448065);(455.0608755,1.171085595);(456.0687001,0.9116564269);(469.0765247,1.467348002);(470.0843493,1.333177411);(485.0714388,1.086635);(499.087088,1.910529346);(500.0949126,1.113198632);(529.0976513,2.555216166);(530.1054759,1.200624275);(542.1054759,3.201956318);(543.1088776,0.9580767982);(543.1133005,3.159295792);(544.1167036,0.9457860486)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.378497288);(56.99710422,3.708622091);(58.00492882,1.09989417);(59.01275342,4.182099631);(71.01275342,1.625011387);(72.02057802,1.972532541);(73.02840262,2.501015407);(88.01549212,1.307055929);(89.02331672,2.874166768);(102.0311413,1.341942626);(103.0389659,0.8053617896);(131.03388,0.8762285744);(132.0417046,1.040237898);(161.0444433,1.260518907);(162.0522679,0.9930260685);(527.1003993,1.033757306);(528.1082239,0.8047472764);(541.1160485,1.2949081);(542.1238731,1.076335453);(557.1109626,0.9586344318);(571.1266118,1.684955022);(572.1344364,0.9817601877);(601.1371751,2.270601431);(602.1400621,0.8475890585);(602.1449997,1.115514078);(614.1449997,2.667203113);(615.1479017,1.025892435);(615.1528243,2.922706427);(616.1557276,1.124605731);(617.1320892,3.368900266);(618.1349775,1.258834229)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.378497288);(56.99710422,3.708622091);(58.00492882,1.09989417);(59.01275342,4.182099631);(71.01275342,1.625011387);(72.02057802,1.972532541);(73.02840262,2.501015407);(88.01549212,1.307055929);(89.02331672,2.874166768);(102.0311413,1.341942626);(103.0389659,0.8053617896);(131.03388,0.8762285744);(132.0417046,1.040237898);(161.0444433,1.260518907);(162.0522679,0.9930260685);(527.1003993,1.033757306);(528.1082239,0.8047472764);(541.1160485,1.2949081);(542.1238731,1.076335453);(557.1109626,0.9586344318);(571.1266118,1.684955022);(572.1344364,0.9817601877);(601.1371751,2.270601431);(602.1400621,0.8475890585);(602.1449997,1.115514078);(614.1449997,2.667203113);(615.1479017,1.025892435);(615.1528243,2.922706427);(616.1557276,1.124605731);(617.1320892,3.368900266);(618.1349775,1.258834229)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.085093917);(56.99710422,1.870788862);(58.00492882,0.8720940974);(59.01275342,3.148337066);(73.04679982,2.304045541);(88.01549212,0.9665476084);(89.04171392,1.303369408);(115.0573631,1.454479749);(129.036628,1.060235248);(131.0522772,1.064189928);(143.0522772,0.9270370989);(160.0550159,1.019001403);(174.0706651,1.382835176);(191.0734038,0.9212321199);(205.089053,1.245463055);(233.0839671,1.095352567);(234.0917917,0.8629137483);(398.0632227,1.051391378);(455.0608755,1.099231034);(456.0687001,0.8340530059);(485.0714388,1.019962093);(529.0976513,0.9800489674);(571.1266118,0.8854510371);(601.1371751,0.8175668198);(602.1449997,0.8110001682);(614.1449997,2.32414156);(615.1479017,0.8939398852);(615.1528243,2.589633206);(616.1557276,0.9964450475);(617.1320892,3.183557229);(618.1349775,1.189578347)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.982130604);(56.99710422,1.045902106);(58.00492882,0.8211833093);(59.01275342,2.473869141);(71.03115062,0.7429866575);(73.04679982,2.237010659);(89.04171392,2.105053614);(129.036628,2.126672012);(131.0522772,3.747485815);(144.0601018,0.9510653435);(159.0471913,1.214336003);(160.0550159,1.286888618);(174.0706651,0.7568434111);(205.089053,1.080023977);(233.0839671,1.063483913);(234.0917917,0.8378077682);(398.0632227,1.020801749);(469.0765247,1.929506699);(470.0843493,1.430667223);(499.087088,1.25485952);(500.0949126,0.8439261907);(571.1266118,0.8370947078);(572.1344364,0.9516239899);(601.1371751,2.24095991);(602.1400621,0.8365242242);(614.1449997,1.925378214);(615.1479017,0.7405626272);(615.1528243,2.180849766);(616.1557276,0.8391524113);(617.1320892,3.090933459);(618.1349775,1.154968248)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.103962386);(59.01275342,1.074466909);(71.01275342,1.709725832);(72.02057802,2.625996833);(73.02840262,5.627863218);(73.04679982,1.902919913);(87.00766752,1.181308744);(88.01549212,1.242882375);(89.02331672,1.380118485);(89.04171392,1.580178124);(129.036628,2.132468253);(131.0522772,3.948228264);(160.0550159,0.9307106826);(161.0628405,2.016614115);(174.0706651,1.124755736);(204.0812284,0.7394425008);(233.0839671,0.904655821);(234.0917917,0.7126837232);(398.0632227,0.8683481089);(439.0659614,1.138596501);(440.073786,0.6882494085);(455.0608755,1.095654257);(499.087088,1.24297099);(500.0949126,0.737722568);(543.1133005,0.7322329716);(601.1371751,1.633253405);(602.1449997,0.767554052);(614.1449997,1.519798601);(615.1528243,1.721716578);(616.1557276,0.6624860826);(617.1320892,1.038275612)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.27396104);(56.99710422,3.108070941);(58.00492882,0.7312086611);(59.01275342,2.875779864);(71.01275342,1.932099654);(71.03115062,0.7286862445);(72.02057802,1.823952017);(73.02840262,1.813980945);(73.04679982,2.193954467);(88.01549212,1.092881158);(89.04171392,2.064537226);(102.0311413,1.101945147);(103.0389659,0.7326786414);(119.03388,0.8400397097);(129.036628,1.158317608);(131.0522772,2.170067326);(160.0550159,1.073054544);(161.0628405,2.516186046);(233.0839671,0.8993996355);(398.0632227,0.7010754687);(528.1082239,0.7068659144);(557.1109626,0.8864255312);(571.1266118,1.09488573);(572.1344364,0.8640917588);(601.1371751,1.848092684);(614.1449997,1.888320074);(615.1479017,0.7263088701);(615.1528243,2.138874514);(616.1557276,0.8230010768);(617.1320892,3.031441644);(618.1349775,1.132738343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.350047681);(56.99710422,3.407723735);(58.00492882,1.077355065);(59.01275342,4.098103476);(71.01275342,1.978905705);(72.02057802,1.932111272);(73.02840262,2.450135989);(73.04679982,1.049340615);(88.01549212,1.280271651);(89.02331672,2.815788193);(102.0311413,1.313695076);(131.03388,0.8582728397);(132.0417046,1.018921273);(161.0444433,1.234688269);(162.0522679,0.9726769118);(470.1027465,0.9421942921);(527.1003993,1.012573482);(541.1160485,1.268372757);(542.1238731,1.054279115);(543.1133005,1.208323283);(557.1109626,0.9389900308);(571.1266118,1.65042681);(572.1344364,0.9616418922);(601.1371751,2.224072115);(602.1449997,0.9464113582);(614.1449997,2.249123766);(615.1479017,0.8650856195);(615.1528243,2.469336067);(616.1557276,0.9501568366);(617.1320892,2.660799053);(618.1349775,0.9942428273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.362319462);(56.99710422,3.666513122);(58.00492882,1.087078107);(59.01275342,4.134346351);(71.01275342,1.606076611);(72.02057802,1.949548418);(73.02840262,2.472086407);(88.01549212,1.291825997);(89.02331672,2.840974345);(102.0311413,1.325877072);(103.0389659,0.79537391);(131.03388,0.8660186817);(132.0417046,1.028116954);(161.0444433,1.24583123);(162.0522679,0.9814552411);(527.1003993,1.021711875);(528.1082239,0.7953702901);(541.1160485,1.279819717);(542.1238731,1.063793898);(557.1109626,0.9474643388);(571.1266118,1.665321777);(572.1344364,0.9703206314);(601.1371751,2.244144183);(602.1400621,0.837712876);(602.1449997,0.9549526431);(614.1449997,2.636124627);(615.1479017,1.013938646);(615.1528243,2.888650793);(616.1557276,1.111501726);(617.1320892,3.240185161);(618.1349775,1.210738125)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.35722759);(56.99710422,3.653253182);(58.00492882,1.083043912);(59.01275342,3.777001964);(71.01275342,1.60011639);(72.02057802,1.942313558);(73.02840262,1.931695435);(88.01549212,1.287031974);(89.02331672,2.830524797);(102.0311413,1.32082197);(103.0389659,1.013202266);(119.03388,1.053907906);(131.03388,0.8628048483);(132.0417046,1.024301567);(161.0444433,1.241207895);(162.0522679,0.9778130176);(599.1399231,0.9052830011);(613.1555723,1.133858396);(614.1633969,0.9424685902);(643.1661356,1.475047085);(644.1739602,0.8594533505);(673.1766989,1.987240635);(674.1792627,0.911556346);(674.1845235,0.9763013308);(686.1845235,2.334056123);(687.1871073,1.097119583);(687.1923481,2.557641345);(688.1949331,1.202599186);(689.171613,5.504628546);(690.1741782,2.527061933);(691.1738448,1.082571326)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8027473526);(56.99710422,1.820640133);(58.00492882,0.8482411119);(59.01275342,3.063820956);(73.04679982,2.241026694);(88.01549212,0.9401111882);(89.04171392,1.267720443);(115.0573631,1.414697707);(129.036628,1.031809509);(131.0522772,1.035082854);(143.0522772,0.901681346);(145.0679264,1.088530547);(160.0550159,0.9911302982);(161.0628405,1.201234914);(174.0706651,1.345012713);(191.0734038,0.8960351413);(205.089053,1.21139791);(233.0839671,1.065393152);(234.0917917,0.8393118582);(470.1027465,0.9085339559);(527.1003993,0.9488481999);(557.1109626,0.8798956482);(601.1371751,0.8516062503);(643.1661356,0.7656722863);(686.1845235,2.008993759);(687.1871073,0.9443245059);(687.1923481,2.238481503);(688.1949331,1.052530699);(689.171613,5.280092187);(690.1741782,2.423981901);(691.1738448,1.038412738)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.904966223);(56.99710422,1.005863899);(58.00492882,0.7894260286);(59.01275342,2.378735915);(73.04679982,2.150499676);(89.04171392,2.023645751);(129.036628,2.045879997);(131.0522772,3.605107572);(144.0601018,0.9142851888);(145.0679264,1.094622857);(160.0550159,1.23712131);(174.0706651,1.52094111);(205.089053,1.038256659);(233.0839671,1.022356241);(234.0917917,0.8054075766);(470.1027465,0.8718334247);(541.1160485,1.645679558);(542.1238731,1.220213725);(571.1266118,1.069603636);(572.1344364,0.7193336542);(643.1661356,0.7154319492);(644.1739602,0.8133143537);(673.1766989,1.914784053);(674.1792627,0.8783201812);(686.1845235,1.644930001);(687.1871073,0.773196882);(687.1923481,1.863186639);(688.1949331,0.8760676077);(689.171613,5.066801107);(690.1741782,2.326064346);(691.1738448,0.9964657102)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.066270235);(59.01275342,1.037993491);(71.01275342,1.651253459);(72.02057802,2.536855809);(73.02840262,2.763245785);(73.04679982,1.838324165);(87.00766752,1.141208516);(88.01549212,1.200691994);(89.02331672,1.333269542);(89.04171392,1.526538038);(129.036628,2.118758775);(130.0444526,0.7578221497);(131.0522772,4.296262234);(160.0550159,0.8991171549);(161.0628405,0.7017871831);(174.0706651,1.086575234);(204.0812284,0.7143416853);(233.0839671,0.8739467411);(470.1027465,0.745274445);(511.1054852,0.976459851);(527.1003993,0.9393488372);(571.1266118,1.064679791);(630.158311,0.7051520852);(673.1766989,1.402392382);(674.1845235,0.7618761518);(686.1845235,1.30481117);(687.1923481,1.478163693);(688.1949331,0.6950303867);(689.171613,4.331283105);(690.1741782,1.988403135);(691.1738448,0.8518145877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.242259263);(56.99710422,3.033093821);(59.01275342,2.805929964);(71.01275342,1.884668594);(72.02057802,1.778863176);(73.02840262,1.769138594);(73.04679982,2.139719014);(88.01549212,1.065864689);(89.04171392,2.01350102);(102.0311413,1.074013513);(103.0389659,0.71384677);(119.03388,0.8192735841);(129.036628,1.130018577);(130.0444526,0.849865451);(131.0522772,2.27135728);(160.0550159,1.046528196);(161.0628405,2.601181836);(205.089053,0.7213914446);(233.0839671,0.8771661083);(629.1504864,0.7686756588);(643.1661356,0.9493368474);(644.1739602,0.7492223534);(673.1766989,1.602017554);(674.1792627,0.7348527609);(686.1845235,1.636683809);(687.1871073,0.7693207718);(687.1923481,1.853846305);(688.1949331,0.8716757966);(689.171613,5.041400747);(690.1741782,2.314403562);(691.1738448,0.9914703319)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.298360497);(56.99710422,3.49973165);(58.00492882,1.036390069);(59.01275342,3.617227709);(71.01275342,1.531188826);(72.02057802,1.858645305);(73.02840262,1.848484574);(73.04679982,1.009440831);(88.01549212,1.23159