PhytoHub: Showing entry for Procyanidin dimer B3

Procyanidin dimer B3

Identification

PhytoHub ID

PHUB000278

Name

Procyanidin dimer B3

Systematic Name

Not Available

Synonyms

Catechin-(4a,8)-catechin

CAS Number

23567-23-9

Average Mass

578.526

Monoisotopic Mass

578.142426277

Chemical Formula

C₃₀H₂₆O₁₂

IUPAC Name

(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

InChI Key

XFZJEEAOWLFHDH-AVFWISQGSA-N

InChI Identifier

InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1

SMILES

[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.38e-01 g/l
LogS (ALOGPS): -3.62
LogP (ALOGPS): 2.29
Hydrogen Acceptors: 12
Hydrogen Donors: 10
Rotatable Bond Count: 3
Polar Surface Area: 220.75999999999996
Refractivity: 146.50799999999998
Polarizability: 55.23288921023093
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.176560370760914
pKa (strongest acidic): 8.693248815093794
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavan-3-ols

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", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzene and substituted derivatives", "Catechins", "Catechols", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
External Descriptor Annotations: ["Proanthocyanidins", "biflavonoid", "hydroxyflavan", "polyphenol", "proanthocyanidin"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "Catechin", "Catechol", "Chromane", "Ether", "Flavan", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "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	(71.03115062,1.206128132);(73.04679982,6.731617659);(74.05462442,0.8681123357);(75.02606472,3.226160833);(75.06244902,1.317065095);(88.03388932,0.6561568974);(89.04171392,2.581979506);(90.04953852,0.6689729051);(91.05736312,1.210159372);(108.020578,1.181008572);(109.0284026,1.521543884);(110.0362272,1.205795078);(123.0440518,2.73197076);(139.0389659,2.265353848);(359.0945304,0.6683164659);(361.1101796,0.8277335408);(482.1391308,0.7937192686);(498.1340449,1.555886582);(511.1418695,1.318724621);(512.1496941,1.274694197);(548.1312969,0.7884450223);(561.1391215,0.875917013);(577.1340356,0.7659634755);(606.1551715,0.9650798495);(620.1708207,1.138263804);(621.1786453,0.6096396274);(632.1708207,1.525629832);(633.1737701,0.6544314148);(633.1786453,0.9232970114);(635.1579102,2.390302141);(636.1608486,0.9991203762)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(108.020578,1.346290922);(109.0284026,1.734484208);(110.0362272,1.374546303);(121.0284026,1.243232203);(122.0362272,2.142559372);(123.0440518,2.31896388);(138.0311413,1.02975583);(299.0550066,0.956196698);(302.0784804,0.914674861);(303.086305,1.034994132);(410.099607,1.440146913);(424.0788719,0.8634772218);(425.0866965,1.189005605);(426.0945211,4.042073725);(427.0979193,1.019979726);(427.1023457,0.8524860781);(428.1101703,0.821615146);(439.1023457,2.547610019);(440.1101703,1.840071449);(455.0972598,0.7750240118);(534.1156477,1.231244816);(546.1156477,0.8264753073);(547.1234723,1.137109295);(548.1312969,3.048189871);(549.1346947,1.013059996);(549.1391215,1.705623053);(550.1469461,1.382814491);(560.1312969,4.478312731);(561.1346933,1.538488416);(561.1391215,2.51981083);(562.1425192,0.8660388264)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.206128132);(73.04679982,6.731617659);(74.05462442,0.8681123357);(75.02606472,3.226160833);(75.06244902,1.317065095);(88.03388932,0.6561568974);(89.04171392,2.581979506);(90.04953852,0.6689729051);(91.05736312,1.210159372);(108.020578,1.181008572);(109.0284026,1.521543884);(110.0362272,1.205795078);(123.0440518,2.73197076);(139.0389659,2.265353848);(359.0945304,0.6683164659);(361.1101796,0.8277335408);(482.1391308,0.7937192686);(498.1340449,1.555886582);(511.1418695,1.318724621);(512.1496941,1.274694197);(548.1312969,0.7884450223);(561.1391215,0.875917013);(577.1340356,0.7659634755);(606.1551715,0.9650798495);(620.1708207,1.138263804);(621.1786453,0.6096396274);(632.1708207,1.525629832);(633.1737701,0.6544314148);(633.1786453,0.9232970114);(635.1579102,2.390302141);(636.1608486,0.9991203762)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.310666567);(108.020578,1.029223085);(109.0284026,1.325992145);(110.0362272,1.050823981);(121.0284026,0.9504359439);(122.0362272,1.63796066);(123.0440518,1.772819767);(138.0311413,0.7872358459);(359.0945304,0.7064765701);(361.1101796,0.7868113553);(482.1391308,1.383417891);(497.1262203,0.8047194941);(498.1340449,2.628783763);(499.1368749,0.8878898994);(511.1418695,1.729025396);(512.1496941,1.248824882);(577.1340356,0.9740852022);(578.1418602,1.271396724);(606.1551715,0.8789953017);(618.1551715,0.7173895529);(619.1629961,0.742613964);(620.1708207,2.197743965);(621.1737592,0.9181389158);(621.1786453,1.215575998);(622.1864699,1.031054774);(632.1708207,2.437898728);(633.1737701,1.045756631);(633.1786453,1.609266217);(635.1579102,6.000489911);(636.1608486,2.508139718);(637.1614196,0.8531025289)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.305726281);(108.020578,1.028047275);(109.0284026,1.324477299);(110.0362272,1.049623494);(121.0284026,0.9493501426);(122.0362272,1.636089413);(123.0440518,1.770794455);(138.0311413,0.7863364884);(299.0550066,0.8090518345);(303.086305,0.7530338366);(359.0945304,0.7056694739);(361.1101796,0.7859124827);(482.1391308,1.384197375);(497.1262203,0.8062492163);(498.1340449,2.740868125);(499.1368749,0.9257471678);(511.1418695,1.727050115);(512.1496941,1.247398193);(577.1340356,0.9729723834);(578.1418602,1.269944249);(606.1551715,0.8428111148);(620.1708207,1.717078111);(621.1737592,0.7173338932);(621.1786453,0.8737518487);(632.1708207,2.491368238);(633.1737701,1.068692816);(633.1786453,1.607427752);(634.1815958,0.689760453);(635.1579102,5.993634804);(636.1608486,2.505274357);(637.1614196,0.8521279236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.760527787);(108.020578,0.8982411142);(109.0284026,1.157242467);(110.0362272,0.9170930167);(121.0284026,0.8294806575);(122.0362272,1.429508947);(123.0440518,1.547205486);(138.0311413,0.6870498862);(179.0522772,3.825504797);(181.0679264,1.029044333);(182.075751,0.8154953899);(193.0679264,0.9545754457);(194.075751,0.7151369851);(195.0835756,1.193844619);(303.086305,0.6905448645);(426.0945211,0.9597308766);(482.1391308,0.9461611717);(498.1340449,1.183362534);(511.1418695,0.7544922579);(577.1340356,0.8501202413);(578.1418602,1.109595021);(606.1551715,0.7340119453);(620.1708207,1.858359891);(621.1737592,0.7763563738);(621.1786453,1.129986264);(622.1864699,0.806067686);(632.1708207,2.1215284);(633.1737701,0.9100469875);(633.1786453,1.404466243);(635.1579102,2.911156054);(636.1608486,1.216831664)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.891706454);(108.020578,0.9294819386);(109.0284026,1.197491358);(110.0362272,0.9489895103);(121.0284026,0.8583299934);(122.0362272,1.479227265);(123.0440518,1.60101729);(138.0311413,0.7109454801);(179.0522772,3.950484709);(181.0679264,1.064834493);(194.075751,0.7415549676);(195.0835756,1.235366533);(299.0550066,0.6601601083);(303.086305,0.7145620137);(361.1101796,0.7105621265);(426.0945211,0.9931103148);(482.1391308,0.9790686556);(498.1340449,1.224519881);(511.1418695,0.7807334973);(577.1340356,0.8796874219);(578.1418602,1.148186734);(606.1551715,0.7595408795);(620.1708207,1.922993645);(621.1737592,0.8033580471);(621.1786453,1.169287184);(622.1864699,0.8341027187);(632.1708207,2.195315154);(633.1737701,0.9416984202);(633.1786453,1.453313577);(635.1579102,3.017312859);(636.1608486,1.261204057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.175071553);(108.020578,0.9969481621);(109.0284026,1.284410981);(110.0362272,1.017871686);(121.0284026,0.9206316699);(122.0362272,1.586596621);(123.0440518,1.717226746);(138.0311413,0.7625492871);(287.0550066,0.7718175082);(289.0706558,0.8890951901);(482.1391308,1.720152089);(483.1469554,0.8742689784);(497.1262203,0.6849847956);(498.1340449,2.36543915);(499.1368749,0.7989434347);(511.1418695,1.655005217);(512.1496941,1.31881993);(577.1340356,0.9435393223);(578.1418602,1.231527592);(606.1551715,0.7377645886);(619.1629961,0.6787179694);(620.1708207,2.046525997);(621.1737592,0.854965451);(621.1786453,1.029254352);(622.1864699,0.9311541445);(632.1708207,2.416002694);(633.1737701,1.036364148);(633.1786453,1.558801994);(635.1579102,5.812323369);(636.1608486,2.429488143);(637.1614196,0.8263504877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.281167685);(108.020578,1.022202111);(109.0284026,1.316946724);(110.0362272,1.043655654);(121.0284026,0.9439524263);(122.0362272,1.626787106);(123.0440518,1.760726256);(287.0550066,0.7884882991);(289.0706558,0.8781521082);(482.1391308,1.763725702);(483.1469554,0.8964153096);(484.15478,0.6679180161);(497.1262203,0.6986888707);(498.1340449,2.464441939);(499.1368749,0.8323823114);(511.1418695,1.696928578);(512.1496941,1.352227295);(577.1340356,0.9674403582);(578.1418602,1.262723732);(606.1551715,0.6040481432);(620.1708207,1.970410192);(621.1737592,0.8231669868);(621.1786453,1.055326657);(622.1864699,0.9788224037);(632.1708207,2.477203076);(633.1737701,1.062616554);(633.1786453,1.598288406);(634.1815958,0.6858386848);(635.1579102,5.959556819);(636.1608486,2.491030129);(637.1614196,0.8472829833)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.143140946);(73.04679982,6.378892753);(74.05462442,0.8210191418);(75.02606472,3.698239851);(75.06244902,1.248284488);(88.03388932,0.6218906568);(89.04171392,2.447141738);(90.04953852,0.631615886);(91.05736312,1.146961663);(108.020578,1.119333195);(109.0284026,1.442084856);(110.0362272,1.142825284);(123.0440518,3.108106379);(246.0522679,0.6389864276);(287.0550066,0.8634115679);(289.0706558,0.9615953584);(290.0784804,0.6322589663);(482.1391308,1.179048243);(483.1469554,0.6091882613);(498.1340449,1.509610653);(511.1418695,1.227626164);(512.1496941,1.33068267);(548.1312969,0.7472703475);(561.1391215,0.8301743206);(577.1340356,0.7259628463);(620.1708207,1.078820672);(622.1864699,0.6627043633);(632.1708207,1.32567031);(633.1786453,0.8750800108);(635.1579102,2.702331765);(636.1608486,1.129545376)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.866418942);(108.020578,0.9234600234);(109.0284026,1.189733067);(110.0362272,0.9428412096);(121.0284026,0.8527690564);(122.0362272,1.469643667);(123.0440518,1.59064464);(179.0522772,3.926431123);(181.0679264,1.057935657);(182.075751,0.8383911401);(193.0679264,0.9813759908);(194.075751,0.7364555549);(195.0835756,1.227362856);(287.0550066,0.712322363);(289.0706558,0.7933248794);(426.0945211,1.185564957);(482.1391308,0.9727254786);(498.1340449,1.245442461);(511.1418695,0.7573343622);(512.1496941,0.6613578666);(577.1340356,0.8739881147);(578.1418602,1.140747877);(620.1708207,1.672854399);(621.1737592,0.6988588062);(621.1786453,0.9931884699);(622.1864699,0.9352422558);(632.1708207,2.208232247);(633.1737701,0.9472393128);(633.1786453,1.443897868);(635.1579102,2.996827635);(636.1608486,1.252641456)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.981170036);(108.020578,0.9507849855);(109.0284026,1.224936985);(110.0362272,0.9707396564);(121.0284026,0.8780022897);(122.0362272,1.513130073);(123.0440518,1.637711436);(179.0522772,4.035434383);(181.0679264,1.089239722);(194.075751,0.7596217669);(195.0835756,1.263680231);(287.0550066,0.7333998121);(289.0706558,0.8167991736);(426.0945211,1.220645542);(439.1023457,0.6634705518);(482.1391308,1.001508194);(498.1340449,1.282294807);(511.1418695,0.7797437057);(512.1496941,0.6809272883);(577.1340356,0.8998492148);(578.1418602,1.174502334);(620.1708207,1.722353762);(621.1737592,0.7195378718);(621.1786453,1.02257668);(622.1864699,0.9629158514);(632.1708207,2.273573313);(633.1737701,0.9752678985);(633.1786453,1.486622462);(634.1815958,0.6379219109);(635.1579102,3.089867423);(636.1608486,1.291531079)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.620936336);(75.02606472,4.821848052);(91.05736312,1.130280514);(108.020578,1.103053868);(109.0284026,1.421111503);(110.0362272,1.126204294);(121.0284026,1.018614973);(122.0362272,1.755458917);(123.0440518,1.899992073);(138.0311413,0.8437078004);(359.0945304,0.9068867219);(361.1101796,1.008015627);(554.1786546,0.6632240431);(570.1735687,1.010629111);(583.1813933,1.095530129);(584.1892179,1.058950403);(620.1708207,0.6580735573);(632.1708207,0.7080852242);(633.1786453,1.000070139);(649.1735594,1.60983785);(650.176511,0.6913981801);(650.181384,1.757530005);(651.1843368,0.7550931363);(651.1892086,0.8264825312);(678.1946953,0.7254510486);(692.2103445,0.9446993902);(704.2103445,1.214328079);