102);(89.02331672,2.709632627);(102.0311413,1.262429995);(103.0389659,0.9677617879);(119.03388,1.008509143);(132.0417046,0.9801781443);(161.0444433,1.187740886);(162.0522679,0.9356921631);(599.1399231,0.8662864927);(613.1555723,1.085015638);(614.1633969,0.9018702533);(615.1528243,1.038565334);(643.1661356,1.411507081);(673.1766989,1.901637077);(674.1792627,0.8722896033);(674.1845235,0.9342455946);(686.1845235,1.922816232);(687.1871073,0.9038168885);(687.1923481,2.111076001);(688.1949331,0.99262482);(689.171613,4.796959886);(690.1741782,2.202185783);(691.1738448,0.9433972124)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8220671356);(56.99710422,1.863563455);(58.00492882,0.8686557968);(59.01275342,3.136159621);(88.01549212,0.9627369173);(115.0573631,1.448745347);(129.036628,1.056139664);(131.0522772,1.059994274);(143.0522772,0.9233821811);(145.0679264,1.114728297);(159.0471913,0.7620237845);(160.0550159,1.014983908);(161.0628405,1.230145128);(174.0706651,1.377383238);(191.0734038,0.9176000887);(205.089053,1.240552718);(233.0839671,1.091034052);(234.0917917,0.859511642);(470.1027465,0.9303997133);(527.1003993,0.9716842034);(528.1082239,0.7372727424);(557.1109626,0.9010721653);(601.1371751,0.8721019242);(643.1661356,0.7840997808);(686.1845235,2.057344368);(687.1871073,0.9670516373);(687.1923481,2.292355211);(688.1949331,1.077862037);(689.171613,5.329362245);(690.1741782,2.446600773);(691.1738448,1.048102466)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.137512058);(56.99710422,1.222306786);(59.01275342,2.051379263);(73.04679982,2.274541917);(89.04171392,1.286679581);(115.0573631,1.678818461);(129.036628,0.7706149591);(130.0444526,0.9276756389);(131.0522772,0.985744956);(160.0550159,1.061074096);(161.0628405,0.8325114691);(217.1074502,1.076576699);(233.1023643,1.118366447);(245.1023643,0.8016031874);(246.1101889,1.138693304);(247.1180135,1.271088264);(263.1129276,0.8089907382);(277.1285768,0.9626546163);(305.1234909,0.9610546459);(398.0632227,1.037928164);(469.0765247,0.9229026691);(571.1266118,1.523122691);(572.1344364,1.108052797);(601.1371751,1.398701999);(615.1528243,0.8664640045);(686.1845235,1.506517968);(687.1923481,1.752611129);(688.1949331,0.8240751661);(689.171613,5.281943501);(690.1741782,2.424831802);(691.1738448,1.038776828)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.187717837);(73.04679982,2.098704874);(89.04171392,1.187210791);(115.0573631,1.324853908);(129.036628,2.966571955);(131.0522772,3.189985455);(143.0522772,1.145375961);(144.0601018,0.8822480134);(145.0679264,1.057569962);(159.0471913,1.008878251);(160.0550159,1.362575752);(161.0628405,1.11855035);(247.1180135,0.805345263);(263.1129276,0.9229594335);(277.1285768,1.008814109);(305.1234909,0.8867588038);(398.0632227,0.9576894939);(439.0659614,1.255742825);(455.0608755,1.174286004);(541.1160485,0.976081782);(542.1238731,1.077194291);(558.1187872,0.8962101761);(571.1266118,1.692426113);(572.1344364,0.9223226304);(601.1371751,1.02084888);(615.1528243,0.9991235198);(686.1845235,1.274367337);(687.1923481,1.486342173);(689.171613,4.873614545);(690.1741782,2.237376363);(691.1738448,0.9584725504)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8965867918);(56.99710422,1.385898484);(59.01275342,1.110806014);(71.03115062,0.8313299861);(73.04679982,2.502997896);(89.04171392,1.415914237);(102.0495385,0.7805256441);(115.0573631,1.580072827);(129.036628,1.688721518);(131.0522772,1.993731973);(143.0522772,1.007085956);(145.0679264,1.215777428);(160.0550159,0.9322471623);(161.0628405,2.239599263);(174.0706651,1.44603576);(175.0784897,1.135182578);(191.0734038,0.8494573602);(305.1234909,0.9119622223);(398.0632227,0.7998299186);(541.1160485,1.251253764);(542.1238731,1.073571746);(557.1109626,0.9827535573);(571.1266118,1.032737332);(601.1371751,1.138829489);(615.1528243,0.9534920256);(686.1845235,1.657833287);(687.1923481,1.928644152);(688.1949331,0.9068456339);(689.171613,5.812464202);(690.1741782,2.668382962);(691.1738448,1.143112024)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.800612922);(56.99710422,1.815895594);(58.00492882,0.8459857177);(59.01275342,3.055825277);(73.04679982,2.235068013);(88.01549212,0.93761152);(89.04171392,1.264349693);(115.0573631,1.410936158);(129.036628,1.029120182);(131.0522772,1.032330665);(143.0522772,0.8992838592);(145.0679264,1.085636246);(160.0550159,0.9884949749);(161.0628405,1.198040942);(174.0706651,1.341436449);(191.0734038,0.8936526672);(205.089053,1.208176916);(233.0839671,1.062560371);(234.0917917,0.837080206);(470.1027465,0.9061182486);(527.1003993,0.9463253008);(557.1109626,0.8775560876);(601.1371751,0.8493419085);(615.1528243,1.333887288);(686.1845235,1.693041148);(687.1871073,0.7958114548);(687.1923481,1.89623164);(688.1949331,0.8916053185);(689.171613,4.719859125);(690.1741782,2.166790407);(691.1738448,0.9282341414)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7243474946);(43.01783932,1.973988274);(56.99710422,1.041679699);(58.00492882,0.8178330501);(59.01275342,2.463834897);(129.036628,2.118153955);(131.0522772,3.732474562);(144.0601018,0.9471851922);(145.0679264,1.134012203);(159.0471913,1.209382873);(160.0550159,1.281638377);(174.0706651,0.7536466165);(205.089053,1.075617701);(233.0839671,1.059145117);(234.0917917,0.8343896845);(470.1027465,0.9032058268);(541.1160485,1.704898349);(542.1238731,1.264122383);(571.1266118,1.10809268);(572.1344364,0.7452184437);(643.1661356,0.7411763382);(644.1739602,0.8425809822);(673.1766989,1.983686407);(674.1792627,0.9099260054);(686.1845235,1.704121819);(687.1871073,0.8010199074);(687.1923481,1.930232291);(688.1949331,0.9075923744);(689.171613,5.173594707);(690.1741782,2.375091095);(691.1738448,1.017468343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9881265674);(58.00492882,0.796700595);(59.01275342,1.557444052);(73.04679982,2.170316546);(89.04171392,1.414367305);(129.036628,1.299838133);(130.0444526,0.7936874364);(131.0522772,1.266847739);(145.0679264,1.151848903);(159.0471913,0.9317584661);(160.0550159,1.044228502);(161.0628405,1.69506816);(201.0761518,1.371994442);(203.091801,4.089279331);(204.0932298,0.795038242);(232.0945397,0.9447191453);(233.1023643,0.761907126);(246.1101889,0.8585229642);(247.1180135,0.7523411953);(277.1285768,0.9317693301);(305.1234909,0.9170166457);(398.0632227,0.9903676214);(439.0659614,0.821526128);(455.0608755,0.7867135746);(615.1528243,1.227619397);(673.1766989,1.605807307);(686.1845235,1.032334293);(687.1923481,1.249563158);(689.171613,5.039911241);(690.1741782,2.313719761);(691.1738448,0.9911773973)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7366477403);(43.01783932,2.007743231);(58.00492882,0.831720787);(59.01275342,1.626500299);(71.03115062,0.7525207107);(73.04679982,2.265716126);(89.04171392,2.132065799);(129.036628,1.40451381);(130.0444526,0.7875656609);(131.0522772,2.674299992);(144.0601018,0.9632694759);(145.0679264,1.153269023);(160.0550159,0.7848563266);(161.0628405,1.251734261);(174.0706651,1.082347958);(191.0734038,0.7689296273);(233.1023643,3.306847156);(277.1285768,0.7367630169);(305.1234909,0.8255090892);(469.0765247,1.026379929);(541.1160485,0.8156336012);(571.1266118,1.33920039);(572.1344364,1.246246695);(615.1528243,1.12687916);(673.1766989,1.791971916);(674.1792627,0.8219856935);(686.1845235,1.202605171);(687.1923481,1.289794421);(689.171613,5.26144824);(690.1741782,2.415422848);(691.1738448,1.034746114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.90890303);(56.99710422,1.007907818);(58.00492882,0.7910466195);(59.01275342,2.383591597);(73.04679982,2.154914377);(89.04171392,2.027800037);(129.036628,2.05000551);(131.0522772,3.612377864);(144.0601018,0.9161620997);(145.0679264,1.096869978);(159.0471913,1.169780655);(160.0550159,1.239660962);(174.0706651,0.7281173246);(205.089053,1.040388067);(233.0839671,1.024455008);(234.0917917,0.8070609756);(470.1027465,0.8736231875);(541.1160485,1.649057929);(542.1238731,1.222718669);(571.1266118,1.071799396);(572.1344364,0.7208103544);(615.1528243,1.536929232);(644.1739602,0.8149839843);(673.1766989,1.91871486);(674.1792627,0.8801232605);(686.1845235,1.348835025);(687.1923481,1.542773836);(688.1949331,0.7254099806);(689.171613,4.550596326);(690.1741782,2.089085331);(691.1738448,0.8949459638)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.09979538);(45.03348852,0.6833436481);(59.01275342,1.070435326);(71.01275342,1.703261179);(72.02057802,2.616143645);(73.02840262,2.173903192);(87.00766752,1.176876272);(88.01549212,1.238218869);(89.02331672,1.374940045);(129.036628,2.183677007);(130.0444526,0.7815074055);(131.0522772,4.427812289);(160.0550159,0.9272184975);(161.0628405,0.7243831652);(174.0706651,1.120535461);(175.0784897,0.7001871953);(204.0812284,0.7366679865);(233.0839671,0.9012613981);(234.0917917,0.7100096124);(470.1027465,0.7685675302);(511.1054852,1.006978491);(527.1003993,0.9687075957);(571.1266118,1.09795569);(630.158311,0.7271911712);(673.1766989,1.446223276);(686.1845235,1.345592224);(687.1923481,1.524362771);(688.1949331,0.7167531253);(689.171613,4.402381814);(690.1741782,2.021043092);(691.1738448,0.8657972611)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7030328808);(43.01783932,1.289436005);(59.01275342,1.253742164);(71.01275342,1.236815092);(71.03115062,0.7374773034);(72.02057802,1.385584648);(73.02840262,1.882336791);(73.04679982,2.2204229);(87.00766752,0.6697805396);(89.02331672,0.8540866144);(89.04171392,1.843831508);(129.036628,1.585867632);(131.0522772,2.855798141);(174.0706651,0.8704344019);(175.0784897,0.7925342329);(201.0761518,0.9597721932);(202.0839764,0.7072753685);(203.091801,2.816828346);(232.0945397,0.9665299877);(233.1023643,2.369343492);(305.1234909,0.809006594);(398.0632227,0.7095334241);(511.1054852,0.7672882333);(512.1133098,0.7432867436);(615.1528243,1.255961591);(673.1766989,1.3792791);(686.1845235,1.056167916);(687.1923481,1.27841197);(689.171613,5.156268266);(690.1741782,2.367136882);(691.1738448,1.014060827)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.061722037);(59.01275342,1.033591408);(71.01275342,1.644198213);(72.02057802,2.526097118);(73.02840262,2.09844941);(73.04679982,1.830527915);(87.00766752,1.136368703);(88.01549212,1.195599914);(89.02331672,1.327615206);(89.04171392,1.520064059);(129.036628,2.109944161);(131.0522772,4.278399945);(160.0550159,0.8953040398);(161.0628405,0.698724026);(174.0706651,1.081967117);(175.0784897,0.6744976489);(204.0812284,0.7113121946);(233.0839671,0.8702403726);(234.0917917,0.6855713902);(470.1027465,0.7421137698);(511.1054852,0.972318729);(527.1003993,0.9353651013);(571.1266118,1.060164532);(615.1528243,1.479702227);(630.158311,0.7021615672);(673.1766989,1.3964449);(686.1845235,1.044886209);(687.1923481,1.196465762);(689.171613,3.865579856);(690.1741782,1.774608336);(691.1738448,0.7602267574)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6983239058);(43.01783932,1.280740348);(56.99710422,3.12409004);(58.00492882,0.7350733651);(59.01275342,2.890706525);(71.01275342,1.942238643);(72.02057802,1.833592268);(73.02840262,1.823568495);(88.01549212,1.098657433);(102.0311413,1.107921347);(103.0389659,0.7367094381);(119.03388,0.8444796254);(129.036628,1.164366037);(130.0444526,0.8760126918);(131.0522772,2.340299218);(160.0550159,1.078726028);(161.0628405,2.680318181);(205.089053,0.7453624025);(233.0839671,0.9041532901);(629.1504864,0.7923249876);(643.1661356,0.978544458);(644.1739602,0.7722731754);(673.1766989,1.651305754);(674.1792627,0.7574614833);(686.1845235,1.687038562);(687.1871073,0.7929899484);(687.1923481,1.910882352);(688.1949331,0.8984940617);(689.171613,5.121731135);(690.1741782,2.351281594);(691.1738448,1.00726856)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.237029676);(56.99710422,3.020714703);(59.01275342,2.794399609);(71.01275342,1.876841329);(72.02057802,1.771423875);(73.02840262,1.761739961);(73.04679982,2.130770594);(88.01549212,1.061407185);(89.04171392,2.00508045);(102.0311413,1.069408175);(103.0389659,0.7107429523);(119.03388,0.8158473377);(129.036628,1.125347928);(130.0444526,0.8463112678);(131.0522772,2.261981968);(160.0550159,1.042151559);(161.0628405,2.590421006);(205.089053,0.7181407684);(233.0839671,0.8734977522);(615.1528243,1.519709389);(629.1504864,0.7654610156);(643.1661356,0.9453666694);(644.1739602,0.746089065);(673.1766989,1.59531783);(674.1792627,0.731779567);(686.1845235,1.3337226);(687.1923481,1.52548851);(688.1949331,0.7172824458);(689.171613,4.499611186);(690.1741782,2.0656791);(691.1738448,0.8849189383)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.318473413);(56.99710422,3.552231201);(58.00492882,1.052333146);(59.01275342,3.671855279);(71.01275342,1.55474353);(72.02057802,1.887237363);(73.02840262,1.876920327);(88.01549212,1.250536928);(89.02331672,2.750955084);(102.0311413,1.282370196);(103.0389659,0.983273219);(119.03388,1.024023319);(131.03388,0.8383391756);(132.0417046,0.9952564974);(161.0444433,1.206012235);(162.0522679,0.950086176);(599.1399231,0.8796128189);(613.1555723,1.101706736);(614.1633969,0.9157439744);(615.1528243,1.054541873);(643.1661356,1.433220687);(644.1739602,0.8350827128);(673.1766989,1.930890489);(674.1792627,0.885708277);(686.1845235,1.952395449);(687.1871073,0.9177205552);(687.1923481,2.143551271);(688.1949331,1.007894644);(689.171613,4.793790166);(690.1741782,2.20073063);(691.1738448,0.9427738374)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8253395689);(58.00492882,0.8721136874);(59.01275342,1.355387616);(87.00766752,0.9400101329);(88.01549212,0.9665693201);(89.02331672,1.6128518);(115.0573631,1.454512422);(131.0522772,1.064213833);(143.0522772,0.927057923);(144.0601018,1.222485875);(145.0679264,1.119165737);(160.0550159,1.019024293);(161.0628405,1.235042012);(173.0628405,0.9734887378);(174.0706651,1.382866239);(175.0784897,1.381847203);(191.0734038,0.9212528137);(205.089053,1.245491032);(233.0839671,1.095377172);(234.0917917,0.8629331321);(542.1422703,0.8355440344);(599.1399231,0.8676031722);(703.1872622,0.9439724119);(704.1950868,0.9216298343);(758.2240473,1.843992299);(759.2264109,1.024272658);(759.2318719,2.054633619);(760.2342365,1.14158472);(761.2111368,7.097147057);(762.2134802,3.864365911);(763.2129287,1.928068472)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7217378911);(42.01001472,0.7249071111);(43.01783932,1.975523843);(56.99710422,1.04247605);(58.00492882,0.8184648917);(59.01275342,2.465727338);(129.036628,2.119760509);(131.0522772,3.73530577);(144.0601018,0.9479169687);(145.0679264,1.134888319);(160.0550159,1.282628545);(174.0706651,1.576888594);(205.089053,1.076448702);(233.0839671,1.059963391);(234.0917917,0.8350343175);(542.1422703,0.8085307152);(613.1555723,1.517255064);(614.1633969,1.124989823);(643.1661356,0.9859023236);(703.1872622,0.9134535799);(704.1950868,0.8918333426);(716.213484,0.7526663964);(745.2162227,1.772182208);(746.2185648,0.9642811588);(758.2240473,1.522519156);(759.2264109,0.8457056696);(759.2318719,1.724535225);(760.2342365,0.9581771871);(761.2111368,6.867694759);(762.2134802,3.739430126);(763.2129287,1.865733602)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.113959825);(59.01275342,1.08413875);(71.01275342,2.201037756);(72.02057802,2.649634809);(73.02840262,2.886089226);(87.00766752,1.191942324);(88.01549212,1.254070212);(89.02331672,1.392541656);(129.036628,1.82404626);(130.0444526,0.7915120521);(131.0522772,4.060214494);(160.0550159,0.9390884981);(161.0628405,0.7339390857);(174.0706651,1.134880253);(175.0784897,0.8310218682);(191.0734038,0.9492311536);(204.0812284,0.746098611);(233.0839671,0.912799103);(234.0917917,0.7190989636);(583.145009,0.9125858528);(599.1399231,0.8725448266);(643.1661356,0.9886251497);(703.1872622,0.7866305718);(704.1950868,0.7680120672);(745.2162227,1.307554316);(758.2240473,1.216647124);(759.2318719,1.378287645);(760.2342365,0.7657969289);(761.2111368,5.914190687);(762.2134802,3.220251278);(763.2129287,1.60669696)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.288845921);(56.99710422,3.39766744);(58.00492882,0.7396937992);(59.01275342,2.908548518);(71.01275342,1.520044465);(72.02057802,1.845117637);(73.02840262,1.835030859);(88.01549212,1.10556324);(101.0233167,0.8250888773);(102.0311413,1.11506814);(103.0389659,0.7415304898);(119.03388,0.849787752);(129.036628,1.171596264);(130.0444526,0.881519025);(131.0522772,2.354810969);(160.0550159,1.085506552);(161.0628405,2.696977102);(205.089053,0.7504230917);(233.0839671,0.9098365061);(703.1872622,0.9092781365);(704.1950868,0.8877567264);(715.2056594,0.878935451);(745.2162227,1.483367442);(746.2185648,0.807131044);(758.2240473,1.515559642);(759.2264109,0.8418399054);(759.2318719,1.716652286);(760.2342365,0.9537973098);(761.2111368,6.836302172);(762.2134802,3.722336999);(763.2129287,1.857205237)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.303461616);(56.99710422,3.513051369);(58.00492882,1.040433914);(59.01275342,3.631086324);(71.01275342,1.537163305);(72.02057802,1.865897472);(73.02840262,1.855697096);(88.01549212,1.236396512);(89.02331672,2.720114734);(102.0311413,1.267486286);(103.0389659,0.9716944742);(119.03388,1.0124442);(131.03388,0.8288596756);(132.0417046,0.9840026587);(161.0444433,1.192375281);(162.0522679,0.9393430996);(685.1950961,0.9721619176);(687.1923481,0.9265830762);(703.1872622,0.9322320279);(704.1950868,0.9526634611);(715.2056594,1.264822105);(745.2162227,1.704193289);(746.2185648,0.9272869752);(746.2240473,0.8372451313);(758.2240473,1.723279682);(759.2264109,0.9572210584);(759.2318719,1.892004745);(760.2342365,1.05122572);(761.2111368,6.491583295);(762.2134802,3.534639059);(763.2129287,1.763556114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.107850252);(56.99710422,1.19039684);(59.01275342,1.997753144);(73.04679982,2.214347419);(89.04171392,1.252628315);(115.0573631,1.879580613);(129.036628,0.750221059);(130.0444526,0.9031252145);(131.0522772,0.9592694145);(160.0550159,1.032993355);(161.0628405,0.8098980526);(217.1074502,1.04808569);(233.1023643,1.088769496);(245.1023643,0.7803892009);(246.1101889,1.108558413);(247.1180135,1.237449614);(263.1129276,0.7875812443);(277.1285768,0.9371784925);(305.1234909,0.9356208644);(470.1027465,0.8977179189);(541.1160485,0.7971414156);(643.1661356,1.318284392);(644.1739602,0.9590339843);(673.1766989,1.210295442);(703.1872622,0.8360017595);(758.2240473,1.309341285);(759.2318719,1.523226462);(760.2342365,0.8463270714);(761.2111368,6.820696887);(762.2134802,3.713839988);(763.2129287,1.852965779)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.133596534);(73.04679982,2.04573114);(89.04171392,1.15724422);(115.0573631,1.291413066);(129.036628,1.525014527);(131.0522772,2.444551949);(143.0522772,1.496651615);(144.0601018,0.8592487481);(145.0679264,1.030286305);(159.0471913,1.868533957);(160.0550159,1.948242432);(161.0628405,1.746957966);(246.1101889,0.7825264851);(247.1180135,0.7843448411);(263.1129276,0.899662872);(277.1285768,0.9833504767);(305.1234909,0.864375988);(470.1027465,0.8293592443);(511.1054852,1.086627899);(527.1003993,1.015834261);(613.1555723,0.8460735137);(614.1633969,0.9337170785);(643.1661356,1.466659532);(644.1739602,0.7992852102);(673.1766989,0.8844494745);(687.1923481,0.8655170981);(758.2240473,1.108966807);(759.2318719,1.293430449);(761.2111368,6.301320155);(762.2134802,3.431041602);(763.2129287,1.711867688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8724095786);(56.99710422,1.349231449);(59.01275342,1.080852201);(71.03115062,0.8089124773);(73.04679982,2.435502462);(89.04171392,1.377732925);(115.0573631,1.537464841);(129.036628,0.9646910487);(131.0522772,3.23870705);(143.0522772,0.9799290407);(144.0601018,1.292205569);(145.0679264,1.182992972);(160.0550159,0.9071083374);(174.0706651,1.407042196);(175.0784897,1.10457143);(191.0734038,0.8265510316);(305.1234909,0.8873703977);(613.1555723,1.08267521);(614.1633969,0.9289305298);(629.1504864,0.8502457105);(643.1661356,0.8933885282);(673.1766989,0.9849205056);(687.1923481,0.8245261577);(703.1872622,0.9194963386);(704.1950868,0.8224632054);(758.2240473,1.440110029);(759.2318719,1.675356706);(760.2342365,0.9308528775);(761.2111368,7.501905041);(762.2134802,4.084754885);(763.2129287,2.038028305)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.8175389404);(59.01275342,1.270570766);(73.04679982,2.15991251);(87.00766752,0.8811865921);(88.01549212,0.9060837701);(89.02331672,1.511923469);(89.04171392,1.221835176);(115.0573631,1.363492583);(131.0522772,0.9976179275);(143.0522772,0.8690448999);(144.0601018,1.145985691);(145.0679264,1.049131076);(160.0550159,0.9552562384);(161.0628405,1.157756096);(173.0628405,0.9125701875);(174.0706651,1.296329844);(175.0784897,1.295374577);(191.0734038,0.8636030601);(205.089053,1.167551242);(233.0839671,1.026831141);(234.0917917,0.8089328819);(599.1399231,0.8133106824);(687.1923481,1.14557581);(703.1872622,0.8276853856);(758.2240473,1.460628131);(759.2264109,0.8113273893);(759.2318719,1.635926926);(760.2342365,0.9089451104);(761.2111368,6.247191465);(762.2134802,3.401568764);(763.2129287,1.697162649)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9598560524);(58.00492882,0.7740551204);(59.01275342,1.512814606);(73.04679982,2.108627313);(89.04171392,1.374165228);(130.0444526,0.7711276081);(131.0522772,1.230838769);(144.0601018,1.10407527);(145.0679264,1.118469464);(159.0471913,0.9052740969);(160.0550159,1.014547277);(161.0628405,1.646887422);(201.0761518,1.333737891);(203.091801,3.482806117);(232.0945397,0.9178663808);(233.1023643,0.7395760297);(246.1101889,0.8341202461);(247.1180135,0.7301152139);(263.1129276,0.7653037233);(277.1285768,0.9052846521);(305.1234909,0.8909512991);(470.1027465,0.8548579627);(687.1923481,1.059985129);(703.1872622,0.7960883324);(745.2162227,1.39274027);(746.2185648,0.7578189168);(758.2240473,0.8954138986);(759.2318719,1.08383221);(761.2111368,6.495054764);(762.2134802,3.536529259);(763.2129287,1.764499201)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7161724479);(43.01783932,1.951557954);(58.00492882,0.8086029175);(59.01275342,1.580908939);(71.03115062,0.7316042253);(73.04679982,2.202740027);(89.04171392,2.072804543);(129.036628,1.36605029);(130.0444526,0.7656750932);(131.0522772,2.601265473);(144.0601018,0.9364951804);(145.0679264,1.121213646);(160.0550159,0.7630410654);(161.0628405,1.216942021);(174.0706651,1.052263849);(191.0734038,0.7475570524);(233.1023643,3.215832334);(305.1234909,0.8025638752);(541.1160485,0.8853063004);(643.1661356,1.157512585);(644.1739602,1.077168128);(687.1923481,0.9736309696);(703.1872622,0.8316195206);(704.1950868,0.7438599023);(745.2162227,1.555209513);(746.2185648,0.8462218074);(758.2240473,1.043776575);(759.2318719,1.119451641);(761.2111368,6.784943465);(762.2134802,3.694372405);(763.2129287,1.843252715)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.84924155);(56.99710422,0.9769183627);(58.00492882,0.7664824556);(59.01275342,2.309980042);(73.04679982,2.087998384);(89.04171392,1.964831293);(129.036628,1.987442151);(131.0522772,3.502124219);(144.0601018,0.8877127574);(145.0679264,1.062809162);(160.0550159,1.201166094);(174.0706651,1.476737065);(205.089053,1.008081169);(233.0839671,0.9926428746);(234.0917917,0.7819995221);(542.1422703,0.7571792197);(613.1555723,1.420890986);(614.1633969,1.05353934);(643.1661356,0.9232855821);(687.1923481,1.323467541);(703.1872622,0.8001276626);(704.1