(705.2181691,0.7661812526);(707.197434,8.828204134);(708.2000692,4.444165373);(709.1999945,1.886276685)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.938722802);(75.02606472,5.127930338);(88.03388932,0.6548429868);(90.04953852,0.6675362578);(91.05736312,1.207736108);(108.020578,0.6759563538);(109.0284026,1.043444246);(110.0362272,0.8707208603);(123.0440518,0.6510447958);(359.0945304,0.8989584085);(361.1101796,0.8260760594);(554.1786546,0.7086733022);(570.1735687,1.120205864);(583.1813933,1.170604356);(584.1892179,1.131517903);(620.1708207,0.7031698651);(632.1708207,0.73779655);(633.1786453,1.088045133);(649.1735594,1.720156435);(650.176511,0.7387781497);(650.181384,1.877969602);(651.1843368,0.8068379787);(651.1892086,0.883119529);(678.1946953,0.6189897736);(692.2103445,1.009437525);(704.2103445,1.297543264);(705.2129953,0.6674230459);(705.2181691,0.8186859388);(707.197434,9.446306429);(708.2000692,4.755321388);(709.1999945,2.018343403)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.689013768);(75.02606472,4.359059336);(91.05736312,1.146875904);(109.0284026,0.9908630331);(110.0362272,0.8268435194);(179.0522772,4.699601059);(180.0544211,0.7227027162);(181.0679264,1.282236294);(182.075751,1.016144546);(194.075751,0.9039522929);(195.0835756,1.487584986);(359.0945304,0.8536581219);(361.1101796,0.784448458);(482.1391308,0.6844005902);(498.1340449,1.744665029);(511.1418695,0.6933684385);(620.1708207,0.6677357492);(632.1708207,0.6603685168);(633.1786453,0.7419103282);(649.1735594,1.633474361);(650.176511,0.7015496622);(650.181384,1.783335011);(651.1843368,0.7661798222);(651.1892086,0.8386173948);(678.1946953,0.6624469334);(692.2103445,0.8430948064);(704.2103445,1.200197175);(705.2181691,0.7774307402);(707.197434,6.422046116);(708.2000692,3.232892505);(709.1999945,1.372165355)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.61603009);(75.02606472,4.296134692);(91.05736312,1.129084453);(109.0284026,0.9754918049);(110.0362272,0.814016721);(179.0522772,0.8968440504);(180.0601018,0.9798243389);(181.0679264,1.262345001);(182.075751,1.000381126);(193.0679264,1.170992836);(194.075751,0.8889595641);(195.0835756,1.464508125);(359.0945304,0.8404153493);(361.1101796,0.7722793329);(482.1391308,0.6737835046);(498.1340449,1.717600094);(511.1418695,0.6826122349);(620.1708207,0.6573771848);(633.1786453,0.7304010958);(649.1735594,1.608134322);(650.176511,0.6906665435);(650.181384,1.755670189);(651.1843368,0.7542940978);(651.1892086,0.8256079485);(678.1946953,0.6521704142);(692.2103445,0.8300159022);(704.2103445,1.181578552);(705.2181691,0.7653704807);(707.197434,8.818670894);(708.2000692,4.439366289);(709.1999945,1.884239767)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.368366551);(73.04679982,7.640649805);(74.05462442,0.9901639535);(75.02606472,10.79308883);(75.06244902,1.49422584);(76.02688973,0.8035150074);(88.03388932,0.7444177172);(89.04171392,2.929286116);(90.04953852,0.7662304426);(91.05736312,1.37294004);(108.020578,0.7684191417);(109.0284026,1.186175006);(110.0362272,0.9898251157);(123.0440518,0.740099979);(359.0945304,0.7582128907);(361.1101796,0.9390734371);(482.1391308,0.6861190083);(498.1340449,0.9985195387);(584.1892179,1.126553152);(620.1708207,1.598710275);(621.1786453,0.6970502231);(632.1708207,1.230895978);(633.1786453,1.776300979);(634.1815958,0.7622253421);(649.1735594,1.598729469);(650.176511,0.6866273178);(650.181384,1.161204012);(651.1892086,0.8746350694);(707.197434,7.657922053);(708.2000692,3.855039089);(709.1999945,1.63622857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.571187341);(75.02606472,4.7736752);(90.04953852,0.6146630137);(91.05736312,1.118152198);(108.020578,1.091217704);(109.0284026,1.405862465);(110.0362272,1.114119717);(121.0284026,1.007684868);(122.0362272,1.736622211);(123.0440518,1.879604474);(138.0311413,0.8346545122);(433.1497034,0.6835053014);(554.1786546,1.028331789);(570.1735687,1.286254553);(583.1813933,1.083774697);(584.1892179,1.047587484);(632.1708207,0.6830704394);(633.1786453,1.007339309);(649.1735594,1.592563711);(650.176511,0.6839792289);(650.181384,1.738671076);(651.1843368,0.7469907153);(651.1892086,0.8176140763);(678.1946953,0.7950505329);(692.2103445,0.934562426);(704.2103445,1.294125522);(705.2129953,0.665665047);(705.2181691,0.7579598522);(707.197434,8.731551317);(708.2000692,4.395509826);(709.1999945,1.865625378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.887331512);(75.02606472,5.078621832);(88.03388932,0.6480524978);(90.04953852,0.6601167858);(91.05736312,1.195212314);(108.020578,0.6689469267);(109.0284026,1.0326241);(110.0362272,0.8616917945);(123.0440518,0.6442936927);(433.1497034,0.7306106935);(554.1786546,0.7013246119);(570.1735687,1.374899842);(583.1813933,1.158465605);(584.1892179,1.119784465);(620.1708207,0.6958782435);(632.1708207,0.7487629561);(633.1786453,1.057521677);(649.1735594,1.702319024);(650.176511,0.7311172829);(650.181384,1.858495725);(651.1843368,0.7984713556);(651.1892086,0.8739618934);(678.1946953,0.8853168644);(692.2103445,1.214278362);(693.2181691,0.6891145864);(694.2259937,0.6726839231);(704.2103445,1.227379728);(705.2181691,0.8101964566);(707.197434,9.3462674);(708.2000692,4.704961204);(709.1999945,1.996968582)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.437010228);(75.02606472,4.141218375);(91.05736312,1.085437357);(108.020578,1.05929091);(109.0284026,1.364729811);(110.0362272,1.081522858);(121.0284026,0.978202074);(122.0362272,1.685812205);(123.0440518,1.8246111);(138.0311413,0.8102342321);(181.0679264,0.833895605);(182.075751,0.6958566574);(433.1497034,0.6635073373);(554.1786546,0.9982449084);(570.1735687,1.248621381);(583.1813933,0.7914138436);(620.1708207,0.6319649091);(633.1786453,0.7021659296);(649.1735594,1.545968562);(650.176511,0.6639673987);(650.181384,1.687801124);(651.1843368,0.7251352982);(651.1892086,0.7936923644);(678.1946953,0.7692926897);(692.2103445,1.040198939);(693.2181691,0.6982422499);(704.2103445,1.114650337);(705.2181691,0.7357835006);(707.197434,8.471021646);(708.2000692,4.264357791);(709.1999945,1.809959351)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.304816139);(75.02606472,4.514541583);(91.05736312,1.05320057);(108.020578,1.027830657);(109.0284026,1.32419822);(110.0362272,1.049402329);(121.0284026,0.9491501062);(122.0362272,1.635744675);(123.0440518,1.770421333);(138.0311413,0.7861708004);(181.0679264,0.8091294458);(182.075751,0.6751901655);(433.1497034,0.6438015993);(554.1786546,0.9685976814);(570.1735687,1.211538135);(583.1813933,0.7679093651);(620.1708207,0.6131959607);(633.1786453,0.6813120564);(649.1735594,1.500054297);(650.176511,0.6442479972);(650.181384,1.637674524);(651.1843368,0.7035992497);(651.1892086,0.7701202154);(678.1946953,0.7464451952);(692.2103445,1.009305705);(693.2181691,0.6775049075);(704.2103445,1.081545944);(705.2181691,0.7139312073);(707.197434,8.214559687);(708.2000692,4.135253463);(709.1999945,1.755162452)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.476546261);(108.020578,0.8751828302);(109.0284026,1.127535493);(110.0362272,0.8935507952);(121.0284026,0.8081874877);(122.0362272,1.39281276);(123.0440518,1.507487972);(138.0311413,0.6694129832);(433.1497034,0.8022880463);(554.1786546,1.004070387);(569.1657441,0.6141081419);(570.1735687,2.087682635);(571.1760599,0.8834511969);(583.1813933,1.174737128);(584.1892179,0.9263643631);(606.1551715,0.6460855375);(649.1735594,1.4592416);(650.176511,0.6267196329);(650.181384,1.756132455);(651.1843368,0.7544927024);(651.1892086,0.7245821774);(692.2103445,1.298921159);(693.2129796,0.6535917844);(693.2181691,0.6609673958);(704.2103445,1.790068249);(705.2129953,0.9207652925);(705.2181691,1.215804044);(706.2208209,0.6255608813);(707.197434,9.066776807);(708.2000692,4.564264138);(709.1999945,1.937251273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.790960585);(108.020578,0.8633426756);(109.0284026,1.112281315);(110.0362272,0.8814621445);(121.0284026,0.7972536983);(122.0362272,1.373969705);(123.0440518,1.487093502);(138.0311413,0.6603566433);(180.0601018,0.7677052723);(181.0679264,0.9890639314);(182.075751,0.7838117859);(195.0835756,1.321982119);(498.1340449,1.067714777);(511.1418695,0.7251787458);(570.1735687,1.017650688);(583.1813933,0.6450176609);(649.1735594,1.39962784);(650.181384,1.68760026);(651.1843368,0.725049);(651.1892086,0.708511204);(678.1946953,0.6552792348);(692.2103445,1.638165681);(693.2129796,0.8242930093);(693.2181691,1.07913847);(694.2259937,0.91570391);(704.2103445,1.816923367);(705.2129953,0.9345788783);(705.2181691,1.199355701);(707.197434,8.944114393);(708.2000692,4.50251522);(709.1999945,1.91104263)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.708378135);(108.020578,0.8445355811);(109.0284026,1.08805133);(110.0362272,0.8622603347);(121.0284026,0.7798862889);(122.0362272,1.344039089);(123.0440518,1.454698592);(138.0311413,0.6459714053);(180.0601018,0.7509815472);(181.0679264,0.9675181195);(182.075751,0.7667371958);(193.0679264,0.6933027609);(195.0835756,1.293184003);(498.1340449,1.044455632);(511.1418695,0.7093814204);(570.1735687,0.9954821414);(649.1735594,1.369138286);(650.181384,1.650837502);(651.1843368,0.709254501);(651.1892086,0.693076965);(678.1946953,0.6410046034);(692.2103445,1.602479808);(693.2129796,0.8063365744);(693.2181691,1.055630471);(694.2259937,0.8957561761);(704.2103445,1.77734343);(705.2129953,0.9142199712);(705.2181691,1.173228884);(707.197434,8.749275415);(708.2000692,4.404432232);(709.1999945,1.869412394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.314581594);(108.020578,0.9825906478);(109.0284026,1.265913581);(110.0362272,1.003212842);(121.0284026,0.907373225);(122.0362272,1.563747305);(123.0440518,1.692496164);(138.0311413,0.7515674601);(554.1786546,1.181588245);(569.1657441,0.6873809264);(570.1735687,2.245476981);(571.1760599,0.9502255245);(583.1813933,1.468219605);(584.1892179,1.06045096);(649.1735594,1.592949433);(650.176511,0.6841448899);(650.181384,1.920697631);(651.1843368,0.8251953561);(651.1892086,0.8063733006);(678.1946953,0.8084103674);(692.2103445,1.864434972);(693.2129796,0.9381473021);(693.2181691,1.031220293);(694.2259937,1.074158193);(704.2103445,2.067883309);(705.2129953,1.063666249);(705.2181691,1.365014991);(706.2208209,0.7023335586);(707.197434,10.1795074);(708.2000692,5.124418695);(709.1999945,2.17500266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.110274197);(108.020578,0.9360622573);(109.0284026,1.205969064);(110.0362272,0.9557079338);(121.0284026,0.8644065879);(122.0362272,1.489699536);(123.0440518,1.61235178);(138.0311413,0.7159786578);(359.0945304,1.05283053);(360.102355,0.6753291871);(361.1101796,0.7155925902);(554.1786546,1.125636766);(570.1735687,2.139147423);(571.1760599,0.9052297122);(583.1813933,1.398695338);(584.1892179,1.010235668);(649.1735594,1.517518862);(650.181384,1.829747275);(651.1843368,0.7861200688);(651.1892086,0.7681892898);(692.2103445,1.776148809);(693.2129796,0.8937234272);(693.2181691,0.9823891544);(694.2259937,0.9753803987);(704.2103445,1.726536654);(705.2129953,0.8880862659);(705.2181691,1.300377748);(706.2208209,0.669076118);(707.197434,9.697479511);(708.2000692,4.881763267);(709.1999945,2.072010256)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.774943378);(108.020578,0.8596949621);(109.0284026,1.10758181);(110.0362272,0.8777378743);(121.0284026,0.7938852176);(122.0362272,1.368164539);(123.0440518,1.480810375);(138.0311413,0.657566567);(180.0601018,0.7644616369);(181.0679264,0.9848850323);(182.075751,0.7805000987);(195.0835756,1.316396606);(359.0945304,0.9669368632);(361.1101796,0.6572119962);(498.1340449,1.132580989);(511.1418695,0.7221147894);(570.1735687,0.9512771444);(649.1735594,1.393714265);(650.181384,1.680469971);(651.1843368,0.7219855918);(651.1892086,0.7055176697);(692.2103445,1.631244259);(693.2129796,0.8208102847);(693.2181691,1.074578997);(694.2259937,0.9118349648);(704.2103445,1.809246675);(705.2129953,0.9306301843);(705.2181691,1.194288297);(707.197434,8.90632457);(708.2000692,4.48349162);(709.1999945,1.902968274)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.708378135);(108.020578,0.8445355811);(109.0284026,1.08805133);(110.0362272,0.8622603347);(121.0284026,0.7798862889);(122.0362272,1.344039089);(123.0440518,1.454698592);(138.0311413,0.6459714053);(180.0601018,0.7509815472);(181.0679264,0.9675181195);(182.075751,0.7667371958);(193.0679264,0.6933027609);(195.0835756,1.293184003);(359.0945304,0.9498864385);(498.1340449,1.112609688);(511.1418695,0.7093814204);(570.1735687,