950868,0.7561941577);(716.213484,0.7048629618);(745.2162227,1.659627168);(746.2185648,0.9030376232);(758.2240473,1.166771211);(759.2318719,1.33453356);(760.2342365,0.7414865143);(761.2111368,6.039191692);(762.2134802,3.288313786);(763.2129287,1.640655746)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6834396686);(43.01783932,1.253259817);(59.01275342,1.218800931);(71.01275342,1.202345608);(71.03115062,0.7169241406);(72.02057802,1.346969023);(73.02840262,1.829876906);(73.04679982,2.158540706);(89.02331672,0.8302836023);(89.04171392,1.792444748);(129.036628,1.542506327);(131.0522772,2.77771147);(174.0706651,0.8461757842);(175.0784897,0.7687803136);(201.0761518,0.9334162901);(202.0839764,0.6875639202);(203.091801,2.081661568);(232.0945397,0.939593229);(233.1023643,2.304012919);(305.1234909,0.7864599418);(583.145009,0.6674399329);(687.1923481,1.085076075);(703.1872622,0.814932568);(704.1950868,0.7289338999);(745.2162227,1.196951788);(746.2185648,0.6512863363);(758.2240473,0.9166092732);(759.2318719,1.109487641);(761.2111368,6.648799439);(762.2134802,3.62024257);(763.2129287,1.806266725)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.041633146);(59.01275342,1.014145437);(71.01275342,2.058936088);(72.02057802,2.478571172);(73.02840262,2.699759805);(73.04679982,1.796088396);(87.00766752,1.114989082);(88.01549212,1.173105918);(89.02331672,1.302637477);(89.04171392,1.491465601);(129.036628,1.708283397);(130.0444526,0.7404110739);(131.0522772,3.802933681);(160.0550159,0.8784598056);(161.0628405,0.6852010851);(174.0706651,1.061611007);(175.0784897,0.7746144329);(191.0734038,0.887947639);(204.0812284,0.6979295797);(233.0839671,0.8538676857);(583.145009,0.8536682032);(599.1399231,0.8162122742);(643.1661356,0.9247983109);(687.1923481,1.290282962);(703.1872622,0.6882668209);(745.2162227,1.223137023);(758.2240473,0.915265471);(759.2318719,0.9663231607);(761.2111368,5.194890092);(762.2134802,2.828595212);(763.2129287,1.411285932)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.194390152);(56.99710422,3.156127231);(59.01275342,2.700304066);(71.01275342,1.40935219);(72.02057802,1.71075297);(73.02840262,1.701400728);(73.04679982,2.057792138);(88.01549212,1.025054206);(89.04171392,1.936406856);(101.0233167,0.7627055525);(102.0311413,1.031883099);(119.03388,0.7879047336);(129.036628,1.087240387);(130.0444526,0.8173252803);(131.0522772,2.185485545);(160.0550159,1.006458082);(161.0628405,2.502626869);(205.089053,0.6916989793);(233.0839671,0.8435806332);(687.1923481,1.30432146);(703.1872622,0.7885525322);(704.1950868,0.745254596);(715.2056594,0.8149298466);(745.2162227,1.375346051);(746.2185648,0.7483543611);(758.2240473,1.149891994);(759.2318719,1.315227391);(760.2342365,0.7307597222);(761.2111368,5.951825095);(762.2134802,3.240743051);(763.2129287,1.616921028)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.137400912);(56.99710422,1.222187213);(59.01275342,2.051178308);(115.0573631,1.930811823);(129.036628,0.7705385123);(130.0444526,0.9275836112);(131.0522772,0.9856456752);(160.0550159,1.060968835);(161.0628405,0.8324266472);(217.1074502,1.0764699);(233.1023643,1.118255503);(245.1023643,0.8015236665);(246.1101889,1.138580343);(247.1180135,1.270962169);(263.1129276,0.8089104844);(277.1285768,0.9625591187);(305.1234909,0.9609593069);(470.1027465,0.9220298755);(541.1160485,0.8187295638);(643.1661356,1.353986111);(644.1739602,0.9850064998);(673.1766989,1.24307261);(687.1923481,0.7699574482);(703.1872622,0.8586423219);(704.1950868,0.768031026);(758.2240473,1.344800808);(759.2318719,1.564478413);(760.2342365,0.8692472634);(761.2111368,6.936579776);(762.2134802,3.77693772);(763.2129287,1.884447463)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.192750577);(115.0573631,1.327965252);(129.036628,1.567348631);(131.0522772,2.512545695);(143.0522772,1.539012878);(144.0601018,0.8843896775);(145.0679264,1.060109898);(159.0471913,1.921420987);(160.0550159,2.003385533);(161.0628405,1.797136938);(245.1023643,0.8007023569);(246.1101889,0.8046751335);(247.1180135,0.8073008114);(263.1129276,0.9251269515);(277.1285768,1.011183252);(305.1234909,0.8888413066);(470.1027465,0.8528334482);(511.1054852,1.117383841);(527.1003993,1.044586458);(613.1555723,0.8700207986);(614.1633969,0.960145029);(630.158311,0.7987294132);(643.1661356,1.508171898);(644.1739602,0.8219081978);(673.1766989,0.9094829536);(687.1923481,0.8900147147);(758.2240473,1.14035503);(759.2318719,1.330039735);(761.2111368,6.416003869);(762.2134802,3.493486388);(763.2129287,1.743023595)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8949886119);(56.99710422,1.383475813);(59.01275342,1.108825986);(102.0495385,0.779134345);(115.0573631,1.577256323);(129.036628,0.9891702093);(131.0522772,3.320562712);(143.0522772,1.00529081);(144.0601018,1.325649439);(145.0679264,1.213610285);(160.0550159,0.9305854173);(174.0706651,1.443458179);(175.0784897,1.133159097);(191.0734038,0.8479431893);(277.1285768,0.8147387645);(305.1234909,0.9103366355);(613.1555723,1.110696177);(614.1633969,0.9529723949);(629.1504864,0.8722511157);(643.1661356,0.9165105226);(673.1766989,1.01041146);(687.1923481,0.8458659092);(703.1872622,0.9432940352);(704.1950868,0.8437495652);(758.2240473,1.477381848);(759.2264109,0.8206334879);(759.2318719,1.718716999);(760.2342365,0.9549444953);(761.2111368,7.620442366);(762.2134802,4.149297947);(763.2129287,2.070231115)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.8492110389);(59.01275342,1.319793672);(87.00766752,0.9153244503);(88.01549212,0.9411861645);(89.02331672,1.570496567);(115.0573631,1.416315353);(131.0522772,1.036266427);(143.0522772,0.9027123795);(144.0601018,1.190382074);(145.0679264,1.089775235);(160.0550159,0.9922636127);(161.0628405,1.202608474);(173.0628405,0.9479238708);(174.0706651,1.346550676);(175.0784897,1.345558402);(191.0734038,0.8970597186);(205.089053,1.212783091);(233.0839671,1.066611383);(234.0917917,0.8402715749);(542.1422703,0.8136017445);(599.1399231,0.8448189748);(687.1923481,1.189956314);(703.1872622,0.8597505653);(704.1950868,0.812543279);(758.2240473,1.517214008);(759.2264109,0.8427588474);(759.2318719,1.699304016);(760.2342365,0.9441583554);(761.2111368,6.421307623);(762.2134802,3.49637426);(763.2129287,1.744464456)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7732936818);(73.04679982,2.328260126);(89.04171392,1.317067292);(115.0573631,1.409398529);(131.0522772,1.785038032);(203.091801,3.058050102);(215.091801,0.7771421939);(216.0996256,0.8983385749);(217.1074502,1.744048468);(231.0867151,0.7505655867);(232.0945397,1.768756165);(233.1023643,2.259937693);(317.1418881,0.6969283708);(319.1575373,0.9437458898);(335.1524514,0.7556776039);(349.1681006,0.8813141678);(377.1630147,0.8800288181);(398.0632227,1.062441075);(439.0659614,0.8813122353);(541.1160485,1.023828765);(542.1238731,1.009708816);(643.1661356,1.068383693);(644.1739602,0.9714151837);(673.1766989,1.458802977);(687.1923481,1.444056124);(703.1872622,0.8041446686);(758.2240473,0.7754901438);(759.2318719,0.9974672145);(761.2111368,7.101106502);(762.2134802,3.866521812);(763.2129287,1.929144127)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8425849094);(73.04679982,2.536884619);(89.04171392,1.435083528);(113.0417139,0.7453039108);(115.0573631,2.15531248);(130.0444526,0.7445151812);(131.0522772,1.137091046);(216.0996256,0.7595779364);(217.1074502,1.200747653);(233.1023643,2.318176394);(245.1023643,1.010183415);(246.1101889,1.110043835);(247.1180135,1.091816169);(263.1129276,0.765867088);(349.1681006,1.707336087);(377.1630147,0.8268530545);(398.0632227,0.8106583797);(541.1160485,1.747067313);(542.1238731,0.8610430331);(643.1661356,1.632112538);(644.1686757,0.7292861439);(644.1739602,1.534814794);(673.1766989,1.555649959);(674.1792627,0.7135837339);(687.1923481,1.419511484);(703.1872622,0.8762003088);(758.2240473,0.9698200413);(759.2318719,1.114444667);(761.2111368,7.737403421);(762.2134802,4.212982736);(763.2129287,2.102005703)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.098740611);(56.99710422,1.180597142);(59.01275342,1.981285052);(73.04679982,2.195869837);(89.04171392,1.242175781);(115.0573631,1.863798544);(130.0444526,0.8955891027);(131.0522772,0.9511463289);(160.0550159,1.024373561);(161.0628405,0.8029624765);(217.1074502,1.039339958);(233.1023643,1.079684279);(245.1023643,0.7738772576);(246.1101889,1.099308068);(247.1180135,1.227123738);(263.1129276,0.7810092871);(277.1285768,0.9293582238);(305.1234909,0.9278135933);(470.1027465,0.8902269282);(541.1160485,0.7904896837);(643.1661356,1.307283992);(644.1739602,0.9510313428);(673.1766989,1.200196154);(687.1923481,1.649944023);(688.1949331,0.7758012444);(703.1872622,0.770857722);(758.2240473,1.025982802);(759.2318719,1.215553184);(761.2111368,6.284731473);(762.2134802,3.422009136);(763.2129287,1.707361072)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8061362945);(73.04679982,2.427143833);(89.04171392,1.373004554);(102.0495385,0.7568715925);(115.0573631,1.532188271);(131.0522772,2.057181183);(143.0522772,0.8628227655);(144.0601018,1.029621296);(145.0679264,1.194448);(161.0628405,0.8288967522);(201.0761518,0.956950712);(202.0839764,0.7731225654);(203.091801,3.850958493);(204.0932298,0.7487038723);(232.0945397,0.8045472347);(247.1180135,0.8728856786);(263.1129276,1.129771447);(377.1630147,0.7910849695);(398.0632227,0.7755908455);(511.1054852,0.838722616);(512.1133098,0.8124865924);(527.1003993,0.7488583092);(643.1661356,0.9251456911);(673.1766989,1.172993881);(687.1923481,1.505386738);(703.1872622,0.8382975558);(758.2240473,0.8084260426);(759.2318719,1.039830718);(761.2111368,7.402698117);(762.2134802,4.030737144);(763.2129287,2.011076949)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.13382694);(73.04679982,2.04595655);(89.04171392,1.157371731);(115.0573631,1.291555361);(129.036628,1.525179414);(131.0522772,2.444816764);(143.0522772,1.496816524);(144.0601018,0.8593465373);(145.0679264,1.03040234);(159.0471913,1.868739842);(160.0550159,1.9484571);(161.0628405,1.747153235);(247.1180135,0.7844341309);(263.1129276,0.8997620017);(277.1285768,0.9834588274);(305.1234909,0.8644712295);(470.1027465,0.8294506275);(511.1054852,1.086747629);(527.1003993,1.015946191);(613.1555723,0.8461667385);(614.1633969,0.9338199604);(643.1661356,1.466821136);(644.1739602,0.7993732796);(673.1766989,0.8845469278);(687.1923481,1.710266367);(688.1949331,0.8041647217);(758.2240473,0.8552554266);(759.2318719,1.018747498);(761.2111368,5.855669267);(762.2134802,3.188386618);(763.2129287,1.590798557)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8661675595);(56.99710422,1.339758925);(59.01275342,1.073118792);(71.03115062,0.8031247748);(73.04679982,2.418076642);(89.04171392,1.367875359);(115.0573631,1.526464406);(129.036628,0.9579196868);(131.0522772,3.216061584);(143.0522772,0.9729177287);(144.0601018,1.282959944);(145.0679264,1.174528754);(160.0550159,0.9006180515);(174.0706651,1.396974924);(175.0784897,1.096668312);(191.0734038,0.8206371266);(277.1285768,0.7873070763);(305.1234909,0.8810213352);(613.1555723,1.074928758);(614.1633969,0.9222841079);(629.1504864,0.8441622721);(643.1661356,0.8869964065);(673.1766989,0.9778734801);(687.1923481,1.81690692);(688.1949331,0.854306952);(703.1872622,0.8488631794);(758.2240473,1.129805149);(759.2318719,1.338558739);(761.2111368,6.920702728);(762.2134802,3.768292737);(763.2129287,1.880134176)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9885348755);(58.00492882,0.7970276021);(59.01275342,1.558088659);(115.0573631,0.7405188729);(130.0444526,0.7940132067);(131.0522772,1.267367719);(144.0601018,1.136842121);(145.0679264,1.152331168);(159.0471913,0.9321409079);(160.0550159,1.044