0.9345028544);(649.1735594,1.369138286);(650.181384,1.650837502);(651.1843368,0.709254501);(651.1892086,0.693076965);(692.2103445,1.602479808);(693.2129796,0.8063365744);(693.2181691,1.055630471);(694.2259937,0.8957561761);(704.2103445,1.77734343);(705.2129953,0.9142199712);(705.2181691,1.173228884);(707.197434,8.749275415);(708.2000692,4.404432232);(709.1999945,1.869412394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.282974609);(75.02606472,4.493202783);(89.04171392,2.235729186);(91.05736312,1.047873781);(108.020578,1.022632181);(109.0284026,1.317500802);(110.0362272,1.04409475);(121.0284026,0.9443495744);(122.0362272,1.627471543);(123.0440518,1.761467044);(138.0311413,0.7821945717);(359.0945304,1.150199544);(360.102355,0.7377857126);(361.1101796,0.7817727994);(362.1180042,0.6848222495);(570.1735687,1.131571853);(583.1813933,1.015656984);(584.1892179,0.9817442203);(632.1708207,0.6564599953);(633.1786453,0.9271568113);(649.1735594,1.492467448);(650.176511,0.6409895737);(650.181384,1.629391632);(651.1843368,0.7000406444);(651.1892086,0.7662251661);(692.2103445,1.064589482);(704.2103445,1.076075792);(705.2181691,0.710320346);(707.197434,8.172207161);(708.2000692,4.113932974);(709.1999945,1.746113207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.091475118);(108.020578,0.931781008);(109.0284026,1.200453347);(110.0362272,0.9513368315);(121.0284026,0.8604530687);(122.0362272,1.482886127);(123.0440518,1.604977399);(138.0311413,0.7127040004);(359.0945304,1.091287262);(361.1101796,1.007192683);(362.1180042,0.7023057558);(554.1786546,1.12240206);(570.1735687,2.222693319);(571.1760599,0.940584091);(583.1813933,1.392298153);(584.1892179,1.005615173);(649.1735594,1.510578217);(650.181384,1.821378597);(651.1843368,0.7825246071);(651.1892086,0.7646758378);(678.1946953,0.7382699869);(692.2103445,1.382922544);(693.2129796,0.6958596429);(693.2181691,0.703712236);(694.2259937,0.6707437541);(704.2103445,1.885097515);(705.2129953,0.969645915);(705.2181691,1.294430236);(707.197434,9.653126342);(708.2000692,4.859435643);(709.1999945,2.062533544)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.086835017);(108.020578,0.9307242845);(109.0284026,1.199091925);(110.0362272,0.9502579299);(121.0284026,0.8594772375);(122.0362272,1.481204401);(123.0440518,1.60315721);(318.0917917,0.7172750118);(361.1101796,0.711511864);(554.1786546,1.436696329);(555.1864792,0.7302036332);(570.1735687,2.007675407);(571.1760599,0.8495942878);(583.1813933,1.374277306);(584.1892179,1.095115458);(649.1735594,1.508865085);(650.176511,0.6480320819);(650.181384,1.819312989);(651.1843368,0.7816371539);(651.1892086,0.7638086266);(692.2103445,1.594218903);(693.2129796,0.8021798481);(693.2181691,0.8538417912);(694.2259937,0.7065255922);(704.2103445,2.003978889);(705.2129953,1.030795451);(705.2181691,1.292962236);(706.2208209,0.6652606559);(707.197434,9.642178829);(708.2000692,4.853924606);(709.1999945,2.060194445)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.80199374);(108.020578,0.8658553352);(109.0284026,1.115518482);(110.0362272,0.8840275388);(121.0284026,0.7995740135);(122.0362272,1.377968486);(123.0440518,1.491421516);(179.0522772,0.7155440977);(180.0601018,0.9963433048);(181.0679264,0.9919424882);(182.075751,0.78609298);(194.075751,0.6878483472);(195.0835756,1.150800956);(359.0945304,0.9738657068);(361.1101796,0.6619214238);(498.1340449,0.9871026828);(554.1786546,0.815956855);(570.1735687,1.044820156);(649.1735594,1.403701296);(650.181384,1.692511826);(651.1843368,0.7271591718);(651.1892086,0.7105732444);(692.2103445,1.285077559);(693.2181691,0.8274945343);(694.2259937,0.7095512063);(704.2103445,1.839582395);(705.2129953,0.9462341023);(705.2181691,1.202846288);(707.197434,8.97014521);(708.2000692,4.515619273);(709.1999945,1.9166045)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.744876767);(108.020578,0.8528476767);(109.0284026,1.098760159);(110.0362272,0.870746881);(121.0284026,0.7875620926);(122.0362272,1.357267402);(123.0440518,1.469016039);(179.0522772,0.7053999582);(180.0601018,0.9813753385);(181.0679264,0.9770406349);(182.075751,0.7742835834);(193.0679264,0.9063351011);(194.075751,0.6769161589);(195.0835756,1.133512587);(359.0945304,0.9592354192);(498.1340449,0.9722735375);(554.1786546,0.8036988164);(570.1735687,1.029123926);(649.1735594,1.382613631);(650.181384,1.667085389);(651.1843368,0.7162351319);(651.1892086,0.6998983732);(692.2103445,1.265771967);(693.2181691,0.8150631663);(694.2259937,0.6988916892);(704.2103445,1.811946532);(705.2129953,0.9320189215);(705.2181691,1.184776048);(707.197434,8.835387611);(708.2000692,4.447781574);(709.1999945,1.887811541)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.70672529);(75.02606472,4.90475507);(90.04953852,0.6341100337);(91.05736312,1.151193252);(108.020578,0.6443099516);(109.0284026,0.9945930796);(110.0362272,0.8299561239);(359.0945304,1.263608249);(360.102355,0.8105307618);(361.1101796,0.8588549382);(362.1180042,0.7523451458);(371.0945304,0.7866675899);(375.1258288,0.7321935604);(570.1735687,1.355672921);(583.1813933,1.115799906);(584.1892179,1.078543373);(620.1708207,0.6702494017);(632.1708207,0.7032549612);(633.1786453,1.037105877);(649.1735594,1.63962348);(650.176511,0.7041906052);(650.181384,1.790048273);(651.1843368,0.7690640617);(651.1892086,0.8417743213);(692.2103445,0.7052327594);(704.2103445,1.236795886);(705.2129953,0.6361761495);(705.2181691,0.7803573332);(707.197434,8.994946254);(708.2000692,4.528104252);(709.1999945,1.921903611)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.787998035);(108.020578,0.8626679928);(109.0284026,1.111412092);(110.0362272,0.8807733018);(121.0284026,0.7966306625);(122.0362272,1.372895979);(123.0440518,1.485931372);(179.0522772,0.7130599393);(180.0601018,0.9589726341);(181.0679264,0.9882910003);(182.075751,0.7831992547);(194.075751,0.6851680669);(195.0835756,1.146564686);(299.0550066,0.6789017771);(498.1340449,0.8184835644);(554.1786546,0.8129531963);(570.1735687,1.016855417);(649.1735594,1.398534062);(650.181384,1.686281438);(651.1843368,0.7244823906);(651.1892086,0.7079575185);(692.2103445,1.47764665);(693.2129796,0.7435229648);(693.2181691,0.9643399229);(694.2259937,0.8019219886);(704.2103445,1.703333391);(705.2129953,0.8761511016);(705.2181691,1.198418431);(707.197434,8.93712477);(708.2000692,4.498996606);(709.1999945,1.909549193)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.699003151);(108.020578,0.8424005489);(109.0284026,1.085300677);(110.0362272,0.8600804933);(121.0284026,0.7779146936);(122.0362272,1.340641285);(123.0440518,1.451021034);(179.0522772,0.6972407482);(180.0601018,0.9364426176);(181.0679264,0.9650721807);(182.075751,0.7647988421);(193.0679264,0.8952327684);(194.075751,0.6681477408);(195.0835756,1.119627399);(498.1340449,0.7992541854);(554.1786546,0.7938537473);(570.1735687,0.9929655079);(649.1735594,1.365677029);(650.181384,1.646664094);(651.1843368,0.7074614667);(651.1892086,0.6913248284);(692.2103445,1.442930953);(693.2129796,0.7260547034);(693.2181691,0.9416838078);(694.2259937,0.7830817057);(704.2103445,1.66331543);(705.2129953,0.8555668866);(705.2181691,1.170262897);(707.197434,8.727156767);(708.2000692,4.393297586);(709.1999945,1.864686417)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.680777334);(108.020578,0.8382498526);(109.0284026,1.079953157);(110.0362272,0.855842684);(121.0284026,0.7740817336);(122.0362272,1.334035645);(123.0440518,1.443871528);(179.0522772,0.6939960947);(180.0601018,0.7453921248);(181.0679264,0.9603170538);(182.075751,0.7610305069);(193.0679264,0.890821756);(195.0835756,1.114110744);(359.0945304,0.9817450441);(361.1101796,0.9060917865);(498.1340449,0.795316081);(554.1786546,0.7899422521);(570.1735687,0.9880729444);(649.1735594,1.358948032);(650.181384,1.638550611);(651.1843368,0.7039756456);(692.2103445,1.435821309);(693.2129796,0.7224772692);(693.2181691,0.9370439207);(694.2259937,0.838605762);(704.2103445,1.655119902);(705.2129953,0.8513513169);(705.2181691,1.164496749);(707.197434,8.68415611);(708.2000692,4.371650825);(709.1999945,1.855498689)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.667769581);(108.020578,0.8352875037);(109.0284026,1.076136636);(110.0362272,0.8528181625);(121.0284026,0.7713461528);(122.0362272,1.329321204);(123.0440518,1.438768931);(179.0522772,0.6916793566);(180.0601018,0.7427579321);(181.0679264,0.9569233232);(182.075751,0.7583410487);(193.0679264,0.8876736196);(195.0835756,1.110173511);(359.0945304,0.9394847176);(498.1340449,0.7925054586);(554.1786546,0.7871506207);(570.1735687,0.9845811253);(649.1735594,1.354145552);(650.181384,1.632760024);(651.1843368,0.7014878175);(651.1892086,0.6854874334);(692.2103445,1.430747161);(693.2129796,0.719924057);(693.2181691,0.9337324366);(694.2259937,0.7928870004);(704.2103445,1.64927076);(705.2129953,0.8483426678);(705.2181691,1.160381454);(707.197434,8.653466572);(708.2000692,4.356201546);(709.1999945,1.848941415)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.08397145);(179.0522772,4.893034313);(180.0544211,0.7524488024);(180.0601018,0.8270427359);(181.0679264,1.065510645);(182.075751,0.8443941539);(193.0679264,0.7635221056);(194.075751,1.393446638);(195.0835756,2.660311709);(359.0945304,1.046093185);(360.102355,0.6710075746);(361.1101796,0.7110133214);(482.1391308,1.238360332);(498.1340449,2.314671919);(499.1368749,0.7817964511);(511.1418695,1.338931182);(512.1496941,1.127542078);(649.1735594,1.507807852);(650.181384,1.818038232);(651.1843368,0.7810894758);(651.1892086,0.7632734406);(692.2103445,1.613902689);(693.2129796,0.812084345);(693.2181691,1.075310926);(694.2259937,0.7977978505);(704.2103445,1.9760164);(705.2129953,1.016412262);(705.2181691,1.292056282);(707.197434,7.320579103);(708.2000692,3.685218836);(709.1999945,1.564150248)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.334898641);(179.0522772,0.8094100642);(180.0601018,0.8778578587);(181.0679264,1.130977702);(182.075751,0.8962753817);(193.0679264,1.049132199);(194.075751,0.7906172006);(195.0835756,1.312102502);(359.0945304,0.6776432734);(361.1101796,0.75469937);(482.1391308,1.314447612);(498.1340449,2.456889887);(499.1368749,0.8298315537);(511.1418695,1.421197732);(512.1496941,1.196820468);(649.1735594,1.600450515);(650.176511,0.6873664779);(650.181384,1.929742055);(651.1843368,0.8290811403);(651.1892086,0.8101704532);(692.2103445,1.465199931);(693.2129796,0.7372600184);(693.2181691,1.141380132);(694.2259937,0.8468161102);(704.2103445,2.097426711);(705.2129953,1.078862619);(705.2181691,1.371442747);(706.2208209,0.7056407957);(707.197434,10.22744195);(708.2000692,5.148549206);(709.1999945,2.185244587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.26173314);(75.02606472,4.472436923);(91.05736312,1.042693193);(109.0284026,0.9008525998);(110.0362272,0.7517326908);(179.0522772,0.8326748769);(180.0601018,0.9048536324);(181.0679264,1.165757385);(182.075751,0.9238375288);(193.0679264,1.08139498);(194.075751,0.8165382355);(195.0835756,1.352452112);(359.0945304,1.144513068);(360.102355,0.7341381707);(361.1101796,0.7779077895);(362.1180042,0.6814365538);(371.0945304,0.6430498228);(375.1258288,0.6960361139);(498.1340449,1.341410731);(633.1786453,0.674514868);(649.1735594,1.485088832);(650.181384,1.621336075);(651.1843368,0.6965797105);(651.1892086,0.7624370222);(692.2103445,0.9992362498);(693.2181691,0.6707457015);(704.2103445,1.064599781);(705.2181691,0.7068085902);(707.197434,8.131023929);(708.2000692,4.093201114);(709.1999945,1.737313799)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.00806442);(108.020578,0.8220675704);(109.0284026,1.059104831);(110.0362272,0.8393207749);(121.0284026,0.7591382069);(122.0362272,1.308282295);(123.0440518,1.415997814);(138.0311413,0.6287859927);(253.1074502,0.6413411553);(266.1152748,1.336912019);(267.1230994,1.121118666);(303.086305,0.6319845864);(426.0945211,1.170387736);(439.1023457,0.6569556159);(440.1101703,0.640074001);(554.1786546,0.7746925405);(570.1735687,0.9689983508);(621.1786453,0.7042328597);(649.1735594,1.370679538);(650.181384,1.649551946);(651.1843368,0.7087021835);(651.1892086,0.6806069425);(692.2103445,1.408103003);(693.2129796,0.7085299586);(693.2181691,0.7541606666);(704.2103445,1.516277129);(705.2129953,0.7799341479);(705.2181691,1.142016322);(707.197434,8.516509835);(708.2000692,4.28725679);(709.1999945,1.819678577)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.733072758);(108.020578,0.850159465);(109.0284026,1.095296821);(110.0362272,0.8680022502);(121.0284026,0.7850796638);(122.0362272