657107);(161.0628405,1.695763904);(201.0761518,1.372546579);(203.091801,3.584553902);(232.0945397,0.9451069068);(233.1023643,0.7622298645);(246.1101889,0.8588753463);(247.1180135,0.7526624829);(263.1129276,0.7880164802);(277.1285768,0.9321517763);(305.1234909,0.9173930367);(470.1027465,0.8802285189);(687.1923481,1.091443469);(703.1872622,0.8197147178);(704.1950868,0.7332113963);(745.2162227,1.434074148);(746.2185648,0.7803095389);(758.2240473,0.9219880777);(759.2318719,1.115998286);(761.2111368,6.622101413);(762.2134802,3.605705611);(763.2129287,1.799013724)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7392940549);(42.01001472,0.7425403658);(43.01783932,2.023916664);(58.00492882,0.8383739251);(59.01275342,1.639624915);(129.036628,1.415577605);(130.0444526,0.7938655913);(131.0522772,2.695305884);(144.0601018,0.9709749041);(145.0679264,1.162494304);(160.0550159,0.7911345843);(161.0628405,1.261747189);(174.0706651,1.091005924);(191.0734038,0.7750804835);(233.1023643,3.333031582);(277.1285768,0.7430898528);(305.1234909,0.8321125383);(541.1160485,0.9179013604);(613.1555723,0.7311054532);(643.1661356,1.20012969);(644.1739602,1.116827125);(687.1923481,1.009477953);(703.1872622,0.8622379496);(704.1950868,0.7712472123);(745.2162227,1.612468958);(746.2185648,0.877377861);(758.2240473,1.082206167);(759.2318719,1.160667425);(761.2111368,6.965627212);(762.2134802,3.792753924);(763.2129287,1.892338725)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,0.7063889084);(42.01001472,0.7094907296);(43.01783932,1.933227372);(56.99710422,1.020533636);(58.00492882,0.801058845);(59.01275342,2.413588296);(129.036628,2.075487138);(131.0522772,3.657283575);(144.0601018,0.9277579036);(145.0679264,1.11075299);(160.0550159,1.25535127);(174.0706651,1.543353379);(205.089053,1.053556191);(233.0839671,1.037421468);(234.0917917,0.8172758938);(542.1422703,0.7913359357);(613.1555723,1.484988057);(614.1633969,1.101065002);(643.1661356,0.9649354355);(687.1923481,1.383169794);(703.1872622,0.8362218034);(704.1950868,0.7903064371);(716.213484,0.7366596665);(745.2162227,1.734493742);(746.2185648,0.9437740814);(758.2240473,1.219404817);(759.2318719,1.394735006);(760.2342365,0.7749353249);(761.2111368,6.245575935);(762.2134802,3.400689115);(763.2129287,1.696723761)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.328633573);(59.01275342,1.1868172);(71.03115062,0.9670575519);(73.04679982,2.911651279);(89.04171392,1.89748559);(145.0679264,0.9033137841);(161.0628405,1.291882441);(203.091801,3.237567303);(204.0932298,0.629448274);(245.1023643,0.6504449027);(247.1180135,0.8041289809);(305.1418881,3.463736157);(306.1433182,1.010389899);(349.1681006,0.7005012956);(377.1630147,0.9490016753);(398.0632227,0.9304146079);(571.1266118,0.6710703734);(614.1633969,0.6145843673);(686.1845235,0.8233971462);(687.1923481,2.078335504);(688.1949331,0.9772302866);(703.1872622,1.005638857);(704.1950868,0.8018659534);(745.2162227,1.744708033);(746.2185648,0.9493318893);(758.2240473,0.6278448748);(759.2318719,0.8280826954);(761.2111368,8.880427749);(762.2134802,4.835354544);(763.2129287,2.412528953);(764.2139596,0.7916148687)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9569455773);(58.00492882,0.7717232884);(59.01275342,1.508220183);(73.04679982,2.102275098);(89.04171392,1.370025571);(129.036628,1.25966439);(130.0444526,0.7688045951);(131.0522772,1.227130881);(145.0679264,1.115034338);(159.0471913,0.9025469692);(160.0550159,1.011490965);(161.0628405,1.641926192);(201.0761518,1.329796253);(203.091801,3.472473272);(232.0945397,0.915101319);(233.1023643,0.7372786755);(246.1101889,0.8316074685);(247.1180135,0.7278292042);(263.1129276,0.7629982547);(277.1285768,0.9025574926);(305.1234909,0.8882673186);(470.1027465,0.8522827131);(687.1923481,1.92469642);(688.1949331,0.9049894162);(703.1872622,0.7380013902);(745.2162227,1.388544656);(746.2185648,0.7555359961);(759.2318719,0.7981766562);(761.2111368,6.016856849);(762.2134802,3.276152561);(763.2129287,1.634588081)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7126790261);(43.01783932,1.941973853);(58.00492882,0.8046586286);(59.01275342,1.57313235);(71.03115062,0.7280355289);(73.04679982,2.191995269);(89.04171392,2.062693597);(129.036628,1.359484702);(130.0444526,0.7619402022);(131.0522772,2.588797635);(144.0601018,0.9319270452);(145.0679264,1.115744472);(160.0550159,0.759319023);(161.0628405,1.211005892);(174.0706651,1.047131005);(191.0734038,0.7439105396);(233.1023643,3.200298894);(305.1234909,0.7986490442);(541.1160485,0.8809878597);(643.1661356,1.151866347);(644.1739602,1.071913804);(687.1923481,1.873826302);(688.1949331,0.8810703616);(703.1872622,0.769497559);(745.2162227,1.547623347);(746.2185648,0.8420940171);(758.2240473,0.7667331238);(759.2318719,0.8195487741);(761.2111368,6.27364219);(762.2134802,3.415971069);(763.2129287,1.704348468)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7073728063);(43.01783932,1.297450828);(59.01275342,1.261481699);(71.01275342,1.244450134);(72.02057802,1.394138066);(73.02840262,1.893956733);(87.00766752,0.6739151935);(89.02331672,0.859359017);(129.036628,1.595466155);(130.0444526,0.662147606);(131.0522772,2.873083541);(174.0706651,0.8758077217);(175.0784897,0.7978078604);(201.0761518,0.9656072149);(202.0839764,0.7116414836);(203.091801,2.153524996);(232.0945397,0.9724965197);(233.1023643,2.383809214);(305.1234909,0.8140007109);(583.145009,0.6908127814);(584.1528336,0.6692047343);(687.1923481,1.123073979);(703.1872622,0.8434704101);(704.1950868,0.7544601844);(745.2162227,1.23886743);(746.2185648,0.6740935075);(758.2240473,0.9487076968);(759.2318719,1.148340406);(761.2111368,6.814012818);(762.2134802,3.710200542);(763.2129287,1.851149931)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.07574191);(59.01275342,1.047160227);(71.01275342,2.125963301);(72.02057802,2.55925931);(73.02840262,2.787648583);(87.00766752,1.151286766);(88.01549212,1.211295555);(89.02331672,1.345043922);(129.036628,1.762919529);(130.0444526,0.7645146346);(131.0522772,3.924368093);(160.0550159,0.9070574454);(161.0628405,0.7081680359);(174.0706651,1.096171005);(175.0784897,0.8011761362);(191.0734038,0.9168541485);(204.0812284,0.7206501852);(233.0839671,0.8816647464);(234.0917917,0.6945714597);(583.145009,0.8814587698);(599.1399231,0.8427834895);(643.1661356,0.9549044681);(687.1923481,1.332287214);(703.1872622,0.7106728621);(745.2162227,1.262955387);(746.2185648,0.6872002653);(758.2240473,0.9450612933);(759.2318719,0.9977811301);(761.2111368,5.307875623);(762.2134802,2.890115346);(763.2129287,1.441980497)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.677926758);(43.01783932,1.243083311);(59.01275342,1.208969572);(71.01275342,1.192646985);(71.03115062,0.7111411302);(72.02057802,1.336103807);(73.02840262,1.815116352);(73.04679982,2.141129013);(87.00766752,0.6458618966);(89.02331672,0.823586187);(89.04171392,1.777986138);(129.036628,1.530297716);(131.0522772,2.755725767);(174.0706651,0.8393501759);(175.0784897,0.7621128762);(201.0761518,0.9259967642);(202.0839764,0.6820177416);(203.091801,2.065098789);(232.0945397,0.9320140764);(233.1023643,2.285624151);(305.1234909,0.7801160265);(583.145009,0.6620560829);(687.1923481,1.960268354);(688.1949331,0.921715287);(703.1872622,0.7516410149);(745.2162227,1.187296674);(746.2185648,0.6460327879);(759.2318719,0.8129284306);(761.2111368,6.128059443);(762.2134802,3.336701893);(763.2129287,1.664798279)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.247831566);(56.99710422,3.292920717);(58.00492882,0.71631052);(59.01275342,2.818213522);(71.01275342,1.471992658);(72.02057802,1.786789582);(73.02840262,1.777021667);(88.01549212,1.070614057);(101.0233167,0.7979664937);(102.0311413,1.07892138);(103.0389659,0.7171548438);(119.03388,0.8229241709);(129.036628,1.134994567);(130.0444526,0.8536523516);(131.0522772,2.281345388);(160.0550159,1.051191403);(161.0628405,2.612646236);(205.089053,0.7248569927);(233.0839671,0.8810746574);(687.1923481,1.362293702);(703.1872622,0.8236007618);(704.1950868,0.7783783932);(715.2056594,0.8511504498);(745.2162227,1.436475072);(746.2185648,0.7816159314);(758.2240473,1.201000419);(759.2318719,1.373684361);(760.2342365,0.7632392761);(761.2111368,6.151311862);(762.2134802,3.349362734);(763.2129287,1.671115219)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.271147329);(115.0573631,2.303761678);(129.036628,0.7692126342);(130.0444526,0.9259875031);(131.0522772,1.439118059);(159.0471913,0.9993404833);(160.0550159,1.059143209);(161.0628405,1.512507315);(217.1074502,1.074617601);(233.1023643,1.116331302);(245.1023643,0.8001444717);(246.1101889,1.136621169);(247.1180135,1.268775204);(263.1129276,0.8075185791);(277.1285768,0.9609028276);(305.1234909,0.9593057687);(306.1313155,0.7557330403);(542.1422703,0.8233252725);(715.2056594,1.206483528);(716.213484,0.8777010779);(745.2162227,1.107767228);(775.226786,1.063800052);(776.2346106,0.9968593101);(830.2635711,1.19339868);(831.2657731,0.7648264552);(831.2713957,1.388342611);(832.2735986,0.8899705857);(833.2506606,8.188431151);(834.2528423,5.157990172);(835.2522185,2.898430221);(836.2530121,1.089272125)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.452803845);(115.0573631,1.345896301);(129.036628,1.588100379);(131.0522772,2.155515257);(143.0522772,1.559793629);(144.0601018,0.8967383233);(145.0679264,1.074752681);(159.0471913,1.94736526);(160.0550159,2.030436545);(161.0628405,2.006596522);(245.1023643,0.81151396);(246.1101889,0.8155403796);(247.1180135,0.8185763774);(263.1129276,0.9376186162);(277.1285768,1.024836905);(305.1234909,0.900843019);(542.1422703,0.7731495507);(583.145009,1.013342781);(599.1399231,0.9415424124);(686.2029207,0.868507181);(715.2056594,1.364365915);(745.2162227,0.8228476036);(759.2318719,0.8052841855);(775.226786,0.9989691311);(776.2346106,0.9361079436);(830.2635711,1.02740223);(831.2713957,1.113479943);(833.2506606,7.689405484);(834.2528423,4.84364797);(835.2522185,2.721791858);(836.2530121,1.022888866)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9045685344);(56.99710422,1.397995586);(59.01275342,1.120694815);(102.0495385,0.787474168);(115.0573631,1.594139211);(129.036628,0.9995494123);(131.0522772,3.35526492);(143.0522772,1.016051403);(144.0601018,1.339839137);(145.0679264,1.226600722);(160.0550159,0.9405463665);(174.0706651,1.458908898);(175.0784897,1.145288387);(191.0734038,0.8570195394);(277.1285768,0.8238732256);(305.1234909,0.9200808426);(685.1950961,1.001914343);(686.2029207,0.859638733);(701.1900102,0.7868550545);(715.2056594,0.8268306201);(745.2162227,0.911637513);(775.226786,1.1832233);(776.2346106,1.108767724);(830.2635711,1.327370799);(831.2657731,0.8506866311);(831.2713957,1.544199329);(832.2735986,0.9898795658);(833.2506606,9.107672548);(834.2528423,5.737031262);(835.2522185,3.22381087);(836.2530121,1.211554894)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8043735434);(58.00492882,0.8499594632);(59.01275342,1.320956829);(87.00766752,0.9161311416);(88.01549212,0.9420156481);(89.02331672,1.571880673);(115.0573631,1.417563576);(131.0522772,1.037179706);(143.0522772,0.9035079555);(144.0601018,1.191431178);(145.0679264,1.090735673);(160.0550159,0.9931381117);(161.0628405,1.203668353);(173.0628405,0.9487592925);(174.0706651,1.347737415);(175.0784897,1.346744265);(191.0734038,0.8978503128);(205.089053,1.213851938);(233.0839671,1.067551406);(234.0917917,0.8410121207);(759.2318719,1.063262985);(775.226786,1.063519259);(776.2346106,1.035001431);(830.2635711,1.349910451);(831.2657731,0.8651318643);(831.2713957,1.511919561);(832.2735986,0.9691872353);(833.2506606,7.723780355);(834.2528423,4.86530111);(835.2522185,2.73395941);(836.2530121,1.027461609)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9956262754);(58.00492882,0.8027067156);(59.01275342,1.569284165);(130.0444526,0.7996708416);(131.0522772,1.276398178);(144.0601018,1.144942537);(145.0679264,1.160707809);(159.0471913,0.9387827532);(160.0550159,1.052100672);(161.0628405,1.707846842);(203.091801,3.609693899);(231.0867151,0.8658162737);(232.0945397,0.9518411396);(233.1023643,0.7678360733);(246.1101889,0.8649951476);(247.1180135,0.7582437983);(263.1129276,0.7936313861);(277.1285768,0.9387936991);(305.1234909,0.923929798);(542.1422703,0.7929638052);(759.2318719,0.9813227699);(775.226786,1.024570683);(776.2346106,0.9600984911);(817.2557465,1.284009088);(818.257927,0.8083312168);(830.2635711,0.8254378377);(831.2713957,0.9991301892);(833.2506606,7.886469347);(834.2528423,4.967780841);(835.2522185,2.791545861);(836.2530121,1.049103433)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.753057652);(43.01783932,2.052787523);(58.00492882,0.8502485906);(59.01275342,1.663054211);(129.036628,1.435318198);(130.0444526,0.8051098441);(131.0522772,2.016866721);(144.0601018,0.98472772);(145.0679264,1.178959786);(160.0550159,0.8023401554);(161.0628405,1.279618482);(174.0706651,1.106458851);(175.0784897,1.205790699);(191.0734038,0.7860586655);(233.1023643,3.379756246);(277.1285768,0.7543980898);(305.1234909,0.8438985181);(613.1555723,0.82780659);(715.2056594,1.086404277);(716.213484,1.010996351);(759.2318719,0.9139703173);(775.226786,1.085252886);(776.2346106,1.016962202);(817.2557465,1.453826152);(818.257927,0.9152373401);(830.2635711,0.9756492066);(831.2713957,1.046383719);(833.2506606,8.353560916);(834.2528423,5.262007376);(835.2522185,2.956880624);(836.2530121,1.111238635)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7062442281);(43.01783932,1.924321725);(56.99710422,1.015911649);(58.00492882,0.7973933443);(59.01275342,1.558809627);(129.036628,2.066159516);(130.0444526,1.064288529);(131.0522772,3.290879943);(144.0601018,0.9235126509);(145.0679264,1.105670385);(160.0550159,1.249607009);(174.0706651,1.536291273);(191.0734038,0.8685174706);(205.089053,1.048735308);(233.0839671,1.032674415);(234.0917917,0.8135361868);(685.1950961,1.319296762);(686.2029207,0.9782116541);(715.2056594,0.8573567477);(759.2318719,1.229166676);(775.226786,1.028773999);(776.2346106,1.001187851);(817.2557465,1.534948751);(818.257927,0.9663070165);(830.2635711,1.079025295);(831.2713957,1.234169777);(832.2735986,0.791141027);(833.2506606,7.471443827);(834.2528423,4.70635133);(835.2522185,2.644640736);(836.2530121,0.9938943551)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7128451052);(43.01783932,1.307557778);(59.01275342,1.271240634);(71.01275342,1.25407731);(72.02057802,1.404923242);(73.02840262,1.908608551);(87.00766752,0.6791286613);(89.02331672,0.8660070946);(129.036628,1.17610179);(130.0444526,0.6672700387);(131.0522772,3.085561156);(174.0706651,0.882583048);(175.0784897,0.9396371983);(201.0761518,0.9729632407);(202.0839764,0.7171468053);(203.091801,2.169947338);(232.0945397,0.9800198391);(233.1023643,2.402046704);(305.1234909,0.8202978926);(759.2318719,1.010374256);(775.226786,1.054902498);(776.2346106,0.9885216447);(817.2557465,1.109901921);(818.257927,0.6987243148);(830.2635711,0.8498744415);(831.2713957,1.028708853);(832.2735986,0.6594342154);(833.2506606,8.119943653);(834.2528423,5.114849083);(835.2522185,2.874187942);(836.2530121,1.080161525)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.084213759);(59.01275342,1.055358576);(71.01275342,2.142607734);(72.02057802,2.579296071);(73.02840262,2.809473432);(87.00766752,1.160300334);(88.01549212,1.220778939);(89.02331672,1.355574439);(129.036628,1.776477947);(130.0444526,0.7705001153);(131.0522772,3.021597268);(160.0550159,0.9141589116);(174.0706651,1.104753065);(175.0784897,0.8077844578);(191.0734038,0.9240323143);(204.0812284,0.7262922457);(205.089053,1.474557844);(233.0839671,0.88856741);(655.1845328,0.7880427758);(671.1794469,0.7580347722);(715.2056594,0.8590173961);(759.2318719,1.198703739);(775.226786,0.8852112868);(776.2346106,0.8614747135);(817.2557465,1.131586794);(830.2635711,0.8466860691);(831.2713957,0.8939170293);(833.2506606,6.428823445);(834.2528423,4.04959235);(835.2522185,2.27558806);(836.2530121,0.8551990057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.2572658);(56.99710422,3.046701384);(59.01275342,2.839004597);(71.01275342,1.483047389);(72.02057802,1.800208452);(73.02840262,1.790367181);(88.01549212,1.078654417);(101.0233167,0.8042005934);(102.0311413,1.087232388);(103.0389659,0.7227576038);(119.03388,0.8291043687);(129.036628,1.289921534);(130.0444526,0.8600633194);(131.0522772,2.298252064);(160.0550159,1.059085898);(161.0628405,2.6320523);(205.089053,0.7307286952);(233.0839671,0.8876915679);(759.2318719,1.225313529);(775.226786,1.025549036);(776.2346106,0.9980493642);(787.2451832,0.7624923523);(817.2557465,1.286650031);(818.257927,0.8099937881);(830.2635711,1.075642806);(831.2713957,1.230300947);(832.2735986,0.7886609872);(833.2506606,7.448022619);(834.2528423,4.691598032);(835.2522185,2.636350413);(836.2530121,0.9907787316)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7533478691);(73.04679982,2.268206564);(89.04171392,1.283095752);(115.0573631,1.373045459);(131.0522772,1.738995972);(203.091801,2.980537747);(215.091801,0.7570971153);(216.0996256,0.8751674391);(217.1074502,1.699063665);(231.0867151,0.7312060072);(232.0945397,1.723134068);(233.1023643,2.201098203);(319.1575373,0.9186977389);(335.1524514,0.7361861684);(349.1681006,0.858582148);(377.1630147,0.8573299518);(470.1027465,0.9195529386);(511.1054852,0.7621910816);(613.1555723,0.8869581676);(614.1633969,0.8747245689);(715.2056594,0.9290380073);(716.213484,0.8447174512);(745.2162227,1.268667166);(759.2318719,1.25592085);(775.226786,0.9976580524);(776.2346106,0.8697394253);(831.2713957,0.8638229772);(833.2506606,8.180510122);(834.2528423,5.153000622);(835.2522185,2.895626442);(836.2530121,1.088218425)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8271075064);(73.04679982,2.490284704);(89.04171392,1.408722545);(113.0417139,0.7316134579);(115.0573631,2.526874265);(131.0522772,1.116203873);(216.0996256,0.7456252847);(217.1074502,1.178691175);(233.1023643,2.275593919);(245.1023643,0.9916274032);(246.1101889,1.089653491);(247.1180135,1.071760648);(263.1129276,0.7517989111);(349.1681006,1.67597411);(377.1630147,0.8116646292);(613.1555723,1.525044905);(614.1633969,0.7516180779);(715.2056594,1.43005755);(716.2079766,0.7611508641);(716.213484,1.344806312);(745.2162227,1.363201717);(746.2185648,0.7417463766);(759.2318719,1.243982558);(775.226786,1.095337888);(776.2346106,0.9548948591);(830.2635711,0.8462817458);(831.2713957,0.9724825461);(833.2506606,8.981456781);(834.2528423,5.657526449);(835.2522185,3.179134719);(836.2530121,1.194764948)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.191487111);(73.04679982,2.128121296);(89.04171392,1.203851289);(115.0573631,2.159389619);(130.0444526,0.8679577495);(131.0522772,1.348931457);(159.0471913,0.9367138476);(160.0550159,0.9927688582);(161.0628405,1.417721558);(217.1074502,1.007273501);(233.1023643,1.04637309);(245.1023643,0.7500010449);(246.1101889,1.065391432);(247.1180135,1.189263642);(263.1129276,0.756913032);(277.1285768,0.9006850016);(305.1234909,0.8991880271);(542.1422703,0.771729152);(715.2056594,1.130875659);(716.213484,0.8226973364);(745.2162227,1.038345709);(759.2318719,1.427532781);(760.2342365,0.7931582521);(775.226786,0.9468046678);(776.2346106,0.8625057247);(830.2635711,0.8839046093);(831.2713957,1.047222029);(833.2506606,7.319819422);(834.2528423,4.610841313);(835.2522185,2.590970777);(836.2530121,0.9737244062)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7812712607);(73.04679982,2.352279305);(89.04171392,1.330654637);(102.0495385,0.7335261138);(103.0573631,0.7225009501);(115.0573631,1.48492838);(131.0522772,1.994880175);(143.0522772,0.8362092545);(144.0601018,0.997862934);(145.0679264,1.157605608);(161.0628405,0.803329679);(202.0839764,0.7492758304);(203.091801,3.028073269);(231.0867151,0.7583086944);(232.0945397,0.7797312151);(247.1180135,0.8449611647);(263.1129276,1.094923984);(377.1630147,0.7666841895);(583.145009,0.727345626);(584.1528336,0.704594862);(715.2056594,0.8003107183);(745.2162227,1.014820141);(759.2318719,1.302472477);(760.2342365,0.7236729043);(775.226786,1.03463698);(776.2346106,0.9019769554);(831.2713957,0.8958412098);(833.2506606,8.483726733);(834.2528423,5.344000372);(835.2522185,3.002954961);(836.2530121,1.128554039)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.282042108);(73.04679982,1.980545676);(89.04171392,1.120369627);(115.0573631,1.250263298);(129.036628,1.477304046);(131.0522772,2.004500654);(143.0522772,1.448962098);(144.0601018,0.8309965268);(145.0679264,0.9967525929);(159.0471913,1.808994728);(160.0550159,1.886163362);(161.0628405,1.862591052);(245.1023643,0.7538516299);(246.1101889,0.7575919512);(247.1180135,0.7585483771);(263.1129276,0.8709958878);(277.1285768,0.9520168589);(305.1234909,0.83683339);(583.145009,0.9413394531);(599.1399231,0.8746408777);(686.2029207,0.8067951832);(715.2056594,1.267420549);(745.2162227,0.7643799587);(759.2318719,1.478016583);(760.2342365,0.8212077965);(775.226786,0.8811480313);(776.2346106,0.80269484);(833.2506606,6.812222935);(834.2528423,4.291100249);(835.2522185,2.411298631);(836.2530121,0.9062010072)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8326839499);(56.99710422,1.288904537);(59.01275342,1.031635028);(71.03115062,0.7720782224);(73.04679982,2.324600578);(89.04171392,1.314997132);(115.0573631,1.467455571);(129.036628,0.9215664801);(131.0522772,3.094465017);(143.0522772,0.9353074567);(144.0601018,1.233364309);(145.0679264,1.129124765);(160.0550159,0.8658026824);(174.0706651,1.34297179);(175.0784897,1.054274189);(191.0734038,0.7889135959);(305.1234909,0.8469635202);(685.1950961,0.922293846);(686.2029207,0.7913246464);(715.2056594,0.7611237407);(745.2162227,0.8391911683);(759.2318719,1.559330069);(760.2342365,0.8663867675);(775.226786,1.034218623);(776.2346106,0.9421367614);(830.2635711,0.9655113028);(831.2713957,1.14390704);(833.2506606,7.99562341);(834.2528423,5.036538283);(835.2522185,2.830182742);(836.2530121,1.063623733)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.270473981);(59.01275342,1.135292724);(71.03115062,0.9250737202);(73.04679982,2.785244865);(89.04171392,1.815108161);(145.0679264,1.402733215);(161.0628405,1.235796663);(203.091801,4.063315751);(204.0932298,0.7899903993);(245.1023643,0.622206491);(247.1180135,0.7674986756);(305.1418881,1.606726717);(349.1681006,1.506214986);(377.1630147,0.9078017214);(470.1027465,0.7907174532);(643.1661356,0.5707087027);(758.2240473,0.7031696393);(759.2318719,1.774870923);(760.2342365,0.9861444429);(775.226786,1.225074476);(776.2291519,0.6811287187);(776.2346106,1.067996763);(777.2369775,0.593955361);(777.2424352,0.6012762224);(817.2557465,1.48374661);(818.257927,0.9340733749);(831.2713957,0.6158543921);(833.2506606,10.04525962);(834.2528423,6.327628511);(835.2522185,3.555685275);(836.2530121,1.33627811)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9272295097);(58.00492882,0.7479102533);(59.01275342,1.461313292);(73.04679982,2.037405278);(89.04171392,1.327750746);(130.0444526,0.745081622);(131.0522772,1.189265352);(144.0601018,1.066783479);(145.0679264,1.079975703);(159.0471913,0.874697113);(160.0550159,0.9802794279);(161.0628405,1.591261341);(203.091801,3.366900837);(231.0867151,0.806711662);(232.0945397,0.8868640737);(233.1023643,0.7138403295);(246.1101889,0.8059465897);(263.1129276,0.7394544477);(277.1285768,0.8747073117);(305.1234909,0.860858089);