,1.352989239);(123.0440518,1.464385639);(179.0522772,0.703301481);(180.0601018,0.7559824412);(181.0679264,0.9739609618);(182.075751,0.771843009);(195.0835756,1.129939708);(359.0945304,0.9956933948);(361.1101796,0.9189652774);(498.1340449,0.8066157026);(554.1786546,0.8011655239);(570.1735687,1.0021112);(649.1735594,1.378255575);(650.181384,1.661830666);(651.1843368,0.7139775287);(651.1892086,0.6976922641);(692.2103445,1.456221044);(693.2129796,0.7327420181);(693.2181691,0.9503571707);(694.2259937,0.850520431);(704.2103445,1.678635369);(705.2129953,0.8634470711);(705.2181691,1.181041584);(707.197434,8.807538098);(708.2000692,4.43376198);(709.1999945,1.88186108)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.738664029);(108.020578,0.8514328053);(109.0284026,1.096937319);(110.0362272,0.8693023149);(121.0284026,0.7862555299);(122.0362272,1.355015701);(123.0440518,1.466578947);(179.0522772,0.7042955662);(180.0601018,0.7571147264);(181.0679264,0.9754197279);(182.075751,0.7729990496);(194.075751,0.6757280219);(195.0835756,1.131632094);(359.0945304,0.9576440509);(498.1340449,0.8078238246);(554.1786546,0.8023654828);(570.1735687,1.003612129);(649.1735594,1.38031988);(650.181384,1.6643197);(651.1843368,0.7150469003);(651.1892086,0.6987372443);(692.2103445,1.458402124);(693.2129796,0.7338394945);(693.2181691,0.9517805838);(694.2259937,0.8082127413);(704.2103445,1.681149573);(705.2129953,0.8647403132);(705.2181691,1.182810508);(707.197434,8.820729733);(708.2000692,4.44040272);(709.1999945,1.884679668)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.467694187);(179.0522772,4.591778561);(180.0544211,0.7061218168);(180.0601018,0.9047502092);(181.0679264,1.165624141);(182.075751,0.9237319357);(194.075751,0.8164387697);(195.0835756,1.352297529);(359.0945304,0.6984022383);(361.1101796,0.7778188759);(482.1391308,1.354714479);(498.1340449,2.5321544);(499.1368749,0.8552526634);(511.1418695,1.464734789);(512.1496941,1.233483938);(649.1735594,1.649478812);(650.176511,0.708423304);(650.181384,1.98885789);(651.1843368,0.8544792619);(651.1892086,0.8349892636);(692.2103445,1.765542132);(693.2129796,0.8883863543);(693.2181691,1.17634524);(694.2259937,0.872757526);(704.2103445,2.161679407);(705.2129953,1.111912561);(705.2181691,1.413455606);(706.2208209,0.7272574383);(707.197434,8.022664275);(708.2000692,4.038652282);(709.1999945,1.714161152)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.953938488);(179.0522772,4.746412348);(180.0544211,0.729901337);(180.0601018,0.8007098347);(181.0679264,1.031584966);(182.075751,0.8175087865);(193.0679264,0.7392116906);(194.075751,1.346415363);(195.0835756,2.575607833);(210.0706651,0.8254665507);(359.0945304,1.012785755);(361.1101796,0.6883747771);(482.1391308,1.198931148);(498.1340449,2.04062296);(499.1368749,0.6892345197);(511.1418695,1.314183939);(512.1496941,0.9930496363);(649.1735594,1.459799505);(650.181384,1.760152201);(651.1843368,0.7562197186);(651.1892086,0.738970943);(692.2103445,1.768459039);(693.2129796,0.8898540848);(693.2181691,1.187092941);(694.2259937,0.871539747);(704.2103445,1.88958759);(705.2129953,0.9719554948);(705.2181691,1.250917428);(707.197434,7.083154194);(708.2000692,3.565697862);(709.1999945,1.513420896)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.406344962);(75.02606472,4.114600014);(91.05736312,1.077959823);(109.0284026,0.9313218074);(110.0362272,0.7771582703);(179.0522772,4.4360439);(180.0544211,0.6821730049);(180.0601018,0.9354581654);(181.0679264,1.20518637);(182.075751,0.9550841471);(194.075751,0.8460253388);(195.0835756,1.398195604);(359.0945304,1.183223514);(360.102355,0.7589686571);(361.1101796,0.9708700495);(362.1180042,0.7044845328);(371.0945304,0.6647994614);(375.1258288,0.7195778884);(498.1340449,1.386780774);(633.1786453,0.6973287373);(649.1735594,1.535318448);(650.181384,1.676173932);(651.1843368,0.7201398709);(651.1892086,0.7882246503);(692.2103445,1.033033051);(693.2181691,0.6934320877);(704.2103445,1.100607349);(705.2181691,0.7307147182);(707.197434,6.01540149);(708.2000692,3.028185416);(709.1999945,1.285279702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.445903831);(108.020578,0.8691921115);(109.0284026,1.119817394);(110.0362272,0.8874343459);(121.0284026,0.8026553592);(122.0362272,1.38327881);(123.0440518,1.497169058);(246.0522679,0.6454421858);(287.0550066,0.7172189353);(289.0706558,0.9371751523);(554.1786546,1.452104919);(555.1864792,0.7873406488);(570.1735687,1.967506216);(571.1760599,0.8325957655);(583.1813933,1.15134108);(584.1892179,1.004671591);(649.1735594,1.449252938);(650.176511,0.622429671);(650.181384,1.744111543);(651.1843368,0.7493281204);(651.1892086,0.7196223361);(692.2103445,1.488821682);(693.2129796,0.7491460228);(693.2181691,0.7973924843);(704.2103445,1.777815043);(705.2129953,0.9144625571);(705.2181691,1.207481738);(706.2208209,0.6212788512);(707.197434,9.004713765);(708.2000692,4.53302127);(709.1999945,1.923990584)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.827818415);(108.020578,0.8717365739);(109.0284026,1.123095533);(110.0362272,0.8900322104);(121.0284026,0.8050050427);(122.0362272,1.387328204);(123.0440518,1.501551853);(179.0522772,0.7201252486);(180.0601018,0.7751693305);(181.0679264,0.9986801617);(182.075751,0.7914324406);(194.075751,0.6927965162);(195.0835756,1.15861766);(289.0706558,0.7774293833);(498.1340449,0.9938074824);(554.1786546,0.8214991631);(570.1735687,1.051916995);(649.1735594,1.413235801);(650.181384,1.704008049);(651.1843368,0.7320983302);(651.1892086,0.7153997445);(692.2103445,1.564154064);(693.2129796,0.7870518076);(693.2181691,0.9482683618);(694.2259937,0.8286256652);(704.2103445,1.852077581);(705.2129953,0.952661306);(705.2181691,1.211016505);(707.197434,9.031074054);(708.2000692,4.546291181);(709.1999945,1.929622851)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.771957275);(108.020578,0.8590149153);(109.0284026,1.106705676);(110.0362272,0.8770435549);(121.0284026,0.7932572284);(122.0362272,1.367082276);(123.0440518,1.479639006);(179.0522772,0.7102115832);(180.0601018,0.7638569227);(181.0679264,0.984105956);(182.075751,0.7798826976);(193.0679264,0.9128891259);(195.0835756,1.141709412);(289.0706558,0.7660839935);(498.1340449,0.979304386);(554.1786546,0.8095106424);(570.1735687,1.03656588);(649.1735594,1.392611791);(650.181384,1.679140664);(651.1843368,0.7214144776);(651.1892086,0.7049595821);(692.2103445,1.433489729);(693.2129796,0.7213040634);(693.2181691,0.934429839);(694.2259937,0.8165331442);(704.2103445,1.825049348);(705.2129953,0.9387586749);(705.2181691,1.193343576);(707.197434,8.899279375);(708.2000692,4.479945032);(709.1999945,1.901462964)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.445083372);(75.02606472,0.6050703203);(89.04171392,2.320074362);(90.04953852,0.5966242103);(91.05736312,1.087405894);(108.020578,0.6086088826);(109.0284026,0.9394829015);(110.0362272,0.7839684424);(246.0522679,0.605807177);(287.0550066,0.8215693201);(289.0706558,0.9464067905);(554.1786546,1.000055314);(570.1735687,1.280555391);(583.1813933,1.035226678);(584.1892179,1.122130122);(620.1708207,0.6331110337);(632.1708207,0.6812256218);(633.1786453,0.9621347527);(649.1735594,1.548772313);(650.176511,0.6651715627);(650.181384,1.690862102);(651.1843368,0.7264503956);(651.1892086,0.7951317962);(692.2103445,0.9088643676);(704.2103445,1.258540405);(705.2129953,0.6473609736);(705.2181691,0.7371179095);(707.197434,10.99401437);(708.2000692,5.534445877);(709.1999945,2.349034148);(710.201239,0.6786179176)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.343862621);(75.02606472,4.552654828);(91.05736312,1.062722992);(108.020578,1.037123699);(109.0284026,1.336170844);(110.0362272,1.05889041);(121.0284026,0.9577317649);(122.0362272,1.650534119);(123.0440518,1.786428444);(246.0522679,0.5920560295);(287.0550066,0.7999982513);(289.0706558,0.8909709272);(554.1786546,0.9773551737);(570.1735687,1.251488211);(583.1813933,1.011728187);(584.1892179,1.096659019);(620.1708207,0.618740119);(632.1708207,0.6492091709);(633.1786453,0.9574033365);(649.1735594,1.513616908);(650.176511,0.6500729098);(650.181384,1.652481417);(651.1843368,0.7099607815);(651.1892086,0.7770831909);(692.2103445,0.8882341597);(704.2103445,1.229972941);(705.2129953,0.6326666012);(705.2181691,0.7203861547);(707.197434,8.290288868);(708.2000692,4.17337594);(709.1999945,1.771343114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.848837171);(108.020578,0.876523326);(109.0284026,1.129262511);(110.0362272,0.8949194248);(121.0284026,0.8094253684);(122.0362272,1.394946097);(123.0440518,1.509796954);(179.0522772,0.7238513882);(180.0601018,0.7794258267);(181.0679264,1.004163968);(182.075751,0.7957782384);(194.075751,0.6968262821);(195.0835756,1.164979691);(289.0706558,0.7530025602);(498.1340449,0.9992645324);(554.1786546,0.8260100589);(570.1735687,1.057693128);(649.1735594,1.420995954);(650.181384,1.713364848);(651.1843368,0.7361183213);(651.1892086,0.7193280427);(692.2103445,1.410946537);(693.2129796,0.7099607693);(693.2181691,0.8376898911);(694.2259937,0.7355213616);(704.2103445,1.862247438);(705.2129953,0.9578924201);(705.2181691,1.217666261);(707.197434,9.080664164);(708.2000692,4.571255109);(709.1999945,1.940218513)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.782284046);(108.020578,0.861366705);(109.0284026,1.109735588);(110.0362272,0.8794447031);(121.0284026,0.7954289884);(122.0362272,1.37082504);(123.0440518,1.483689925);(179.0522772,0.7120454554);(180.0601018,0.7659481913);(181.0679264,0.9868002169);(182.075751,0.7820178412);(193.0679264,0.9153884111);(194.075751,0.6840740761);(195.0835756,1.144835155);(289.0706558,0.7399818293);(498.1340449,0.9819855013);(554.1786546,0.8117269006);(570.1735687,1.039403764);(649.1735594,1.39642445);(650.181384,1.683737774);(651.1843368,0.7233895483);(651.1892086,0.706889603);(692.2103445,1.278415663);(693.2181691,0.8232047681);(694.2259937,0.7228029111);(704.2103445,1.830045923);(705.2129953,0.9413287852);(705.2181691,1.196610682);(707.197434,8.923643602);(708.2000692,4.492210114);(709.1999945,1.906668742)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.334926428);(75.02606472,4.052512951);(91.05736312,1.060543729);(108.020578,1.034996931);(109.0284026,1.333430838);(110.0362272,1.056719006);(121.0284026,0.955767801);(122.0362272,1.647149466);(123.0440518,1.782765121);(181.0679264,0.8147708842);(182.075751,0.6798977481);(287.0550066,0.7983577422);(289.0706558,0.8891438659);(426.0945211,0.6308594984);(554.1786546,0.9753509693);(570.1735687,1.248921858);(583.1813933,0.7549795075);(584.1892179,0.6593005303);(633.1786453,0.6860623223);(649.1735594,1.510513024);(650.176511,0.6487398438);(650.181384,1.649092771);(651.1843368,0.708504907);(651.1892086,0.7754896724);(692.2103445,1.016342818);(693.2181691,0.682228629);(704.2103445,1.223877893);(705.2181691,0.7189089015);(707.197434,8.272955782);(708.2000692,4.164650371);(709.1999945,1.767639643)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.22560822);(75.02606472,4.437090647);(91.05736312,1.033882351);(108.020578,1.008977782);(109.0284026,1.299909255);(110.0362272,1.030153779);(121.0284026,0.9317404214);(122.0362272,1.605741202);(123.0440518,1.737947568);(181.0679264,0.7942880751);(182.075751,0.6628055618);(287.0550066,0.7782875489);(289.0706558,0.8667913685);(426.0945211,0.6150001018);(554.1786546,0.9508312816);(570.1735687,1.217524776);(583.1813933,0.7359998147);(584.1892179,0.6427261447);(633.1786453,0.6688151626);(649.1735594,1.472539711);(650.176511,0.6324309469);(650.181384,1.607635654);(651.1843368,0.6906935553);(651.1892086,0.7559943674);(692.2103445,0.9907926223);(693.2181691,0.6650778459);(704.2103445,1.1931104);(705.2181691,0.7008360002);(707.197434,8.060997469);(708.2000692,4.057949418);(709.1999945,1.722351608)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.146951548);(108.020578,0.8504752141);(109.0284026,1.095703614);(110.0362272,0.8683246261);(121.0284026,0.7853712423);(122.0362272,1.353491739);(123.0440518,1.464929512);(253.1074502,0.6635035561);(266.1152748,1.3831108);(267.1230994,1.15986042);(287.0550066,0.6560246235);(289.0706558,0.7306251809);(426.0945211,1.407203589);(439.1023457,0.6796575953);(440.1101703,0.6621926136);(554.1786546,0.8014630767);(570.1735687,1.026261096);(621.1786453,0.7285685674);(649.1735594,1.418045201);(650.181384,1.706554418);(651.1843368,0.7331923347);(651.1892086,0.704126225);(692.2103445,1.262250826);(693.2129796,0.6351399886);(693.2181691,0.6423073763);(704.2103445,1.806906036);(705.2129953,0.9294262193