(542.1422703,0.7388324389);(759.2318719,1.665241458);(760.2342365,0.9252326965);(775.226786,0.9064449619);(776.2346106,0.8257394534);(817.2557465,1.196356706);(818.257927,0.7531508001);(833.2506606,7.007795444);(834.2528423,4.414293699);(835.2522185,2.480524745);(836.2530121,0.9322171852)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.899272083);(58.00492882,0.7870819559);(59.01275342,1.538485328);(73.04679982,2.144114116);(89.04171392,2.017636863);(129.036628,1.330215961);(130.0444526,0.7452966554);(131.0522772,1.868823826);(144.0601018,0.9115703671);(145.0679264,1.091372552);(160.0550159,0.7427327323);(161.0628405,1.184553116);(174.0706651,1.024257853);(175.0784897,1.116210144);(191.0734038,0.7276608262);(233.1023643,3.131061128);(305.1234909,0.7812036427);(613.1555723,0.7663072155);(715.2056594,1.005693174);(716.213484,0.9358874502);(759.2318719,1.636306702);(760.2342365,0.9091561195);(775.226786,0.9539198993);(776.2346106,0.8689874502);(817.2557465,1.345818557);(818.257927,0.8472425638);(831.2713957,0.712620166);(833.2506606,7.374827822);(834.2528423,4.645491759);(835.2522185,2.610441908);(836.2530121,0.9810419394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6563775139);(43.01783932,1.203314543);(59.01275342,1.17054008);(71.01275342,1.154736339);(71.03115062,0.6885361015);(72.02057802,1.293633102);(73.02840262,1.757419285);(73.04679982,2.073068988);(89.02331672,0.7974068695);(89.04171392,1.721469328);(129.036628,1.084221291);(131.0522772,2.845764447);(174.0706651,0.8126697688);(175.0784897,0.8609089344);(201.0761518,0.8969787007);(202.0839764,0.6603384574);(203.091801,2.000323493);(232.0945397,0.9023881638);(233.1023643,2.213716059);(305.1234909,0.7553184941);(759.2318719,1.694390636);(760.2342365,0.9414284092);(775.226786,0.9223118052);(776.2346106,0.8401935891);(817.2557465,1.021981716);(818.257927,0.6433752933);(831.2713957,0.6996780515);(833.2506606,7.130463225);(834.2528423,4.491563593);(835.2522185,2.523945029);(836.2530121,0.9485351577)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(115.0573631,1.419093675);(131.0522772,1.797317175);(203.091801,3.078710791);(215.091801,0.7824880966);(216.0996256,0.9045181784);(217.1074502,1.756045647);(231.0867151,0.7557286709);(232.0945397,1.780923305);(233.1023643,2.27563441);(317.1418881,0.7017224886);(319.1575373,0.9504319738);(335.1524514,0.7608758533);(349.1681006,0.8873766617);(377.1630147,0.8860824702);(470.1027465,0.950392247);(511.1054852,0.7877529007);(613.1555723,0.9167043359);(614.1633969,0.9040604555);(715.2056594,0.9601954192);(716.213484,0.8730469806);(745.2162227,1.311214818);(746.2185648,0.7134592245);(759.2318719,1.298041024);(760.2342365,0.7212107235);(775.226786,1.031116794);(776.2346106,0.8989081238);(831.2713957,0.8927932541);(833.2506606,8.391788465);(834.2528423,5.286087363);(835.2522185,2.970411895);(836.2530121,1.116323883)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(113.0417139,0.7586343807);(115.0573631,2.620200152);(130.0444526,0.7578315439);(131.0522772,1.157429002);(216.0996256,0.7731637109);(217.1074502,1.222224168);(233.1023643,2.359639185);(245.1023643,1.028251507);(246.1101889,1.129898026);(247.1180135,1.11134434);(263.1129276,0.7795653499);(349.1681006,1.737873418);(377.1630147,0.8416421084);(470.1027465,0.7330908158);(613.1555723,1.581369895);(614.1633969,0.7793778379);(715.2056594,1.482874341);(716.2079766,0.7892627017);(716.213484,1.39447449);(717.2158023,0.7424209149);(745.2162227,1.413549299);(746.2185648,0.7691415418);(759.2318719,1.289926979);(775.226786,1.135792366);(776.2346106,0.9901623079);(830.2635711,0.8775377505);(831.2713957,1.008399567);(833.2506606,9.243695117);(834.2528423,5.822713495);(835.2522185,3.271958301);(836.2530121,1.229649397)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.234467191);(115.0573631,2.237284492);(129.036628,0.7470162881);(130.0444526,0.8992672723);(131.0522772,1.397590969);(159.0471913,0.970503584);(160.0550159,1.028580647);(161.0628405,1.468862509);(217.1074502,1.04360851);(233.1023643,1.084118524);(245.1023643,0.7770555586);(246.1101889,1.103822908);(247.1180135,1.232163515);(263.1129276,0.7842168792);(277.1285768,0.9331750826);(305.1234909,0.9316241083);(306.1313155,0.7339256603);(542.1422703,0.7995674558);(715.2056594,1.171669323);(716.213484,0.8523741968);(745.2162227,1.075801574);(759.2318719,1.479027649);(760.2342365,0.8217695599);(775.226786,0.9809584066);(776.2346106,0.8936185786);(830.2635711,0.9157893774);(831.2713957,1.084998086);(833.2506606,7.524541131);(834.2528423,4.739797953);(835.2522185,2.663435402);(836.2530121,1.000957663)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(102.0495385,0.7590877272);(103.0573631,0.7476783631);(115.0573631,1.536674547);(131.0522772,2.063091732);(143.0522772,0.8653491272);(144.0601018,1.032636047);(145.0679264,1.197945367);(161.0628405,0.8313237779);(202.0839764,0.7753862832);(203.091801,3.131453791);(231.0867151,0.7847339208);(232.0945397,0.8069029645);(233.1023643,0.6718024309);(247.1180135,0.8755395727);(263.1129276,1.13307944);(377.1630147,0.7934012816);(470.1027465,0.6910718783);(583.145009,0.7526918643);(584.1528336,0.7291482911);(715.2056594,0.8281996138);(745.2162227,1.050184171);(759.2318719,1.347860497);(760.2342365,0.748891157);(775.226786,1.07069158);(776.2346106,0.9334086736);(830.2635711,0.7207515635);(831.2713957,0.9270591122);(833.2506606,8.713869564);(834.2528423,5.488970078);(835.2522185,3.084417811);(836.2530121,1.15916896)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,2.360617519);(115.0573631,1.294233221);(129.036628,1.528282312);(131.0522772,2.073972163);(143.0522772,1.499919965);(144.0601018,0.8611869635);(145.0679264,1.0325861);(159.0471913,1.872614414);(160.0550159,1.952496955);(161.0628405,1.928776063);(245.1023643,0.7803634838);(246.1101889,0.7842353468);(247.1180135,0.7861145973);(263.1129276,0.9016275332);(277.1285768,0.9854978927);(305.1234909,0.8662635905);(583.145009,0.9744449783);(599.1399231,0.905400712);(685.1950961,0.7567750692);(686.2029207,0.835168984);(715.2056594,1.311993867);(745.2162227,0.7912620784);(759.2318719,1.529996254);(760.2342365,0.8500884678);(775.226786,0.9121367125);(776.2346106,0.8309244378);(830.2635711,0.7618524854);(833.2506606,6.996637334);(834.2528423,4.407265072);(835.2522185,2.476575148);(836.2530121,0.9307328693)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8674150506);(56.99710422,1.341652239);(59.01275342,1.074664343);(102.0495385,0.7551301193);(115.0573631,1.528662884);(129.036628,0.9592731096);(131.0522772,3.220587932);(143.0522772,0.9743189658);(144.0601018,1.284807717);(145.0679264,1.17622036);(160.0550159,0.9019151596);(174.0706651,1.398986906);(175.0784897,1.09824778);(191.0734038,0.8218190428);(277.1285768,0.7884928965);(305.1234909,0.8822902193);(685.1950961,0.9607625597);(686.2029207,0.8243306579);(715.2056594,0.7928700777);(745.2162227,0.874193684);(759.2318719,1.624369451);(760.2342365,0.9025236069);(775.226786,1.0773557);(776.2346106,0.9814331196);(830.2635711,1.005782609);(831.2713957,1.191619201);(832.2735986,0.7638647906);(833.2506606,8.263966364);(834.2528423,5.205570701);(835.2522185,2.925167155);(836.2530121,1.099320253)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9602415038);(73.04679982,2.891129279);(89.04171392,1.635475249);(115.0573631,1.750128049);(131.0522772,1.077053818);(203.091801,3.15014134);(204.0932298,0.6124509065);(217.1074502,1.291851139);(233.1023643,1.141654489);(305.1418881,1.539703752);(317.1418881,0.6009042878);(319.1575373,1.023177082);(335.1524514,0.9547713278);(398.0632227,0.9238568278);(421.2076244,1.41093307);(449.2025385,0.8360189078);(614.1633969,0.6102526328);(745.2162227,1.486477767);(746.2185648,0.8088234363);(758.2240473,0.9103532421);(759.2318719,2.145720291);(760.2342365,1.192193817);(761.2337325,0.5915336188);(775.226786,1.188652094);(776.2291519,0.6608782516);(776.2346106,0.9477959652);(777.2424352,0.587946665);(833.2506606,10.34935511);(834.2528423,6.519181873);(835.2522185,3.663324885);(836.2530121,1.376730637)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7534700312);(73.04679982,2.268574374);(89.04171392,1.283303817);(115.0573631,1.373268111);(131.0522772,1.739277966);(203.091801,2.981012692);(215.091801,0.7572198854);(216.0996256,0.8753093553);(217.1074502,1.699339184);(231.0867151,0.7313245788);(232.0945397,1.72341349);(233.1023643,2.201458495);(319.1575373,0.9188510449);(335.1524514,0.7363055476);(349.1681006,0.8587213748);(377.1630147,0.8574689755);(470.1027465,0.9197020523);(511.1054852,0.7623146777);(613.1555723,0.8871019958);(614.1633969,0.8748664134);(715.2056594,0.9291886592);(716.213484,0.8448544297);(745.2162227,1.268872892);(759.2318719,2.092232748);(760.2342365,1.16247535);(775.226786,0.9441689756);(776.2346106,0.7932538795);(833.2506606,7.741880467);(834.2528423,4.876702585);(835.2522185,2.740366243);(836.2530121,1.02986939)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8237796942);(73.04679982,2.480265208);(89.04171392,1.403054644);(113.0417139,0.7286698597);(115.0573631,2.516707554);(130.0444526,0.7278987333);(131.0522772,1.111712901);(216.0996256,0.7426253108);(217.1074502,1.17394879);(233.1023643,2.266438218);(245.1023643,0.9876376561);(246.1101889,1.085269343);(247.1180135,1.06744849);(263.1129276,0.748774098);(349.1681006,1.669230939);(377.1630147,0.8083989504);(613.1555723,1.518908988);(614.1633969,0.7485939924);(715.2056594,1.424303809);(716.2079766,0.7580884241);(716.213484,1.339395573);(745.2162227,1.357716966);(746.2185648,0.7387620093);(759.2318719,2.153106721);(760.2342365,1.196297827);(775.226786,1.032273611);(776.2346106,0.8672759516);(833.2506606,8.464310005);(834.2528423,5.331769544);(835.2522185,2.99608209);(836.2530121,1.125971115)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.7814457219);(73.04679982,2.352804578);(89.04171392,1.330951778);(102.0495385,0.7336899133);(103.0573631,0.7226622877);(115.0573631,1.485259971);(131.0522772,1.995317538);(143.0522772,0.8363959835);(144.0601018,0.998085761);(145.0679264,1.157864106);(161.0628405,0.8035090659);(201.0761518,0.928054656);(202.0839764,0.7494431468);(203.091801,3.028736162);(232.0945397,0.7799053324);(247.1180135,0.8451568852);(263.1129276,1.095168485);(377.1630147,0.7668553933);(583.145009,0.7275080454);(584.1528336,0.7047522011);(715.2056594,0.8004894311);(745.2162227,1.015046754);(758.2240473,0.6713250992);(759.2318719,2.169915541);(760.2342365,1.205637055);(775.226786,0.9792251532);(776.2346106,0.8227067101);(833.2506606,8.029329794);(834.2528423,5.057770335);(835.2522185,2.842113672);(836.2530121,1.06810755)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.318212203);(59.01275342,1.17758735);(73.04679982,0.7381616701);(145.0679264,1.45499117);(161.0628405,1.281835501);(203.091801,4.210723405);(204.0932298,0.8186494153);(245.1023643,0.6453864075);(246.1101889,0.5909138062);(247.1180135,0.7975566432);(305.1418881,1.667879212);(349.1681006,1.56232809);(377.1630147,0.9416213109);(378.1708393,0.5891244699);(470.1027465,0.820175141);(643.1661356,0.5919701011);(758.2240473,0.7293657876);(759.2318719,1.840992638);(760.2342365,1.022882642);(775.226786,1.270713865);(776.2291519,0.7065037463);(776.2346106,1.10778432);(777.2369775,0.6160827992);(777.2424352,0.6236763947);(817.2557465,1.539022669);(818.257927,0.9688716986);(831.2713957,0.6387976651);(833.2506606,10.34175955);(834.2528423,6.514397343);(835.2522185,3.660636313);(836.2530121,1.375720233)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,0.9631606273);(58.00492882,0.7767025954);(59.01275342,1.518031197);(115.0573631,0.7222180482);(130.0444526,0.7737650702);(131.0522772,1.235048566);(144.0601018,1.