);(705.2181691,1.181480222);(707.197434,8.810809216);(708.2000692,4.435408678);(709.1999945,1.882560003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.057093082);(88.03388932,0.5493021614);(91.05736312,1.013085683);(108.020578,0.5670126942);(109.0284026,0.8752726855);(110.0362272,0.7303870702);(123.0440518,0.5461161236);(359.0945304,0.6051325454);(361.1101796,0.8743770254);(626.2181784,0.6389255466);(642.2130925,0.9270995419);(655.2209171,0.7422390692);(656.2287417,0.8287401176);(692.2103445,0.7034139317);(704.2103445,0.550806576);(705.2181691,0.8911934743);(721.2130832,2.003254875);(722.2157362,1.031474597);(722.2209078,2.192016402);(723.2235618,1.128996633);(723.2287324,0.9936758045);(724.2313875,0.5119411556);(764.2498683,0.7560047938);(776.2498683,0.9914846148);(777.2523055,0.5946831719);(777.2576929,0.6131838925);(778.2291332,0.5683948136);(779.2369578,13.7180366);(780.2393777,8.077476046);(781.2390506,4.011886883);(782.2399958,1.360627792)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.211911969);(89.04171392,2.097070188);(91.05736312,0.9828850834);(108.020578,0.959208957);(109.0284026,1.235789948);(110.0362272,0.9793404267);(121.0284026,0.8857814052);(122.0362272,1.526536432);(123.0440518,1.652221588);(138.0311413,0.7336831885);(433.1497034,0.6394000745);(626.2181784,0.8021180427);(642.2130925,1.003135528);(655.2209171,0.850192486);(656.2287417,0.821805206);(704.2103445,0.6890915096);(705.2181691,0.9944793939);(721.2130832,1.904183435);(722.2157362,0.980462779);(722.2209078,2.082479866);(723.2235618,1.072579911);(723.2287324,0.9578671166);(750.2342191,0.6785117817);(764.2498683,0.7334679062);(776.2498683,0.7898655865);(777.2576929,0.5949045687);(778.2291332,0.551450675);(779.2369578,13.30909495);(780.2393777,7.836682375);(781.2390506,3.892290494);(782.2399958,1.320066785)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.509519692);(75.02606472,0.5868347821);(88.03388932,0.5705830631);(89.04171392,2.245246192);(90.04953852,0.5761163578);(91.05736312,1.052334349);(108.020578,0.588979732);(109.0284026,0.9091822407);(110.0362272,0.7586835098);(123.0440518,0.5672735928);(433.1497034,0.6845791764);(642.2130925,1.074015661);(655.2209171,0.9102658806);(656.2287417,0.8798727956);(704.2103445,0.7523453076);(705.2181691,1.049696439);(721.2130832,2.038730334);(722.2157362,1.049740888);(722.2209078,2.229624939);(723.2235618,1.148366886);(723.2287324,1.025548648);(750.2342191,0.7543385183);(764.2498683,0.954548326);(766.2655175,0.7149461903);(776.2498683,0.8456763679);(777.2576929,0.6369396813);(778.2291332,0.5904153972);(779.2369578,14.24949671);(780.2393777,8.390411231);(781.2390506,4.167314217);(782.2399958,1.413340831)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.051389359);(89.04171392,2.017147535);(91.05736312,0.945425782);(108.020578,0.9226519902);(109.0284026,1.188692043);(110.0362272,0.9420162178);(121.0284026,0.8520228783);(122.0362272,1.46835772);(123.0440518,1.589252817);(138.0311413,0.7057213646);(181.0679264,0.726330635);(182.075751,0.6060974597);(433.1497034,0.6150315288);(626.2181784,0.7715480585);(642.2130925,0.9649044504);(655.2209171,0.6151807722);(705.2181691,0.7432211841);(721.2130832,1.831612);(722.2157362,0.9430957955);(722.2209078,2.003113273);(723.2235618,1.031702199);(723.2287324,0.9213612894);(750.2342191,0.6507114674);(764.2498683,0.705514287);(766.2655175,0.5658955538);(776.2498683,0.7597625627);(777.2576929,0.5722318169);(779.2369578,12.80186434);(780.2393777,7.538014045);(781.2390506,3.743949162);(782.2399958,1.269756957)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.009352015);(89.04171392,1.996217548);(91.05736312,0.9356160143);(108.020578,0.9130785241);(109.0284026,1.176358137);(110.0362272,0.9322418278);(121.0284026,0.843182262);(122.0362272,1.453121994);(123.0440518,1.572762679);(138.0311413,0.6983987775);(181.0679264,0.7187942054);(182.075751,0.5998085733);(433.1497034,0.6086499422);(626.2181784,0.7635424515);(642.2130925,0.9548925714);(655.2209171,0.6087976371);(705.2181691,0.7355094976);(721.2130832,1.812607136);(722.2157362,0.9333102038);(722.2209078,1.982328906);(723.2235618,1.020997224);(723.2287324,0.9118012157);(750.2342191,0.6439596647);(764.2498683,0.6981938485);(766.2655175,0.5600238037);(776.2498683,0.7518792424);(777.2576929,0.5662943215);(779.2369578,12.66903179);(780.2393777,7.459799373);(781.2390506,3.705101827);(782.2399958,1.256581919)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.307823996);(89.04171392,2.144823858);(91.05736312,1.005266961);(108.020578,0.5626366434);(109.0284026,0.8685175674);(110.0362272,0.7247501402);(179.0522772,0.8046745527);(180.0601018,0.8723749877);(181.0679264,1.123913911);(182.075751,0.8906774797);(194.075751,0.785362898);(195.0835756,1.303907452);(361.1101796,0.731742648);(570.1735687,1.368256983);(571.1760599,0.5790095914);(705.2181691,0.7902637263);(721.2130832,1.947544762);(722.2157362,1.002789497);(722.2209078,2.129901291);(723.2235618,1.097004285);(723.2287324,0.9796792953);(750.2342191,0.574212268);(764.2498683,0.7115248044);(776.2498683,0.939326286);(777.2523055,0.5633990955);(777.2576929,0.6084515049);(778.2291332,0.5640080961);(779.2369578,13.6121645);(780.2393777,8.015136268);(781.2390506,3.980924224);(782.2399958,1.350126835)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.257247175);(89.04171392,2.119642148);(91.05736312,0.9934644349);(109.0284026,0.8583205729);(110.0362272,0.7162410743);(179.0522772,0.7958189115);(180.0601018,0.8621327044);(181.0679264,1.110718387);(182.075751,0.8802203126);(193.0679264,1.030338991);(194.075751,0.7755569509);(195.0835756,1.288598681);(361.1101796,0.7231514852);(570.1735687,1.352192704);(571.1760599,0.57221162);(705.2181691,0.7809854858);(721.2130832,1.924679245);(722.2157362,0.9910160579);(722.2209078,2.104894782);(723.2235618,1.084124699);(723.2287324,0.9681771855);(750.2342191,0.5674706205);(764.2498683,0.7031710131);(776.2498683,0.9282979484);(777.2523055,0.5567844021);(777.2576929,0.6013078651);(778.2291332,0.5573862525);(779.2369578,13.45234831);(780.2393777,7.921033047);(781.2390506,3.934185432);(782.2399958,1.334275416)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.457418975);(75.02606472,0.7006334152);(88.03388932,0.6905194008);(89.04171392,2.717196067);(90.04953852,0.7066632161);(91.05736312,1.273534619);(108.020578,0.7127830424);(109.0284026,1.100291994);(110.0362272,0.9181584881);(123.0440518,0.6865142811);(359.0945304,0.6874245027);(361.1101796,0.9270170313);(554.1786546,0.7251311502);(570.1735687,0.9465759722);(656.2287417,0.9325833034);(692.2103445,1.317758989);(693.2129796,0.663070613);(704.2103445,1.216076506);(705.2129953,0.6255186306);(705.2181691,1.733123282);(706.2208209,0.8917342665);(721.2130832,2.288699421);(722.2157362,1.178449803);(722.2209078,2.299276302);(723.2235618,1.184240776);(723.2287324,1.162294586);(778.2291332,0.7145204838);(779.2369578,17.24473537);(780.2393777,10.1540724);(781.2390506,5.043282042);(782.2399958,1.710424524)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.487421152);(75.02606472,0.5841471666);(88.03388932,0.5677869665);(89.04171392,2.234243543);(90.04953852,0.5731071192);(91.05736312,1.047177468);(108.020578,0.586093484);(109.0284026,0.9047268659);(110.0362272,0.754965642);(123.0440518,0.5644937139);(433.1497034,0.6401197908);(642.2130925,0.8617413742);(655.2209171,0.9058051954);(656.2287417,0.8755610494);(704.2103445,0.7196740952);(705.2181691,1.074507884);(706.2208209,0.5528605553);(721.2130832,2.028739699);(722.2157362,1.044596716);(722.2209078,2.21869884);(723.2235618,1.142739406);(723.2287324,1.020523029);(764.2498683,0.7814454386);(776.2498683,1.004544038);(777.2523055,0.6025160913);(777.2576929,0.6338184093);(778.2291332,0.5875221138);(779.2369578,14.17966819);(780.2393777,8.349294692);(781.2390506,4.146892627);(782.2399958,1.406414868)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.449208625);(75.02606472,0.5794959519);(88.03388932,0.5629519902);(89.04171392,2.215217896);(90.04953852,0.5679073604);(91.05736312,1.038260254);(108.020578,0.581102619);(109.0284026,0.897022686);(110.0362272,0.7485367502);(123.0440518,0.5596867813);(433.1497034,0.6346688662);(642.2130925,1.059651597);(655.2209171,0.8980918331);(656.2287417,0.8681052303);(704.2103445,0.727914522);(705.2181691,1.050507781);(721.2130832,2.011464015);(722.2157362,1.035701478);(722.2209078,2.199805563);(723.2235618,1.133008436);(723.2287324,1.011832789);(750.2342191,0.5875726943);(764.2498683,0.9417820378);(766.2655175,0.659077989);(776.2498683,0.8343661514);(777.2576929,0.6284211439);(778.2291332,0.5825190834);(779.2369578,14.05892157);(780.2393777,8.278196474);(781.2390506,4.111579862);(782.2399958,1.394438576)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.995274961);(75.02606472,0.5238674838);(89.04171392,1.98920872);(91.05736312,0.9323310155);(108.020578,0.9098726556);(109.0284026,1.172227879);(110.0362272,0.9289686759);(121.0284026,0.8402218031);(122.0362272,1.448020004);(123.0440518,1.567240624);(138.0311413,0.6959466613);(181.0679264,0.7162704798);(182.075751,0.5977026127);(433.1497034,0.5699163252);(626.2181784,0.7608616123);(642.2130925,0.9515398915);(655.2209171,0.6066601154);(705.2181691,0.7462621431);(721.2130832,1.806242973);(722.2157362,0.9300333008);(722.2209078,1.975368841);(723.2235618,1.017412447);(723.2287324,0.9085998319);(764.2498683,0.6957424519);(765.2576929,0.5354794971);(776.2498683,0.7492393534);(777.2576929,0.5643060313);(779.2369578,12.62455013);(780.2393777,7.433607611);(781.2390506,3.692093013);(782.2399958,1.252169992)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.972498433);(75.02606472,0.5210577475);(89.04171392,1.977868507);(91.05736312,0.927015921);(108.020578,0.9046855932);(109.0284026,1.165545165);(110.0362272,0.9236727497);(121.0284026,0.8354318109);(122.0362272,1.439765035);(123.0440518,1.558305994);(138.0311413,0.6919791624);(181.0679264,0.7121871175);(182.075751,0.59429519);(433.1497034,0.5666673085);(626.2181784,0.756524042);(642.2130925,0.9461152898);(655.2209171,0.6032016272);(705.2181691,0.7420078024);(721.2130832,1.795945824);(722.2157362,0.9247313053);(722.2209078,1.964107528);(723.2235618,1.011612315);(723.2287324,0.9034200257);(764.2498683,0.6917761171);(765.2576929,0.5324268001);(776.2498683,0.74496804);(777.2576929,0.561088998);(779.2369578,12.55257926);(780.2393777,7.391229608);(781.2390506,3.671044884);(782.2399958,1.245031538)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.419197099);(75.02606472,10.00590866);(76.02688973,0.7449116654);(88.03388932,0.6856832415);(89.04171392,2.698165765);(90.04953852,0.7013450582);(91.05736312,1.264615223);(108.020578,0.7077909563);(109.0284026,1.092585929);(110.0362272,0.9117280234);(123.0440518,0.6817061723);(359.0945304,0.6983899774);(361.1101796,0.8649806466);(554.1786546,0.7200525822);(570.1735687,1.060067407);(656.2287417,0.9260518122);(692.2103445,1.30852986);(693.2129796,0.6584266956);(704.2103445,1.190058138);(705.2181691,1.73907278);(706.2208209,0.8947954288);(721.2130832,2.272670161);(722.2157362,1.170196348);(722.2209078,2.283172965);(723.2235618,1.175946762);(723.2287324,1.154154277);(778.2291332,0.7095162292);(779.2369578,11.97290948);(780.2393777,7.049907532);(781.2390506,3.501518469);(782.2399958,1.187536808)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.301482046);(75.02606472,0.5614689071);(89.04171392,2.141666262);(91.05736312,1.003787014);(108.020578,0.5618083335);(109.0284026,0.8672389417);(110.0362272,0.7236831679);(179.0522772,0.8035647991);(180.0601018,0.8710906831);(181.0679264,1.122259292);(182.075751,0.8893662303);(194.075751,0.7841326375);(195.0835756,1.301987849);(359.0945304,0.5543463163);(361.1101796,0.6865774863);(570.1735687,1.366242644);(571.1760599,0.5781571774);(705.2181691,0.8034573944);(721.2130832,1.9446776);(722.2157362,1.001313197);(722.2209078,2.126765664);(723.2235618,1.095389283);(723.2287324,0.978237018);(776.2498683,0.9379434161);(777.2523055,0.5625696631);(777.2576929,0.6075557467);(778.2291332,0.5631777671);(779.2369578,13.59212476);(780.2393777,8.003336438);(781.2390506,3.975063534);(782.2399958,1.348139187)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.211603964);(75.02606472,0.5504652083);(89.04171392,2.096916835);(91.05736312,0.9828132077);(108.020578,0.5500695292);(109.0284026,0.8491182632);(110.0362272,0.708562041);(179.0522772,0.7878164915);(180.0601018,0.8528895237);(181.0679264,1.098810046);(182.075751,0.8707832092);(193.0679264,1.019292421);(194.075751,0.7667180444);(195.0835756,1.274783232);(361.1101796,0.6722316707);(570.1735687,1.337695444);(571.1760599,0.5660767693);(705.2181691,0.7866694108);(721.2130832,1.904044187);(722.2157362,0.9803910805);(722.2209078,2.08232758);(723.2235618,1.072501477);(723.2287324,0.9577970704);(776.2498683,0.9183453904);(777.2523055,0.5508149511);(777.2576929,0.5948610649);(778.2291332,0.551410349);(779.2369578,13.30812169);(780.2393777,7.8361093);(781.2390506,3.892005861);(782.2399958,1.319970253)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.303449483);(75.02606472,0.5617094737);(89.04171392,2.14264583);(91.05736312,1.004246132);(108.020578,0.5620652966);(109.0284026,0.8676356043);(110.0362272,0.7240141702);(179.0522772,0.803909094);(180.0601018,0.8714891075);(181.0679264,1.122772598);(182.075751,0.8897730136);(194.075751,0.7845142755);(195.0835756,1.302583359);(433.1497034,0.6138766765);(570.1735687,1.366867544);(571.1760599,0.5784216182);(705.2181691,0.8038248843);(721.2130832,1.945567067);(722.2157362,1.001771184);(722.2209078,2.127738416);(723.2235618,1.095890298);(723.2287324,0.9786844496);(764.2498683,0.5492820251);(776.2498683,0.938372418);(777.2523055,0.5628269744);(777.2576929,0.607833634);(778.2291332,0.5634353565);(779.2369578,13.59834161);(780.2393777,8.00699705);(781.2390506,3.976881671);(782.2399958,1.348755806)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.15982989);(89.04171392,2.071139025);(91.05736312,0.9707312921);(109.0284026,0.8386798858);(110.0362272,0.6998515488);(179.0522772,0.683583152);(180.0601018,0.8424047854);(181.0679264,1.085302158);(182.075751,0.8600785003);(194.075751,0.6642509464);(195.0835756,1.450614062);(210.0706651,0.6430728818);(223.0784897,0.6639001424);(433.1497034,0.5933896884);(554.1786546,0.8397853498);(570.1735687,1.371618684);(583.1813933,0.7077793833);(705.2181691,0.7631144338);(721.2130832,1.880637398);(722.2157362,0.9683389405);(722.2209078,2.056729119);(723.2235618,1.059317005);(723.2287324,0.9460226831);(750.2342191,0.6419415942);(764.2498683,0.8805280671);(766.2655175,0.6319822171);(776.2498683,0.7800985632);(779.2369578,13.14452234);(780.2393777,7.739778471);(781.2390506,3.84416067);(782.2399958,1.303743599)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.541494255);(75.02606472,0.5907206549);(89.04171392,2.261166017);(90.04953852,0.5804732791);(91.05736312,1.059795882);(179.0522772,0.8454294056);(180.0601018,0.9196954189);(181.0679264,1.184878624);(182.075751,0.9389906971);(194.075751,0.8308247946);(195.0835756,1.374635595);(433.1497034,0.6478331884);(570.1735687,1.054970559);(583.1813933,0.8243914516);(584.1892179,0.891223709);(705.2181691,0.6091210882);(721.2130832,2.053185867);(722.2157362,1.057184032);(722.2209078,2.245434002);(723.2235618,1.156509334);(723.2287324,1.032820258);(764.2498683,0.5796654919);(765.2576929,0.6440566543);(776.2498683,0.9902783715);(777.2523055,0.5939596785);(777.2576929,0.6414558758);(778.2291332,0.5946017131);(779.2369578,14.35053218);(780.2393777,8.449903094);(781.2390506,4.196862386);(782.2399958,1.423362066)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.45426071);(75.02606472,0.5801111682);(89.04171392,2.21773328);(90.04953852,0.5685945463);(91.05736312,1.0394392);(179.0522772,0.8302452877);(180.0601018,0.9020298034);(181.0679264,1.162119339);(182.075751,0.9209544557);(194.075751,1.155825175);(195.0835756,1.846341387);(433.1497034,0.635389534);(570.1735687,1.034706563);(583.1813933,0.8085564456);(584.1892179,0.8741049814);(705.2181691,0.5974210202);(721.2130832,2.013748037);(722.2157362,1.036877519);(722.2209078,2.202303447);(723.2235618,1.134294969);(723.2287324,1.012981728);(764.2498683,0.5685312104);(765.2576929,0.6316855399);(776.2498683,0.9712569905);(777.2523055,0.5825508326);(777.2576929,0.6291347174);(778.2291332,0.583180535);(779.2369578,14.0748855);(780.2393777,8.287596383);(781.2390506,4.11624857);(782.2399958,1.396021964)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.075837697);(75.02606472,9.834119943);(76.02688973,0.73212248);(88.03388932,0.6729583309);(89.04171392,2.648093201);(90.04953852,0.6873731913);(91.05736312,1.241146491);(108.020578,0.6946557706);(109.0284026,1.072309717);(110.0362272,0.8948081733);(123.0440518,0.6690550681);(181.0679264,0.9535203464);(182.075751,0.7956793116);(359.0945304,0.6854292551);(361.1101796,0.8489283344);(498.1340449,0.655596838);(692.2103445,1.239948702);(693.2129796,0.623917995);(704.2103445,0.9886443417);(705.2181691,1.426705867);(706.2208209,0.7340750214);(721.2130832,2.230493945);(722.2157362,1.148479843);(722.2209078,2.240801838);(723.2235618,1.154123541);(723.2287324,1.13273548);(778.2291332,0.696349026);(779.2369578,11.74355999);(780.2393777,6.914861601);(781.2390506,3.434444423);(782.2399958,1.164788706)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.889892145);(91.05736312,0.979590378);(108.020578,0.5482657476);(109.0284026,0.8463338444);(110.0362272,0.7062385326);(252.0996256,0.5494708106);(253.1074502,0.745824397);(254.1152748,0.6084182551);(266.1152748,1.554713263);(267.1230994,1.303764223);(361.1101796,0.6700272964);(498.1340449,1.404623743);(511.1418695,0.6782367655);(512.1496941,0.660805909);(692.2103445,0.9725715022);(693.2181691,0.948699476);(704.2103445,0.675040943);(705.2181691,0.8568172005);(721.2130832,1.937021945);(722.2157362,0.9973713059);(722.2209078,2.119542514);(723.2235618,1.091669004);(723.2287324,0.9608222416);(776.2498683,0.9153339629);(777.2523055,0.5490087251);(777.2576929,0.5929104034);(778.2291332,0.5496021705);(779.2369578,13.26448185);(780.2393777,7.810413221);(781.2390506,3.879243241);(782.2399958,1.315641821)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.232731589);(75.02606472,0.5530543018);(89.04171392,2.107436075);(91.05736312,0.9877435166);(108.020578,0.5528289679);(109.0284026,0.8533778879);(110.0362272,0.7121165616);(179.0522772,0.7915219584);(180.0601018,0.857168067);(181.0679264,1.104322256);(182.075751,0.8751515167);(193.0679264,1.024405729);(194.075751,0.7708082136);(195.0835756,1.281178216);(433.1497034,0.6037889397);(570.1735687,1.344406029);(571.1760599,0.5689165087);(705.2181691,0.7906157591);(721.2130832,1.913595876);(722.2157362,0.9853092388);(722.2209078,2.092773633);(723.2235618,1.077881709);(723.2287324,0.9626018853);(776.2498683,0.9229522948);(777.2523055,0.5535781292);(777.2576929,0.5978452015);(778.2291332,0.5541765139);(779.2369578,13.37488224);(780.2393777,7.875419354);(781.2390506,3.911530214);(782.2399958,1.326591919)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.106936508);(89.04171392,2.044803922);(91.05736312,0.9583881765);(109.0284026,0.8280158402);(110.0362272,0.6909527437);(179.0522772,0.6754197939);(180.0601018,0.8316933767);(181.0679264,1.071502242);(182.075751,0.8491423655);(193.0679264,0.7678155561);(194.075751,0.6552820704);(195.0835756,1.432169105);(210.0706651,0.6348960331);(223.0784897,0.6554584693);(554.1786546,0.829107248);(570.1735687,1.354178175);(583.1813933,0.6987797736);(705.2181691,0.7534112237);(721.2130832,1.856724576);(722.2157362,0.9560262444);(722.2209078,2.030577242);(723.2235618,1.045847498);(723.2287324,0.9339937443);(750.2342191,0.6337791301);(764.2498683,0.8693319104);(766.2655175,0.6239463893);(776.2498683,0.7701793952);(779.2369578,12.97738612);(780.2393777,7.641365057);(781.2390506,3.795281109);(782.2399958,1.287166141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.25282269);(89.04171392,2.11743924);(91.05736312,0.992431944);(179.0522772,0.6979062982);(181.0679264,0.7624434808);(182.075751,0.6362323639);(193.0679264,0.7950898223);(194.075751,1.097646405);(195.0835756,1.899702743);(210.0706651,0.6574487456);(433.1497034,0.6066548867);(554.1786546,0.9127105576);(570.1735687,1.141633589);(583.1813933,0.9939672614);(584.1892179,1.020145996);(705.2181691,0.5704034486);(721.2130832,1.922678958);(722.2157362,0.9899861116);(722.2209078,2.102707201);(723.2235618,1.082997987);(723.2287324,0.9671709752);(750.2342191,0.6279576919);(764.2498683,0.740592153);(765.2576929,0.7433449585);(766.2655175,0.5658927335);(776.2498683,0.7975376295);(777.2576929,0.600682936);(779.2369578,13.43836751);(780.2393777,7.912800851);(781.2390506,3.930096699);(782.2399958,1.332888726)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.493702157);(75.02606472,0.5849112244);(89.04171392,2.237370794);(90.04953852,0.5739622637);(91.05736312,1.048643194);(179.0522772,0.837115047);(180.0601018,0.9100170683);(181.0679264,1.172409636);(182.075751,0.9291092939);(193.0679264,1.087565827);(194.075751,0.8215056523);(195.0835756,1.360169714);(433.1497034,0.641015761);(570.1735687,1.04386865);(583.1813933,0.8157160255);(584.1892179,0.8818449784);(705.2181691,0.6027110449);(721.2130832,2.031579309);(722.2157362,1.046058829);(722.2209078,2.221804334);(723.2235618,1.144338888);(723.2287324,1.021951446);(765.2576929,0.6372789689);(776.2498683,0.979857246);(777.2523055,0.5877091852);(777.2576929,0.6347055595);(778.2291332,0.5883444634);(779.2369578,14.19951535);(780.2393777,8.360981128);(781.2390506,4.152696997);(782.2399958,1.408383414)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.268106483);(75.02606472,9.747651759);(76.02688973,0.7256851676);(88.03388932,0.6665659625);(89.04171392,2.62293921);(90.04953852,0.680366108);(91.05736312,1.229356957);(108.020578,0.6880573003);(109.0284026,1.062123948);(110.0362272,0.886308474);(123.0440518,0.6626997765);(181.0679264,0.9444629456);(182.075751,0.7881212281);(359.0945304,0.6789184266);(361.1101796,0.8408644434);(498.1340449,0.6493693848);(692.2103445,1.228170545);(693.2129796,0.6179914562);(704.2103445,0.9792533014);(705.2181691,1.413153722);(706.2208209,0.7271021113);(721.2130832,2.209306691);(722.2157362,1.13757054);(722.2209078,2.21951667);(723.2235618,1.143160629);(723.2287324,1.121975731);(778.2291332,0.6897344715);(779.2369578,11.62843361);(780.2393777,6.847072705);(781.2390506,3.400775319);(782.2399958,1.15336986)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.575861654);(75.02606472,10.27262643);(76.02688973,0.7647680503);(88.03388932,0.7055057831);(89.04171392,2.77616753);(90.04953852,0.7231713257);(91.05736312,1.301174214);(108.020578,0.7282526138);(109.0284026,1.124171694);(110.0362272,0.9380853347);(123.0440518,0.7014137401);(431.1340542,0.6421946502);(433.1497034,0.7953832001);(570.1735687,0.8955248661);(656.2287417,0.9528232126);(692.2103445,1.299918494);(693.2129796,0.6540936244);(704.2103445,1.224461745);(705.2129953,0.6298317832);(705.2181691,1.789347952);(706.2208209,0.9206632327);(721.2130832,2.338371196);(722.2157362,1.204025767);(722.2209078,2.349177628);(723.2235618,1.209942421);(723.2287324,1.187519933);(778.2291332,0.730027763);(779.2369578,12.33064262);(780.2393777,7.260548524);(781.2390506,3.606138752);(782.2399958,1.223018682)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.568750292);(75.02606472,5.487178478);(88.03388932,0.7046059926);(89.04171392,2.772626852);(90.04953852,0.7221789755);(91.05736312,1.299514718);(108.020578,0.7273238124);(109.0284026,1.122737944);(110.0362272,0.9368889161);(123.0440518,0.7005191686);(431.1340542,0.6413756057);(433.1497034,0.7943687814);(554.1786546,0.7233816584);(570.1735687,0.7605248532);(656.2287417,0.9516079975);(692.2103445,1.344641265);(693.2129796,0.6765972497);(704.2103445,1.24088446);(705.2129953,0.6382792071);(705.2181691,1.768478987);(706.2208209,0.9099256405);(721.2130832,2.335388876);(722.2157362,1.202490173);(722.2209078,2.346181525);(723.2235618,1.208399281);(723.2287324,1.186005389);(778.2291332,0.7290966976);(779.2369578,14.95546008);(780.2393777,8.806097698);(781.2390506,4.373775626);(782.2399958,1.483362031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.064025225);(75.02606472,9.813021616);(76.02688973,0.730551769);(88.03388932,0.6713978086);(89.04171392,2.64195254);(90.04953852,0.6856618795);(91.05736312,1.238268398);(108.020578,0.6930449342);(109.0284026,1.06982314);(110.0362272,0.8927332037);(123.0440518,0.6675035971);(180.0601018,0.6162723852);(181.0679264,0.9513092292);(182.075751,0.7938342118);(433.1497034,0.7569300639);(584.1892179,0.6207489737);(692.2103445,1.281268124);(693.2129796,0.6447091219);(704.2103445,0.9863517756);(705.2181691,1.423397481);(706.2208209,0.7323727757);(721.2130832,2.225321655);(722.2157362,1.145816634);(722.2209078,2.235605645);(723.2235618,1.151447245);(723.2287324,1.130108781);(778.2291332,0.694734263);(779.2369578,11.71544961);(780.2393777,6.898309604);(781.2390506,3.426223446);(782.2399958,1.16200057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.271615376);(75.02606472,9.753661003);(76.02688973,0.7261325389);(88.03388932,0.6670099377);(89.04171392,2.624686254);(90.04953852,0.6808525239);(91.05736312,1.230175786);(108.020578,0.6885155901);(109.0284026,1.062831389);(110.0362272,0.8868988116);(123.0440518,0.6631411766);(180.0601018,0.6122447824);(181.0679264,0.9450920178);(182.075751,0.7886461668);(433.1497034,0.7519832033);(584.1892179,0.6166921145);(692.2103445,1.272894491);(693.2129796,0.6404956729);(704.2103445,0.9799055462);(705.2181691,1.414094972);(706.2208209,0.7275864074);(721.2130832,2.210778229);(722.2157362,1.138328234);(722.2209078,2.220995009);(723.2235618,1.143922046);(723.2287324,1.122723038);(778.2291332,0.6901938784);(779.2369578,11.6364277);(780.2393777,6.851779794);(781.2390506,3.403113216);(782.2399958,1.154162756)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.780882535);(91.05736312,0.9577525212);(108.020578,0.934681798);(109.0284026,1.204190559);(110.0362272,0.954298502);(121.0284026,0.8631318029);(122.0362272,1.4875026);(123.0440518,1.609973962);(138.0311413,0.7149227671);(505.1892272,0.7172912259);(626.2181784,0.7816077288);(642.2130925,0.9774851581);(655.2209171,0.8058158391);(656.2287417,0.7389338461);(692.2103445,0.8674590863);(704.2103445,0.5207223788);(705.2181691,0.842517875);(721.2130832,1.893840214);(722.2157362,0.9751370615);(722.2209078,2.072291881);(723.2235618,1.067332596);(723.2287324,0.9394027799);(764.2498683,0.7147129896);(776.2498683,0.9038455431);(777.2523055,0.5421180788);(777.2576929,0.5796927435);(778.2291332,0.5373499743);(779.2369578,12.96877881);(780.2393777,7.636296887);(781.2390506,3.792763871);(782.2399958,1.286312422)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.082539137);(75.02606472,0.5346159301);(89.04171392,2.032656708);(91.05736312,0.9526948447);(108.020578,0.9297459529);(109.0284026,1.197831499);(110.0362272,0.9492590655);(121.0284026,0.8585737973);(122.0362272,1.479647432);(123.0440518,1.60147205);(138.0311413,0.7111474202);(181.0679264,0.7319151484);(182.075751,0.6107575404);(626.2181784,0.7774802335);(642.2130925,0.972323278);(655.2209171,0.6199106914);(705.2181691,0.7625618849);(721.2130832,1.845694652);(722.2157362,0.9503469438);(722.2209078,2.018514541);(723.2235618,1.039634612);(723.2287324,0.9284453283);(764.2498683,0.7109387505);(765.2576929,0.5471753571);(776.2498683,0.765604123);(777.2576929,0.576631516);(778.2291332,0.5345123495);(779.2369578,12.9002936);(780.2393777,7.595971314);(781.2390506,3.772735135);(782.2399958,1.279519694)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.058676213);(75.02606472,0.5316793034);(89.04171392,2.020775589);(91.05736312,0.9471262308);(108.020578,0.9243114779);(109.0284026,1.190830032);(110.0362272,0.9437105341);(121.0284026,0.853555332);(122.0362272,1.470998718);(123.0440518,1.592111257);(138.0311413,0.7069906795);(181.0679264,0.7276370179);(182.075751,0.6071875904);(626.2181784,0.7729357697);(642.2130925,0.9666399336);(655.2209171,0.6162872402);(705.2181691,0.7581046206);(721.2130832,1.834906349);(722.2157362,0.9447920536);(722.2209078,2.006716085);(723.2235618,1.033557825);(723.2287324,0.9230184557);(764.2498683,0.7067832295);(765.2576929,0.5439770525);(776.2498683,0.7611290765);(777.2576929,0.5732610367);(778.2291332,0.5313880617);(779.2369578,12.82488986);(780.2393777,7.551571965);(781.2390506,3.750683052);(782.2399958,1.27204075)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.121048443);(89.04171392,2.051830118);(91.05736312,0.9616813153);(108.020578,0.9385159538);(109.0284026,1.209130266);(110.0362272,0.9582131275);(121.0284026,0.8666724537);(122.0362272,1.49360448);(123.0440518,1.616578232);(138.0311413,0.71785545);(181.0679264,0.7388190736);(182.075751,0.616518624);(642.2130925,0.9814948975);(655.2209171,0.6257581138);(705.2181691,0.7560000367);(721.2130832,1.863104509);(722.2157362,0.9593112673);(722.2209078,2.037554553);(723.2235618,1.049441158);(723.2287324,0.9372030609);(750.2342191,0.6359568727);(764.2498683,0.872319041);(765.2576929,0.55233669);(766.2655175,0.6260903453);(776.2498683,0.7728258257);(777.2576929,0.5820706996);(778.2291332,0.5395542363);(779.2369578,13.021978);(780.2393777,7.667621721);(781.2390506,3.808322158);(782.2399958,1.291589001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.106936508);(89.04171392,2.044803922);(91.05736312,0.9583881765);(108.020578,0.9353021414);(109.0284026,1.204989774);(110.0362272,0.9549318649);(121.0284026,0.8637046589);(122.0362272,1.488489847);(123.0440518,1.611042493);(138.0311413,0.7153972576);(181.0679264,0.7362890943);(182.075751,0.614407445);(642.2130925,0.9781339099);(655.2209171,0.6236152955);(705.2181691,0.7534112237);(721.2130832,1.856724576);(722.2157362,0.9560262444);(722.2209078,2.030577242);(723.2235618,1.045847498);(723.2287324,0.9339937443);(750.2342191,0.6337791301);(764.2498683,0.8693319104);(765.2576929,0.5504452928);(766.2655175,0.6239463893);(776.2498683,0.7701793952);(777.2576929,0.5800774825);(778.2291332,0.5377066107);(779.2369578,12.97738612);(780.2393777,7.641365057);(781.2390506,3.795281109);(782.2399958,1.287166141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.704438136);(91.05736312,0.9424384414);(108.020578,0.9197366098);(109.0284026,1.184936034);(110.0362272,0.9390396506);(121.0284026,0.8493306705);(122.0362272,1.463718028);(123.0440518,1.584231122);(138.0311413,0.703491438);(426.0945211,0.8507093021);(512.1496941,0.7400146734);(626.2181784,0.7691101337);(642.2130925,0.9618555613);(655.2209171,0.6132369342);(692.2103445,0.9356857633);(693.2181691,0.9127191074);(704.2103445,0.6494393457);(705.2181691,0.8243215584);(721.2130832,1.863558466);(722.2157362,0.9595450099);(722.2209078,2.039156762);(723.2235618,1.050266375);(723.2287324,0.9243821051);(764.2498683,0.7032850147);(776.2498683,0.7573618776);(777.2576929,0.5704236883);(778.2291332,0.5287579631);(779.2369578,12.76141322);(780.2393777,7.514195553);(781.2390506,3.732119093);(782.2399958,1.265744801)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.279357535);(108.020578,0.8366316398);(109.0284026,1.077868345);(110.0362272,0.8541905088);(121.0284026,0.7725873952);(122.0362272,1.331460334);(123.0440518,1.441084184);(138.0311413,0.6399258103);(433.1497034,0.8151370865);(626.2181784,0.8517317885);(642.2130925,1.770642318);(643.2153586,0.9005298162);(655.2209171,1.002195905);(656.2287417,0.7903038547);(721.2130832,1.815377806);(722.2157362,0.9347368201);(722.2209078,2.123501587);(723.2235618,1.093708122);(723.2287324,0.8939178944);(764.2498683,1.108636733);(765.2522881,0.6525399261);(765.2576929,0.5641399923);(766.2655175,0.5377108519);(776.2498683,1.527931835);(777.2523055,0.916439183);(777.2576929,1.037763422);(778.2601311,0.6225964542);(779.2369578,11.60832564);(780.2393777,6.835232697);(781.2390506,3.394894673);(782.2399958,1.151375445)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.285813107);(108.020578,0.8378937301);(109.0284026,1.079494349);(110.0362272,0.8554790873);(121.0284026,0.7737528723);(122.0362272,1.333468892);(123.0440518,1.443258113);(138.0311413,0.6408911625);(431.1340542,0.5876847977);(433.1497034,0.7681047897);(626.2181784,0.853016658);(642.2130925,1.773313398);(643.2153586,0.9018882993);(655.2209171,1.003707756);(656.2287417,0.7914960577);(721.2130832,1.818116372);(722.2157362,0.9361469057);(722.2209078,2.126704969);(723.2235618,1.095358022);(723.2287324,0.8952664032);(764.2498683,1.110309153);(765.2522881,0.6535243072);(765.2576929,0.5649910187);(776.2498683,1.530236778);(777.2523055,0.917821666);(777.2576929,1.039328927);(778.2601311,0.6235356644);(779.2369578,11.62583724);(780.2393777,6.845543902);(781.2390506,3.400015999);(782.2399958,1.153112338)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.889094561);(108.020578,0.7603336559);(109.0284026,0.9795703867);(110.0362272,0.7762912152);(121.0284026,0.8284378503);(122.0362272,1.544395886);(123.0440518,1.21871237);(138.0311413,0.7957049327);(180.0601018,0.6761071505);(181.0679264,0.8710545836);(182.075751,0.6902919287);(195.0835756,1.164250912);(433.1497034,0.6970047654);(554.1786546,0.716516297);(570.1735687,0.8962305352);(642.2130925,0.814012894);(721.2130832,1.649821473);(722.2157362,0.8494919745);(722.2209078,1.929845404);(723.2235618,0.9939656298);(723.2287324,0.8123955972);(764.2498683,1.007532802);(765.2522881,0.5930304856);(765.2576929,0.6487768825);(776.2498683,1.388589605);(777.2523055,0.8328630203);(777.2576929,0.9431228978);(779.2369578,10.54968549);(780.2393777,6.211882527);(781.2390506,3.085291728);(782.2399958,1.046373887)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.877722503);(108.020578,0.7581103728);(109.0284026,0.9767060359);(110.0362272,0.7740212708);(121.0284026,0.8260154245);(122.0362272,1.539879935);(123.0440518,1.215148747);(138.0311413,0.7933782209);(180.0601018,0.6741301532);(181.0679264,0.8685075427);(182.075751,0.6882734538);(193.0679264,0.6223539022);(195.0835756,1.160846539);(433.1497034,0.6949666616);(554.1786546,0.7144211398);(570.1735687,0.8936098776);(642.2130925,0.8116326481);(721.2130832,1.644997248);(722.2157362,0.8470079846);(722.2209078,1.924202364);(723.2235618,0.9910591861);(723.2287324,0.8100200804);(764.2498683,1.004586686);(765.2576929,0.6468798014);(776.2498683,1.384529246);(777.2523055,0.8304276549);(777.2576929,0.9403651228);(779.2369578,10.51883728);(780.2393777,6.193718431);(781.2390506,3.076270061);(782.2399958,1.043314197)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.999809324);(88.03388932,0.5430799916);(91.05736312,1.001610048);(108.020578,0.5605899099);(109.0284026,0.8653581145);(110.0362272,0.7221136777);(371.0945304,0.5491020799);(431.1340542,0.6855903086);(433.1497034,0.896067419);(434.157528,0.6115533401);(642.2130925,1.046492749);(655.2209171,0.7338314242);(656.2287417,0.81935264);(678.1946953,0.6834418091);(692.2103445,0.7976328922);(704.2103445,0.544567365);(705.2181691,0.881098562);(721.2130832,1.980563189);(722.2157362,1.019790663);(722.2209078,2.167186537);(723.2235618,1.116208028);(723.2287324,0.982420033);(764.2498683,0.5478401937);(776.2498683,0.9802536638);(777.2523055,0.5879469528);(777.2576929,0.6062381082);(778.2291332,0.5619563735);(779.2369578,13.5626468);(780.2393777,7.985979177);(781.2390506,3.966442602);(782.2399958,1.345215406)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.903883677);(108.020578,0.7632249877);(109.0284026,0.9832954132);(110.0362272,0.7792432291);(121.0284026,0.7048000304);(122.0362272,1.214637062);(123.0440518,1.314642437);(179.0522772,0.7115048422);(180.0601018,0.678678193);(181.0679264,0.8743669555);(182.075751,0.6929169118);(194.075751,0.6745161325);(195.0835756,1.087519092);(210.0706651,0.7088523096);(570.1735687,0.9209770015);(626.2181784,0.6382306261);(642.2130925,0.7981765553);(721.2130832,1.656095273);(722.2157362,0.85272235);(722.2209078,1.937184055);(723.2235618,0.9977453974);(723.2287324,0.8154849058);(764.2498683,1.011364161);(765.2576929,0.6512439958);(776.2498683,1.393870015);(777.2523055,0.8360301606);(777.2576929,0.946709325);(779.2369578,10.58980294);(780.2393777,6.235504543);(781.2390506,3.097024212);(782.2399958,1.050352948)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.860714404);(108.020578,0.7547852209);(109.0284026,0.9724221005);(110.0362272,0.7706263321);(121.0284026,0.6970063287);(122.0362272,1.201205566);(123.0440518,1.300105079);(179.0522772,0.7040367619);(180.0601018,0.6711733474);(181.0679264,0.8646981772);(182.075751,0.685254614);(193.0679264,0.7310898436);(194.075751,0.6666619701);(195.0835756,1.075493271);(210.0706651,0.7010137976);(570.1735687,0.9107928077);(642.2130925,0.7893502929);(721.2130832,1.637782117);(722.2157362,0.8432929185);(722.2209078,1.91576261);(723.2235618,0.9867122962);(723.2287324,0.8064672471);(764.2498683,1.000180463);(765.2576929,0.6440425185);(776.2498683,1.378456555);(777.2523055,0.8267853118);(777.2576929,0.9362405824);(779.2369578,10.47270055);(780.2393777,6.16655213);(781.2390506,3.062777217);(782.2399958,1.038738111)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(123.0446,0.329);(127.0401,0.999);(139.0399,0.466);(163.0402,0.425);(287.0565,0.332);(409.0927,0.316);(579.1502,0.673)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(109.0301,0.128);(123.0455,0.108);(125.0248,0.901);(137.025,0.19);(151.0403,0.133);(161.0246,0.289);(175.0401,0.107);(203.0726,0.129);(205.051,0.098);(245.0771,0.18);(255.0318,0.092);(287.058,0.121);(289.0732,0.843);(407.0789,0.783);(425.0889,0.472);(451.1036,0.172);(577.1346,0.999)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0289544,1.260279642);(111.0446045,1.029756512);(139.0395191,2.139840295);(165.0551691,0.7028748596);(183.0657338,1.327822022);(259.0606485,1.331331225);(271.0606485,0.7396302771);(275.0555631,0.8313614367);(289.0712131,2.794217621);(301.0712131,1.33857497);(405.0610424,1.315104899);(407.0766924,1.277326626);(407.0766924,3.119511169);(409.0923425,7.355233559);(411.1079926,2.241443154);(411.1079926,3.503907905);(413.1236426,1.495669355);(415.1392927,1.257378575);(421.055957,0.6851667431);(423.0716071,1.118525105);(425.0872571,0.6948728828);(425.0872571,3.262153898);(427.1029072,13.70962906);(429.1185573,0.8816948994);(431.1342073,0.6981121316);(453.1185573,0.837406183);(457.1134719,1.433817503);(549.1396866,0.6202098363);(561.1396866,11.86884346);(561.1396866,2.147004169);(579.1502513,26.98130002)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(109.0289544,1.625202749);(111.0446045,1.592692346);(123.0446045,2.697585087);(137.023869,1.622835676);(139.0395191,5.672778699);(151.0395191,2.590280134);(243.0657338,1.56619928);(257.0449984,2.699016086);(259.0606485,8.708363984);(275.0555631,1.781967973);(289.0712131,1.999819603);(301.0712131,1.874135888);(303.0504777,3.540399482);(303.0868632,1.593671056);(305.0661278,10.91001608);(397.0923425,2.00096432);(407.0766924,1.466309768);(409.0923425,3.496971656);(411.1079926,3.204343961);(425.0872571,2.152230528);(427.1029072,7.706867824);(437.0872571,2.223444943);(439.1029072,2.237961911);(439.1029072,1.871908509);(441.1185573,1.455679362);(455.0978218,2.559320048);(457.1134719,8.282351173);(469.1134719,1.570630036);(549.1396866,3.602367567);(561.1396866,3.652143183);(579.1502513,2.041541087)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(109.0289544,2.590422604);(123.0446045,9.690399306);(125.0602545,1.442516917);(137.023869,3.080150841);(137.0602545,1.829686275);(139.0395191,3.254331919);(147.0446045,1.254677862);(151.0395191,2.154673093);(229.0500838,1.755233596);(243.0657338,19.11585079);(245.0813839,3.317466047);(257.0449984,1.341712049);(259.0606485,9.409416066);(269.0449984,1.374167377);(275.0555631,1.353256867);(287.0555631,3.31910914);(289.0712131,4.554870325);(299.0555631,4.318362946);(301.0712131,3.621926328);(395.1130779,2.020386701);(409.0923425,1.287326432);(419.0766924,1.505824585);(439.1029072,1.831916209);(439.1029072,1.233769732);(441.1185573,1.699335818);(453.1185573,1.313174356);(491.0978218,1.306216796);(517.1134719,1.706665845);(519.1291219,1.696895015);(561.1396866,3.494580055);(561.1396866,2.125678107)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0289544,3.217526446);(125.023869,0.4191451347);(137.023869,1.064931362);(151.0395191,0.9249244305);(167.0344337,1.268488117);(181.0500838,0.8481354435);(245.0449984,0.2532332845);(271.0606485,0.2981532924);(287.0555631,0.801753826);(289.0712131,2.325217244);(331.0817778,0.2628520244);(395.0766924,1.036475684);(409.055957,0.3034361195);(409.0923425,1.178919436);(411.0716071,1.457380636);(413.0872571,0.3454545534);(423.0716071,0.6079369641);(425.0872571,5.740696427);(427.1029072,1.696630272);(439.1029072,1.091525882);(455.0978218,0.8019689086);(467.0978218,1.830294891);(467.0978218,0.3308947997);(469.1134719,1.483912173);(507.1291219,0.4495661064);(519.1291219,0.3261005044);(535.1240366,1.1112704);(545.1083865,0.2905365646);(547.1240366,1.819092169);(559.1240366,7.742425213);(577.1346012,58.67112169)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,4.397234726);(121.0289544,2.515544506);(125.023869,2.864922272);(133.0289544,1.421786096);(137.023869,7.419433102);(149.023869,1.836060079);(151.0395191,13.34349046);(163.0395191,2.609153724);(165.0551691,2.913350494);(167.0708192,2.057053669);(169.0864693,1.198259214);(245.0449984,1.608850885);(271.0606485,1.52579716);(287.0555631,1.798499215);(289.0712131,6.364069105);(303.0504777,1.763348569);(395.0766924,1.805136088);(411.0716071,1.360612089);(425.0872571,7.378042442);(439.1029072,1.592919319);(451.1029072,1.904385473);(453.0821717,0.9953189174);(455.0978218,5.218663738);(467.0978218,1.550269359);(469.1134719,2.122309629);(519.1291219,1.025320882);(533.1083865,1.052754807);(535.1240366,3.372244841);(547.1240366,1.109487271);(559.1240366,5.465867151);(577.1346012,8.409814718)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(83.01330434,1.292862779);(107.0133043,3.971568651);(109.0289544,8.725853279);(121.0289544,4.119434361);(125.023869,34.41441365);(129.0551691,1.675424669);(131.0708192,1.675424669);(137.023869,2.536065361);(149.023869,0.9992462556);(149.0602545,1.13028067);(151.0395191,5.456679532);(165.0551691,1.266296962);(179.0344337,2.822916739);(181.0500838,1.565635469);(243.0293483,0.9807888824);(271.0606485,2.624985203);(285.039913,3.383376089);(287.0555631,1.431453851);(287.0555631,0.9417575496);(289.0712131,3.372353883);(393.0610424,1.203997756);(395.0766924,1.819843275);(407.0403069,0.9943044089);(407.0766924,0.9826154422);(409.055957,1.360366892);(409.0923425,0.9952969711);(469.1134719,1.26476489);(507.1291219,0.9145211698);(533.1083865,1.320402767);(535.1240366,2.355468498);(559.1240366,2.401599427)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(451.10236,7.91);(451.10236,7.91);(451.10236,7.91);(451.10236,7.91);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(469.11292,28.54);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(561.13914,24.96);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(117.09101,7.31);(117.09101,7.31);(123.04406,28.19);(123.04406,28.19);(135.04406,14.06);(151.03897,17.52);(153.05462,14.98);(153.05462,14.98);(153.05462,14.98);(179.03389,10.93);(181.04954,16.63);(269.04445,8.49);(287.05501,17.6);(287.05501,17.6);(287.05501,17.6);(287.05501,17.6);(289.07066,52.32);(289.07066,52.32);(289.07066,52.32);(289.07066,52.32);(289.07066,52.32);(289.07066,52.32);(291.08631,17.51);(291.08631,17.51);(291.08631,17.51);(293.10196,20.91);(293.10196,20.91);(295.11761,40.33);(295.11761,40.33);(295.11761,40.33);(303.08631,9.67);(303.08631,9.67);(303.08631,9.67);(305.10196,7.53);(305.10196,7.53);(305.10196,7.53);(305.10196,7.53);(305.10196,7.53);(425.08671,10.3);(425.08671,10.3);(425.08671,10.3);(425.08671,10.3);(425.08671,10.3);(425.08671,10.3);(427.10236,15.35);(427.10236,15.35);(427.10236,15.35);(427.10236,15.35);(427.10236,15.35);(427.10236,15.35);(427.10236,15.35);(429.11801,7.61);(429.11801,7.61);(429.11801,7.61);(451.10236,23.67);(451.10236,23.67);(451.10236,23.67);(451.10236,23.67);(453.11801,19.16);(453.11801,19.16);(453.11801,19.16);(453.11801,19.16);(453.11801,19.16);(453.11801,19.16);(455.09727,21.69);(455.09727,21.69);(455.09727,21.69);(455.09727,21.69);(455.09727,21.69);(455.09727,21.69);(457.11292,39.17);(457.11292,39.17);(457.11292,39.17);(457.11292,39.17);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(469.11292,12.91);(471.12857,11.64);(471.12857,11.64);(471.12857,11.64);(521.14422,8.87);(521.14422,8.87);(521.14422,8.87);(521.14422,8.87);(521.14422,8.87);(523.15987,27.22);(523.15987,27.22);(523.15987,27.22);(523.15987,27.22);(523.15987,27.22);(523.15987,27.22);(523.15987,27.22);(533.14422,9.64);(533.14422,9.64);(533.14422,9.64);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(551.15479,13.3);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(561.13914,15.89);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(95.04914,12.14);(95.04914,12.14);(107.04914,56.02);(111.04406,7.55);(111.04406,7.55);(115.07536,8.05);(123.04406,100.0);(123.04406,100.0);(125.05971,15.28);(127.03897,7.28);(139.03897,17.82);(139.03897,17.82);(139.03897,17.82);(139.03897,17.82);(153.05462,12.05);(153.05462,12.05);(153.05462,12.05);(301.07066,12.87);(301.07066,12.87);(303.08631,8.93);(303.08631,8.93);(303.08631,8.93);(425.08671,13.7);(425.08671,13.7);(425.08671,13.7);(425.08671,13.7);(425.08671,13.7);(425.08671,13.7);(427.10236,25.31);(427.10236,25.31);(427.10236,25.31);(427.10236,25.31);(427.10236,25.31);(427.10236,25.31);(427.10236,25.31);(429.11801,8.6);(429.11801,8.6);(429.11801,8.6);(435.10744,7.54);(453.11801,10.76);(453.11801,10.76);(453.11801,10.76);(453.11801,10.76);(453.11801,10.76);(453.11801,10.76);(457.11292,19.4);(457.11292,19.4);(457.11292,19.4);(457.11292,19.4);(499.10236,8.32);(503.09727,11.45);(503.09727,11.45);(503.09727,11.45);(507.12857,13.8);(507.12857,13.8);(519.12857,8.51);(519.12857,8.51);(519.12857,8.51);(519.12857,8.51);(521.14422,18.31);(521.14422,18.31);(521.14422,18.31);(521.14422,18.31);(521.14422,18.31);(523.15987,14.54);(523.15987,14.54);(523.15987,14.54);(523.15987,14.54);(523.15987,14.54);(523.15987,14.54);(523.15987,14.54);(533.10784,10.54);(533.10784,10.54);(533.10784,10.54);(533.10784,10.54);(535.12349,8.21);(535.12349,8.21);(535.12349,8.21);(535.12349,8.21);(537.13914,11.36);(537.13914,11.36);(537.13914,11.36);(537.13914,11.36);(537.13914,11.36);(547.12349,7.36);(547.12349,7.36);(547.12349,7.36);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(551.15479,8.64);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(561.13914,14.12);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52);(579.1497,16.52)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,6.48);(109.0295,6.48);(125.02442,6.98);(425.08781,9.5);(425.08781,9.5);(427.10346,13.07);(427.10346,13.07);(427.10346,13.07);(437.08781,8.34);(437.08781,8.34);(437.08781,8.34);(449.08781,9.83);(449.08781,9.83);(451.10346,19.67);(451.10346,19.67);(451.10346,19.67);(451.10346,19.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(455.09837,13.67);(467.09837,13.33);(467.09837,13.33);(503.13476,7.17);(507.12967,10.21);(507.12967,10.21);(507.12967,10.21);(507.12967,10.21);(507.12967,10.21);(507.12967,10.21);(515.09837,6.55);(515.09837,6.55);(515.09837,6.55);(515.09837,6.55);(515.09837,6.55);(517.11402,9.78);(517.11402,9.78);(517.11402,9.78);(517.11402,9.78);(517.11402,9.78);(519.09329,11.55);(519.09329,11.55);(519.12967,10.98);(519.12967,10.98);(519.12967,10.98);(519.12967,10.98);(521.14532,19.1);(521.14532,19.1);(527.09837,12.91);(527.09837,12.91);(527.09837,12.91);(529.11402,8.9);(529.11402,8.9);(529.11402,8.9);(531.12967,58.92);(531.12967,58.92);(531.12967,58.92);(531.12967,58.92);(531.12967,58.92);(531.12967,58.92);(531.12967,58.92);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(535.12459,13.52);(545.10894,19.0);(545.10894,19.0);(545.10894,19.0);(545.10894,19.0);(545.10894,19.0);(545.10894,19.0);(545.10894,19.0);(547.12459,13.29);(547.12459,13.29);(547.12459,13.29);(547.12459,13.29);(547.12459,13.29);(547.12459,13.29);(547.12459,13.29);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(549.14024,28.88);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(559.12459,100.0);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73);(577.13515,85.73)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(123.04515,86.12);(123.04515,86.12);(149.02442,33.75);(151.04007,26.45);(167.03498,52.04);(167.03498,52.04);(177.01933,36.17);(179.03498,67.12);(181.05063,27.46);(245.04555,26.44);(245.04555,26.44);(245.04555,26.44);(259.0612,53.33);(259.0612,53.33);(259.0612,53.33);(259.0612,53.33);(259.0612,53.33);(269.04555,38.19);(271.0612,45.5);(271.0612,45.5);(271.0612,45.5);(273.07685,30.07);(273.07685,30.07);(273.07685,30.07);(275.0925,23.82);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(287.05611,65.61);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(289.07176,100.0);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(291.08741,50.01);(411.07216,22.63);(411.07216,22.63);(411.07216,22.63);(411.07216,22.63);(411.07216,22.63);(425.08781,51.6);(425.08781,51.6);(439.10346,23.51);(439.10346,23.51);(451.10346,23.04);(451.10346,23.04);(451.10346,23.04);(451.10346,23.04);(489.08272,27.1);(489.08272,27.1);(493.11402,33.52);(493.11402,33.52);(503.13476,34.55);(507.12967,26.51);(507.12967,26.51);(507.12967,26.51);(507.12967,26.51);(507.12967,26.51);(507.12967,26.51);(519.12967,38.61);(519.12967,38.61);(519.12967,38.61);(519.12967,38.61);(533.10894,22.29);(533.10894,22.29);(533.10894,22.29);(533.10894,22.29);(533.10894,22.29);(533.10894,22.29);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(535.12459,54.5);(547.12459,29.5);(547.12459,29.5);(547.12459,29.5);(547.12459,29.5);(547.12459,29.5);(547.12459,29.5);(547.12459,29.5);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(549.14024,39.17);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55);(559.12459,43.55)

Food Sources

	Name	Group
	Beer	Beverages, Alcoholic	Publications	Show
	Strawberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Procyanidin dimer B3