107851502);(145.0679264,1.12237003);(159.0471913,0.9083703759);(160.0550159,1.018017299);(161.0628405,1.652520216);(203.091801,3.494536549);(231.0867151,0.8377676851);(232.0945397,0.9210057287);(233.1023643,0.7421848373);(246.1101889,0.8369731599);(247.1180135,0.7327112594);(263.1129276,0.7679212662);(277.1285768,0.9083809671);(305.1234909,0.8939985902);(542.1422703,0.7672753119);(759.2318719,1.72934835);(760.2342365,0.9608514304);(775.226786,0.9413404234);(776.2346106,0.8575279905);(817.2557465,1.242412916);(818.257927,0.7821448878);(833.2506606,7.220647366);(834.2528423,4.548371656);(835.2522185,2.555867193);(836.2530121,0.9605319699)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(42.01001472,0.7292796609);(43.01783932,1.987522494);(58.00492882,0.8234017703);(59.01275342,1.61009179);(129.036628,1.390676172);(130.0444526,0.7796882915);(131.0522772,1.953979076);(144.0601018,0.9536346862);(145.0679264,1.141733824);(160.0550159,0.7770060564);(161.0628405,1.239214196);(174.0706651,1.071522125);(175.0784897,1.167717544);(191.0734038,0.7612386588);(233.1023643,3.274100816);(277.1285768,0.7288610605);(305.1234909,0.817252203);(613.1555723,0.8016683817);(715.2056594,1.05210078);(716.213484,0.9790738786);(759.2318719,1.711813903);(760.2342365,0.9511090334);(775.226786,0.9979384332);(776.2346106,0.9090867851);(817.2557465,1.407921214);(818.257927,0.8863384832);(831.2713957,0.745503949);(833.2506606,7.65478815);(834.2528423,4.821842099);(835.2522185,2.709538482);(836.2530121,1.01828387)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.01783932,1.273859311);(59.01275342,1.138292813);(71.03115062,0.9275182909);(73.04679982,2.792605065);(89.04171392,1.819904708);(145.0679264,1.406440034);(161.0628405,1.239062341);(203.091801,3.107966499);(204.0932298,0.604251268);(245.1023643,0.6238507142);(247.1180135,0.7696275815);(305.1418881,3.323566902);(306.1433182,0.9695017965);(349.1681006,0.6704460736);(377.1630147,0.9102006496);(470.1027465,0.7928069782);(643.1661356,0.5722168395);(758.2240473,0.8311344477);(759.2318719,2.808806703);(760.2342365,1.5606144);(761.2337325,0.7743337287);(775.226786,1.162267852);(776.2291519,0.6462088862);(776.2346106,0.9764920329);(777.2424352,0.6153645509);(817.2557465,1.487667512);(818.257927,0.9365417278);(833.2506606,9.530220767);(834.2528423,6.00319941);(835.2522185,3.373378779);(836.2530121,1.267764684)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6850658046);(43.01783932,1.256261763);(59.01275342,1.221700873);(71.01275342,1.205206398);(72.02057802,1.350173922);(73.02840262,1.834230807);(87.00766752,0.6526632776);(89.02331672,0.83225913);(129.036628,1.130926954);(130.0444526,0.641266781);(131.0522772,2.967686125);(174.0706651,0.8481891248);(175.0784897,0.9008201067);(201.0761518,0.9356044979);(202.0839764,0.6891998691);(203.091801,2.086546402);(232.0945397,0.9418288415);(233.1023643,2.309436458);(277.1285768,0.6271263964);(305.1234909,0.7883311981);(759.2318719,1.768447364);(760.2342365,0.9825754188);(775.226786,0.9626232854);(776.2346106,0.8769159286);(817.2557465,1.066649469);(818.257927,0.671495296);(831.2713957,0.7302588788);(833.2506606,7.383899721);(834.2528423,4.651206256);(835.2522185,2.613653056);(836.2530121,0.9822487355)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.2829118919);(43.01838972,1.464203802);(45.03403978,0.5602703276);(47.04968984,0.2953060181);(55.01838972,0.2938289582);(73.0289544,1.599302248);(75.04460446,0.4528859794);(85.0289544,0.6934924421);(103.0395191,1.990615503);(105.0551691,0.5681431904);(115.0395191,0.2005495897);(133.0500838,0.8353668674);(135.0657338,0.3537024214);(145.0500838,0.9374055581);(147.0657338,0.2451366429);(163.0606485,6.537140342);(165.0762985,0.3524036517);(181.0712131,1.565191722);(401.217543,0.6294014461);(403.2331931,0.5619141308);(417.2124576,0.8772056487);(419.2281077,0.8772056487);(459.2230223,0.1947834721);(519.2441517,0.2967207138);(521.2598018,0.2580891709);(523.2754518,0.2580891709);(545.2598018,0.993883646);(562.1322555,56.70918478);(563.2703664,12.98366844);(563.2703664,5.290158012);(565.249631,0.8418385644)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,3.367766892);(45.03403978,1.816782518);(47.04968984,0.4069852939);(55.01838972,0.8076366089);(57.03403978,0.487710889);(59.04968984,0.3879993789);(73.0289544,1.074596986);(75.04460446,1.128902105);(103.0395191,0.5308651632);(145.0500838,5.210571684);(147.0657338,2.046721359);(163.0606485,10.13278388);(165.0762985,1.566527208);(181.0712131,0.4297066681);(387.201893,0.4557096826);(389.217543,0.4557096826);(391.2331931,0.4557096826);(401.217543,0.377669987);(515.2492371,0.5431211036);(517.2648871,0.5431211036);(531.2441517,4.107953473);(533.2598018,4.6776451);(535.2754518,0.5696916269);(545.2598018,20.20862803);(547.2390663,0.6743595001);(549.2547164,2.058214689);(551.2703664,2.058214689);(562.1322555,5.592227614);(563.2703664,14.08933635);(563.2703664,12.48594807);(565.249631,1.251182991)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,12.41383477);(45.03403978,4.959277646);(55.01838972,1.773761438);(57.03403978,1.413813151);(59.01330434,2.019389517);(73.0289544,4.807231356);(87.00821896,2.593590779);(89.02386902,2.49562088);(91.03951908,1.579732106);(101.023869,2.361468219);(103.0395191,5.162545508);(105.0551691,1.953099016);(119.0344337,1.343149204);(139.0759046,2.008107599);(141.0915547,2.008107599);(143.1072047,1.334443352);(145.0500838,5.127241932);(147.0657338,4.563990111);(163.0606485,13.99418007);(165.0762985,2.129515444);(341.1964136,1.45713018);(355.1756782,1.857172727);(357.1913283,3.762035688);(359.2069783,2.37321657);(501.233587,1.509951029);(503.2492371,3.30851426);(505.2285016,1.484935416);(507.2441517,1.484935416);(509.2598018,1.484935416);(545.2598018,3.232607304);(563.2703664,2.002466297)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.3314560862);(31.01838972,0.3630392048);(41.00273965,0.3437898307);(43.01838972,0.9270550257);(45.03403978,0.5862739694);(56.99765427,2.104193729);(59.01330434,1.439730473);(71.01330434,0.4115170829);(73.0289544,1.656901397);(85.0289544,0.4893935745);(87.00821896,1.747040321);(89.02386902,3.57907806);(91.03951908,0.4217437966);(101.023869,0.5610582616);(103.0395191,3.86862131);(105.0551691,0.3780532296);(119.0344337,0.640041235);(133.0500838,2.922263326);(135.0657338,0.6316453338);(149.0449984,1.377182669);(151.0606485,0.3264322818);(161.0449984,3.55978963);(177.039913,0.5694021057);(179.0555631,7.552274166);(461.2386724,0.25742946);(487.2179369,0.2915665177);(489.233587,0.2915665177);(491.2492371,0.2915665177);(560.1166054,54.2971231);(561.2547164,7.025366667);(563.2339809,0.7574051265)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.9013404873);(41.00273965,1.656890123);(43.01838972,4.32128118);(45.03403978,2.470333899);(56.99765427,0.6055086548);(59.01330434,3.878701952);(71.01330434,1.72397577);(73.0289544,6.814515075);(75.04460446,0.7369855969);(85.0289544,0.8741289532);(87.00821896,0.8224051541);(89.02386902,1.428384972);(101.023869,1.732230837);(103.0395191,2.40455487);(105.0551691,0.6555255931);(117.0551691,0.7625840001);(131.0344337,1.75591722);(133.0500838,3.855878032);(135.0657338,0.6141675241);(149.0449984,1.111712873);(161.0449984,9.866083401);(177.039913,0.6165100804);(179.0555631,9.790122902);(531.2441517,1.424559398);(533.2598018,1.424559398);(547.2390663,1.546809367);(549.2547164,1.546809367);(560.1166054,22.66855649);(561.2547164,9.069194718);(563.2339809,0.6371962415);(563.2339809,2.282575868)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,0.8643866908);(41.00273965,6.857980164);(43.01838972,14.55605948);(45.03403978,4.161708594);(55.01838972,1.071761798);(56.99765427,2.550960048);(59.01330434,6.428755284);(61.0289544,1.058247644);(71.01330434,3.05555648);(73.0289544,7.565647502);(75.04460446,0.6100263624);(85.0289544,0.6342597527);(87.00821896,1.371964548);(89.02386902,5.529521816);(101.023869,2.88981553);(103.0395191,5.187452068);(131.0344337,3.08984955);(133.0500838,2.492475254);(143.0344337,0.6576769555);(147.0293483,1.550069583);(149.0449984,0.7468387223);(161.0449984,8.247762518);(179.0555631,12.02976496);(385.1862429,1.271014438);(387.201893,1.271014438);(415.1968076,0.6611045261);(417.2124576,0.6611045261);(503.2128516,0.7897624293);(505.2285016,0.7897624293);(507.2441517,0.7897624293);(533.2234162,0.5579334778)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.04954,10.56);(145.04954,10.56);(145.04954,10.56);(355.08123,31.12);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(381.06049,13.98);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(383.07614,20.59);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(399.07106,87.93);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(401.08671,100.0);(515.1184,16.31);(515.1184,16.31);(515.1184,16.31);(515.1184,16.31);(515.1184,16.31);(515.1184,16.31);(517.13405,13.5);(517.13405,13.5);(517.13405,13.5);(517.13405,13.5);(517.13405,13.5);(517.13405,13.5);(531.11332,11.39);(531.11332,11.39);(531.11332,11.39);(531.11332,11.39);(531.11332,11.39);(531.11332,11.39);(531.11332,11.39);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(543.11332,59.29);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14);(561.12388,61.14)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,4.13);(327.08631,3.75);(329.06558,3.96);(329.06558,3.96);(353.06558,9.95);(355.08123,14.7);(371.07614,9.66);(371.07614,9.66);(371.07614,9.66);(371.07614,9.66);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(381.06049,21.83);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(383.07614,23.68);(385.05541,11.02);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(401.08671,72.05);(489.10275,5.71);(489.10275,5.71);(501.10275,13.31);(501.10275,13.31);(501.10275,13.31);(501.10275,13.31);(517.09767,4.2);(517.09767,4.2);(529.09767,3.96);(529.09767,3.96);(529.09767,3.96);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(533.12897,5.0);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(543.11332,25.59);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63);(561.12388,7.63)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03349,55.21);(55.01784,18.33);(57.03349,55.51);(61.02841,38.86);(75.04406,19.2);(75.04406,19.2);(75.04406,19.2);(77.05971,28.86);(91.03897,22.7);(105.05462,33.42);(105.05462,33.42);(105.05462,33.42);(121.04954,18.13);(147.06519,83.3);(147.06519,83.3);(147.06519,83.3);(147.06519,83.3);(147.06519,83.3);(311.0914,18.34);(327.04993,16.48);(327.04993,16.48);(327.04993,16.48);(327.08631,15.61);(337.07066,27.04);(339.08631,23.38);(367.08123,21.48);(367.08123,21.48);(367.08123,21.48);(367.08123,21.48);(367.08123,21.48);(369.06049,31.97);(369.06049,31.97);(369.06049,31.97);(369.06049,31.97);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(381.06049,21.26);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(383.07614,68.83);(385.05541,32.56);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(385.09179,24.7);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(399.07106,100.0);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(401.08671,54.57);(411.07106,18.75);(411.07106,18.75);(411.07106,18.75);(473.10784,19.61);(473.10784,19.61);(473.10784,19.61);(473.10784,19.61);(485.10784,16.06);(485.10784,16.06);(491.1184,16.36);(491.1184,16.36);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(533.12897,18.99);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(543.11332,37.03);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38);(561.12388,17.38)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Vitisin A

Identification

Structure for Vitisin A

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism