PhytoHub: Showing entry for Procyanidin dimer B7

Procyanidin dimer B7

Identification

PhytoHub ID

PHUB000281

Name

Procyanidin dimer B7

Systematic Name

Not Available

Synonyms

Epicatechin-(4,6)-catechin

CAS Number

Not Available

Average Mass

578.526

Monoisotopic Mass

578.142426277

Chemical Formula

C₃₀H₂₆O₁₂

IUPAC Name

(2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

InChI Key

OHIUVDQGXUITJQ-RRZQRCDDSA-N

InChI Identifier

InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1

SMILES

OC1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(C=C1O)[C@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.40e-01 g/l
LogS (ALOGPS): -3.62
LogP (ALOGPS): 2.22
Hydrogen Acceptors: 12
Hydrogen Donors: 10
Rotatable Bond Count: 3
Polar Surface Area: 220.75999999999996
Refractivity: 146.8569
Polarizability: 56.10575619713076
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.2146576420773325
pKa (strongest acidic): 8.552048816378782
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 13990893

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: Flavans
Direct Parent Name: Catechins
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Catechols", "Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechin", "Catechol", "Chromane", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Isochromane", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "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	(108.020578,0.7911467047);(109.0284026,1.120576197);(122.0362272,0.8819456412);(137.0233167,0.9730896118);(151.0389659,0.8386465377);(152.0467905,0.893332032);(287.0550066,1.080227677);(289.0706558,1.046968219);(409.0917824,0.8330830225);(410.099607,2.40426036);(411.1074316,1.222906778);(424.0788719,1.019957719);(425.0866965,2.022466579);(426.0945211,3.864672315);(427.0979193,0.9752141295);(427.1023457,1.049078337);(438.0945211,1.224425701);(439.1023457,2.504699203);(440.1101703,3.15970126);(441.11357,0.8336387231);(455.0972598,1.007697126);(469.112909,0.9463370425);(546.1156477,1.012724404);(547.1234723,0.852145508);(548.1312969,3.24298983);(549.1346947,1.077801385);(549.1391215,1.849366145);(550.1469461,1.482993217);(560.1312969,2.085412196);(561.1391215,2.355278414);(562.1425192,0.8094903511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8290337185);(73.04679982,4.621652989);(75.06244902,0.9052863821);(89.04171392,1.774726924);(91.05736312,0.8318045961);(108.020578,0.8307198651);(109.0284026,1.176627422);(110.0362272,0.7029259552);(137.0233167,1.021763557);(468.1234816,0.7927200687);(482.1391308,1.387363038);(496.1183957,0.7713227804);(497.1262203,2.906884031);(498.1290488,0.9813840906);(498.1340449,2.651191617);(499.1368749,0.8954583071);(510.1340449,0.9104037875);(511.1418695,2.107550393);(512.1447178,0.7357476466);(512.1496941,1.625545857);(513.1575187,0.8485626838);(527.1367836,0.7950990541);(541.1524328,0.8825631742);(620.1708207,2.119564393);(621.1737592,0.8854782836);(621.1786453,1.130735709);(622.1864699,1.021951408);(632.1708207,1.001175175);(633.1786453,1.57568688);(635.1579102,4.732700135);(636.1608486,1.978217338)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8290337185);(73.04679982,4.621652989);(75.06244902,0.9052863821);(89.04171392,1.774726924);(91.05736312,0.8318045961);(108.020578,0.8307198651);(109.0284026,1.176627422);(110.0362272,0.7029259552);(137.0233167,1.021763557);(468.1234816,0.7927200687);(482.1391308,1.387363038);(496.1183957,0.7713227804);(497.1262203,2.906884031);(498.1290488,0.9813840906);(498.1340449,2.651191617);(499.1368749,0.8954583071);(510.1340449,0.9104037875);(511.1418695,2.107550393);(512.1447178,0.7357476466);(512.1496941,1.625545857);(513.1575187,0.8485626838);(527.1367836,0.7950990541);(541.1524328,0.8825631742);(620.1708207,2.119564393);(621.1737592,0.8854782836);(621.1786453,1.130735709);(622.1864699,1.021951408);(632.1708207,1.001175175);(633.1786453,1.57568688);(635.1579102,4.732700135);(636.1608486,1.978217338)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.260920447);(109.0284026,0.956765654);(122.0362272,1.1818656);(123.0440518,1.279172784);(137.0233167,0.934744149);(482.1391308,1.768307537);(483.1469554,0.886357846);(496.1183957,0.9133994627);(497.1262203,1.741222417);(498.1340449,3.343830779);(499.1368749,1.129401975);(499.1418695,0.7672412672);(510.1340449,0.8328684341);(511.1418695,2.346401677);(512.1447178,0.8191308344);(512.1496941,2.763967412);(513.1525439,0.9653180473);(513.1575187,0.7669139916);(527.1367836,0.7858063211);(541.1524328,0.8065334901);(578.1418602,0.9173724918);(618.1551715,0.8132772978);(620.1708207,2.80907097);(621.1737592,1.173529499);(621.1786453,1.417784544);(622.1864699,1.416890694);(632.1708207,1.686755787);(633.1786453,2.022072702);(634.1815958,0.8676880074);(635.1579102,4.329635492);(636.1608486,1.809740688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.994362769);(109.0284026,0.9884290992);(121.0284026,3.165589651);(122.0362272,3.627684584);(123.0440518,2.939824994);(137.0233167,0.8583352839);(138.0311413,1.352328605);(482.1391308,1.365320795);(496.1183957,0.8494612247);(497.1262203,1.600514049);(498.1340449,3.14683601);(499.1368749,1.062865629);(510.1340449,0.7647872036);(511.1418695,2.154599579);(512.1447178,0.7521725576);(512.1496941,2.538032205);(513.1525439,0.8864099777);(527.1367836,0.7215720927);(541.1524328,0.7406049591);(578.1418602,0.8423836395);(618.1551715,0.7047499934);(620.1708207,2.26227743);(621.1737592,0.9450986921);(621.1786453,1.177444789);(622.1864699,1.014562264);(632.1708207,1.685988789);(633.1737701,0.7232187032);(633.1786453,1.856782253);(634.1815958,0.7967605178);(635.1579102,3.975717755);(636.1608486,1.661806912)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.766323435);(109.0284026,0.9131540806);(121.0284026,2.926345084);(122.0362272,3.349579355);(123.0440518,2.71593905);(137.0233167,0.7929677178);(138.0311413,1.249340378);(468.1234816,1.170865406);(482.1391308,1.740305394);(483.1469554,0.885188778);(496.1183957,0.9387473161);(497.1262203,1.727373343);(498.1340449,3.396589538);(499.1368749,1.147221611);(499.1418695,0.8911097247);(510.1340449,0.8409013092);(511.1418695,1.978001045);(512.1447178,0.6905218582);(512.1496941,2.413723719);(513.1525439,0.8429951299);(578.1418602,0.7782308902);(618.1551715,0.7125487332);(620.1708207,2.392728749);(621.1737592,0.999596593);(621.1786453,1.374854553);(622.1864699,1.085659783);(632.1708207,1.430918705);(633.1786453,1.715376745);(634.1815958,0.7360822528);(635.1579102,3.67294214);(636.1608486,1.535249988)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.919271968);(109.0284026,0.9636418779);(121.0284026,3.086839519);(122.0362272,3.536077222);(123.0440518,2.866101858);(137.0233167,0.8368104758);(138.0311413,1.318415734);(482.1391308,1.836525942);(483.1469554,0.9341303888);(496.1183957,0.8281589548);(497.1262203,1.560377336);(498.1340449,3.067921578);(499.1368749,1.036211734);(510.1340449,0.8873942897);(511.1418695,2.087363657);(512.1447178,0.7287004399);(512.1496941,2.547177204);(513.1525439,0.8896038766);(527.1367836,0.7034769484);(541.1524328,0.7220325202);(578.1418602,0.821258857);(618.1551715,0.7280697753);(620.1708207,2.376658848);(621.1737592,0.9928831623);(621.1786453,1.269242456);(622.1864699,1.183410339);(632.1708207,1.510033429);(633.1786453,1.810219001);(634.1815958,0.7767798441);(635.1579102,3.876017133);(636.1608486,1.620133133)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8751886815);(73.04679982,4.879672729);(75.06244902,0.9556865752);(89.04171392,1.406742582);(108.020578,0.8569614682);(109.0284026,1.104060132);(110.0362272,0.874947011);(121.0284026,1.658393639);(122.0362272,1.35843959);(123.0440518,1.321281736);(289.0706558,0.7343981441);(410.099607,0.8825792213);(426.0945211,0.6989530612);(482.1391308,0.9026793074);(497.1262203,3.164613239);(498.1290488,1.068395248);(498.1340449,1.619796499);(511.1418695,1.777604588);(512.1496941,2.629368338);(513.1525439,0.9183092026);(513.1575187,1.010373641);(527.1367836,0.7081559924);(541.1524328,0.9284852177);(548.1312969,0.8395982071);(561.1391215,1.978649406);(620.1708207,1.380641114);(621.1786453,0.9040149699);(632.1708207,1.014933159);(633.1786453,0.8255358811);(635.1579102,2.630941093);(636.1608486,1.099704849)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.84056183);(109.0284026,0.8334309411);(122.0362272,1.464330312);(123.0440518,1.755117521);(179.0522772,4.891072514);(180.0544211,0.7521471177);(181.0679264,0.8337869205);(194.075751,1.922216456);(195.0471913,0.9409198024);(195.0835756,1.381744146);(209.0628405,0.9189024139);(210.0706651,0.8776585344);(224.0863143,0.7082535925);(410.099607,1.43275242);(411.1074316,0.9628917676);(425.0866965,1.54607427);(426.0945211,1.718998518);(438.0945211,0.7596007801);(439.1023457,2.13851305);(440.1101703,2.153158431);(482.1391308,0.6814129435);(498.1340449,0.8724564452);(578.1418602,0.7991158713);(620.1708207,1.673015613);(621.1737592,0.6989261558);(621.1786453,1.19692614);(622.1864699,0.8808684241);(632.1708207,1.430198901);(633.1786453,1.754968664);(634.1815958,0.7530714704);(635.1579102,1.622434536)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.740334244);(109.0284026,0.8040238109);(121.0284026,1.223352954);(122.0362272,0.9931879133);(123.0440518,1.694163145);(179.0522772,4.929778476);(180.0544211,0.7580993047);(181.0679264,0.8043672298);(193.0679264,1.411795286);(194.075751,2.022631216);(195.0471913,0.9091499771);(195.0835756,1.332124302);(209.0628405,0.8864794721);(210.0706651,0.8452766638);(224.0863143,0.6832632728);(410.099607,1.382198577);(411.1074316,0.9289166868);(425.0866965,1.49152193);(426.0945211,1.658344646);(438.0945211,0.7327987046);(439.1023457,2.06305685);(440.1101703,2.077185478);(498.1340449,0.8416723225);(578.1418602,0.7709195285);(620.1708207,1.516942418);(621.1786453,1.154693291);(622.1864699,0.8497874896);(632.1708207,1.379735158);(633.1786453,1.693045606);(634.1815958,0.7264997778);(635.1579102,1.561921754)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.7934424);(108.020578,0.6510231909);(109.0284026,0.9221059599);(121.0284026,2.954811091);(122.0362272,3.382637785);(123.0440518,2.742564085);(137.0233167,0.80074138);(138.0311413,1.261587976);(181.0679264,0.7288108278);(193.0679264,0.6760689491);(195.0835756,0.8455290575);(426.0945211,0.6797202338);(482.1391308,1.087256426);(497.1262203,1.257963728);(498.1340449,2.077700677);(499.1368749,0.7017577753);(510.1340449,0.713470333);(511.1418695,1.475664994);(512.1496941,1.981777281);(513.1525439,0.6921374566);(578.1418602,0.7858600836);(618.1551715,0.6966877369);(620.1708207,2.274217569);(621.1737592,0.9500868554);(621.1786453,1.358050342);(622.1864699,1.147355375);(632.1708207,1.444946361);(633.1786453,1.732193015);(634.1815958,0.7432982525);(635.1579102,3.708948917);(636.1608486,1.55030043)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.832658566);(108.020578,0.6601626789);(109.0284026,0.9350510846);(121.0284026,2.995968234);(122.0362272,3.430449836);(123.0440518,2.781065987);(137.0233167,0.8119827095);(138.0311413,1.27929897);(181.0679264,0.7390423494);(195.0835756,0.8573991456);(426.0945211,0.6892625896);(468.1234816,0.6299647164);(482.1391308,1.102520041);(497.1262203,2.32180379);(498.1290488,0.7838569672);(498.1340449,2.106868794);(499.1368749,0.7116095085);(510.1340449,0.7234864947);(511.1418695,1.496381341);(512.1496941,0.975291618);(578.1418602,0.7968924998);(618.1551715,0.7064682935);(620.1708207,2.306144518);(621.1737592,0.963424794);(621.1786453,1.377115538);(622.1864699,1.163462697);(632.1708207,1.46523146);(633.1786453,1.75651067);(634.1815958,0.7537331579);(635.1579102,3.76101756);(636.1608486,1.572064558)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.013857027);(89.04171392,1.500570232);(91.05736312,0.7033088859);(108.020578,0.7023917222);(109.0284026,0.9948640883);(121.0284026,3.186029056);(122.0362272,3.65147154);(123.0440518,2.958964193);(137.0233167,0.8639233207);(138.0311413,1.361132696);(554.1786546,1.049456821);(569.1657441,1.214341652);(570.1735687,2.005656442);(571.1760599,0.8487399162);(582.1735687,0.6846773849);(583.1813933,1.585000106);(584.183908,0.688709602);(584.1892179,2.190341812);(585.1917339,0.9520695072);(613.1919566,0.6635890864);(649.1735594,1.001709974);(650.181384,1.093610351);(692.2103445,1.592496333);(693.2129796,0.8013130843);(693.2181691,0.8495562186);(694.2259937,0.8704904906);(704.2103445,0.7521113117);(705.2181691,1.183698581);(707.197434,7.110673246);(708.2000692,3.5795511);(709.1999945,1.51930075)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.853567193);(89.04171392,1.420763476);(91.05736312,0.6659039051);(109.0284026,0.9419529522);(121.0284026,3.017908369);(122.0362272,3.455944825);(123.0440518,2.801593796);(137.0233167,0.8179761759);(138.0311413,1.288741826);(151.0389659,0.666298942);(540.1630054,1.080396876);(554.1786546,0.9936422097);(568.1579195,0.6945911546);(569.1657441,1.3793384);(570.1735687,2.350680569);(571.1760599,0.9947448562);(571.1813933,0.6798662899);(583.1813933,1.500703007);(584.1892179,2.073850047);(585.1917339,0.9014343704);(649.1735594,0.9484347448);(650.181384,1.035447465);(692.2103445,1.636668519);(693.2129796,0.8235396666);(693.2181691,0.9621344283);(694.2259937,0.791426196);(704.2103445,0.7121108087);(705.2181691,1.120744417);(707.197434,6.732497167);(708.2000692,3.389175231);(709.1999945,1.438497824)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.032458047);(89.04171392,1.5098315);(91.05736312,0.7076495905);(122.0362272,0.7247172957);(123.0440518,1.063554695);(179.0522772,5.205883484);(180.0544211,0.8005586191);(181.0679264,0.8901140013);(194.075751,2.059746806);(195.0471913,1.001481545);(195.0835756,1.476906933);(209.0628405,0.9809795336);(210.0706651,0.9399190101);(224.0863143,0.9131432834);(482.1391308,1.588857632);(483.1469554,1.111003496);(497.1262203,1.465656307);(498.1340449,1.91877011);(510.1340449,0.7199052586);(511.1418695,2.026750467);(512.1496941,2.040623088);(513.1525439,0.7126894065);(649.1735594,1.007892361);(650.181384,1.100359931);(692.2103445,0.9001912171);(693.2181691,0.8186617825);(704.2103445,0.7196472573);(705.2181691,1.184893215);(707.197434,5.122252855);(708.2000692,2.578569597);(709.1999945,1.094445256)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.922323096);(89.04171392,1.454996375);(121.0284026,0.8892608176);(179.0522772,5.242194106);(180.0544211,0.8061424517);(181.0679264,0.857786213);(193.0679264,1.508572566);(194.075751,2.163492716);(195.0471913,0.9667656822);(195.0835756,2.007601225);(209.0628405,0.9453516268);(210.0706651,0.9041440134);(223.0784897,0.9153652893);(224.0863143,0.8799791014);(482.1391308,1.53115238);(483.1469554,1.070653287);(497.1262203,1.412425567);(498.1340449,1.849082864);(510.1340449,0.6937592315);(511.1418695,1.953141514);(512.1496941,1.966510299);(513.1525439,0.6868054498);(649.1735594,0.9712870147);(650.181384,1.060396282);(692.2103445,0.8674974374);(693.2181691,0.7889290463);(704.2103445,0.6935106005);(705.2181691,1.141859427);(707.197434,4.932857422);(708.2000692,2.483226919);(709.1999945,1.053978114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.047781346);(73.04679982,5.845100692);(74.05462442,0.7500444935);(75.06244902,1.144153926);(89.04171392,2.243003782);(91.05736312,1.051283343);(109.0284026,1.02604071);(468.1234816,0.8761308233);(482.1391308,1.121919563);(497.1262203,0.7351196794);(498.1340449,1.031540855);(569.1657441,5.746144016);(570.1682339,2.430751703);(571.1675115,0.9811351373);(583.1813933,1.396976092);(584.1892179,2.577691292);(585.1917339,1.120437579);(585.1970425,1.090709888);(599.1763074,0.6822220557);(613.1919566,0.9895539142);(620.1708207,1.510335085);(621.1786453,0.8284948539);(632.1708207,0.8585052176);(633.1786453,2.797225637);(634.1815958,1.2003125);(649.1735594,1.224174117);(650.181384,0.8891534961);(651.1892086,0.6697228234);(707.197434,5.651992728);(708.2000692,2.845243494);(709.1999945,1.207632033)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.031173958);(89.04171392,1.509192165);(91.05736312,0.7073499375);(108.020578,0.706427504);(109.0284026,1.000580349);(121.0284026,3.204183899);(122.0362272,3.672603386);(123.0440518,2.975965723);(137.0233167,0.8688872259);(138.0311413,1.368953453);(554.1786546,1.055486759);(569.1657441,1.221318981);(570.1735687,2.017180484);(571.1760599,0.8536165811);(582.1735687,0.6886113841);(583.1813933,1.594107153);(584.183908,0.6926667694);(584.1892179,2.202927014);(585.1917339,0.9575398802);(613.1919566,0.6674019171);(649.1735594,1.00746557);(650.181384,1.099893985);(692.2103445,1.601646451);(693.2129796,0.8059172455);(693.2181691,0.8544375738);(694.2259937,0.7722335519);(704.2103445,0.7564327708);(705.2181691,1.190499841);(707.197434,7.151529543);(708.2000692,3.60011838);(709.1999945,1.528030303)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.42071093);(89.04171392,1.703138852);(91.05736312,0.7982516663);(109.0284026,0.6896631661);(137.0233167,0.9805481547);(151.0389659,0.6695592092);(540.1630054,0.6805022554);(554.1786546,1.191127644);(569.1657441,1.378271008);(570.1735687,2.276408885);(571.1760599,0.9633150753);(582.1735687,0.7771050165);(583.1813933,1.798966288);(584.183908,0.7816815604);(584.1892179,2.486025751);(585.1917339,1.080593585);(585.1970425,0.7243155122);(613.1919566,0.7531699152);(633.1786453,0.7062916193);(649.1735594,1.136935239);(650.181384,1.241241654);(692.2103445,1.951273388);(693.2129796,0.9818426987);(693.2181691,0.9642415739);(694.2259937,1.076539753);(704.2103445,0.8536421477);(705.2181691,1.343491293);(706.2208209,0.69125909);(707.197434,8.07057451);(708.2000692,4.062770552);(709.1999945,1.724397884)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.950816239);(89.04171392,1.469182834);(91.05736312,0.6885977879);(108.020578,0.6876998085);(109.0284026,0.9740545359);(121.0284026,3.119924627);(122.0362272,3.574556179);(123.0440518,2.897071598);(137.0233167,0.8458526537);(138.0311413,1.332661911);(554.1786546,1.027505354);(569.1657441,1.188941292);(570.1735687,1.963704166);(571.1760599,0.8309868402);(582.1735687,0.6703560016);(583.1813933,1.386490053);(584.183908,0.6024535953);(584.1892179,1.862015228);(585.1917339,0.8093567454);(649.1735594,0.9807572267);(650.181384,1.070735325);(692.2103445,1.559186118);(693.2129796,0.7845520344);(693.2181691,0.9664990259);(694.2259937,0.8663188349);(704.2103445,0.7363794143);(705.2181691,1.158939181);(706.2208209,0.59630252);(707.197434,6.961939434);(708.2000692,3.504677701);(709.1999945,1.487521566)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.935258885);(89.04171392,1.461436979);(91.05736312,0.6849673485);(108.020578,0.6840741035);(109.0284026,0.9689191056);(121.0284026,3.103608003);(122.0362272,3.555578043);(123.0440518,2.881797597);(137.0233167,0.841393132);(138.0311413,1.325635823);(554.1786546,1.022088119);(569.1657441,1.182672931);(570.1735687,1.953351085);(571.1760599,0.8266056943);(582.1735687,0.6668217369);(583.1813933,1.379180171);(584.183908,0.5992773271);(584.1892179,1.852198273);(585.1917339,0.8050896382);(649.1735594,0.9755864583);(650.181384,1.065090172);(692.2103445,1.550965745);(693.2129796,0.780415703);(693.2181691,0.9614034299);(694.2259937,0.861751411);(704.2103445,0.7324970597);(705.2181691,1.152828998);(706.2208209,0.5931586816);(707.197434,6.925234554);(708.2000692,3.486200267);(709.1999945,1.479679024)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.204781528);(108.020578,0.6411755299);(109.0284026,0.9081577826);(121.0284026,2.910455685);(122.0362272,3.33113022);(123.0440518,2.701078863);(137.0233167,0.7886290162);(138.0311413,1.242504645);(554.1786546,1.086371174);(568.1579195,0.6983102306);(569.1657441,1.315724994);(570.1735687,2.58690532);(571.1760599,1.094708824);(583.1813933,1.665587104);(584.183908,0.7237260284);(584.1892179,2.06113734);(585.1917339,0.8959085749);(599.1763074,0.6547118812);(649.1735594,1.044678252);(650.181384,1.257223878);(692.2103445,1.847007616);(693.2129796,0.9293781964);(693.2181691,0.9613080198);(694.2259937,0.729523787);(704.2103445,1.390257026);(705.2129953,0.7151126322);(705.2181691,1.515734662);(706.2208209,0.779882511);(707.197434,6.490950195);(708.2000692,3.267579188);(709.1999945,1.386887733)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.650942851);(108.020578,0.6178130874);(109.0284026,0.875067337);(121.0284026,2.80518919);(122.0362272,3.208972842);(123.0440518,2.602659949);(137.0233167,0.7598938273);(138.0311413,1.19723164);(181.0679264,0.6916326084);(195.0835756,0.9244356327);(498.1340449,0.7466315706);(554.1786546,0.9230862756);(569.1657441,1.068116468);(570.1735687,1.764144935);(571.1760599,0.7465387353);(583.1813933,1.245589557);(584.1892179,1.672790021);(585.1917339,0.7271067747);(649.1735594,0.978731731);(650.181384,1.18010508);(692.2103445,2.029223624);(693.2129796,1.021065737);(693.2181691,1.145203695);(694.2259937,1.031249304);(704.2103445,1.218315107);(705.2129953,0.62667011);(705.2181691,1.460506004);(706.2208209,0.7514660175);(707.197434,6.254440154);(708.2000692,3.148518764);(709.1999945,1.336353857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.654437721);(108.020578,0.6186275811);(109.0284026,0.8762209818);(121.0284026,2.808860049);(122.0362272,3.213230748);(123.0440518,2.606091165);(137.0233167,0.7608956331);(138.0311413,1.19881001);(181.0679264,0.6925444221);(195.0835756,0.9256543621);(498.1340449,0.7476158921);(554.1786546,0.9243032261);(569.1657441,1.069524619);(570.1735687,1.766470695);(571.1760599,0.7475229345);(583.1813933,1.24723168);(584.1892179,1.674995343);(585.1917339,0.7280653557);(649.1735594,0.9800220417);(650.181384,1.181660871);(692.2103445,2.031898851);(693.2129796,1.022411858);(693.2181691,1.146713474);(694.2259937,1.032608851);(704.2103445,1.219921273);(705.2129953,0.6274962803);(705.2181691,1.462431462);(706.2208209,0.7524567125);(707.197434,6.262685694);(708.2000692,3.152669612);(709.1999945,1.338115638)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.074787532);(109.0284026,0.9021535948);(110.0362272,0.7149398553);(122.0362272,1.114404865);(123.0440518,1.206157768);(137.0233167,0.8813890745);(359.0945304,0.7644079915);(361.1101796,0.7733298669);(554.1786546,1.491703029);(555.1864792,0.7477121762);(568.1579195,0.7705923938);(569.1657441,1.468990559);(570.1735687,2.821043835);(571.1760599,1.193789952);(583.1813933,1.967903539);(584.183908,0.85508768);(584.1892179,2.318108529);(585.1917339,1.007605494);(649.1735594,1.135215768);(650.181384,1.368785594);(692.2103445,2.353665036);(693.2129796,1.184318325);(693.2181691,1.187931428);(694.2259937,1.291924572);(704.2103445,1.413104813);(705.2129953,0.7268649493);(705.2181691,1.694018281);(706.2208209,0.8716137885);(707.197434,7.254428212);(708.2000692,3.651918122);(709.1999945,1.550016129)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.935967481);(109.0284026,0.8614232982);(122.0362272,1.064091879);(123.0440518,1.151702336);(137.0233167,0.8415962513);(359.0945304,0.7298966129);(361.1101796,0.7384156848);(540.1630054,1.111594674);(554.1786546,1.424355842);(555.1864792,0.7139545778);(568.1579195,0.8604058985);(569.1657441,1.590949169);(570.1735687,2.959654011);(571.1760599,1.252446054);(571.1813933,0.7357192157);(583.1813933,1.879056922);(584.183908,0.8164823083);(584.1892179,2.213450909);(585.1917339,0.962114271);(649.1735594,1.083963215);(650.181384,1.306987865);(692.2103445,2.379991305);(693.2129796,1.19756519);(693.2181691,1.296615678);(694.2259937,1.199882861);(704.2103445,1.349306167);(705.2181691,1.617536995);(706.2208209,0.8322622985);(707.197434,6.926906364);(708.2000692,3.487041865);(709.1999945,1.480036231)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.735092823);(109.0284026,0.8024859593);(122.0362272,0.9912882487);(123.0440518,1.072904524);(179.0522772,4.651674787);(180.0544211,0.7153326339);(181.0679264,0.8028287213);(194.075751,1.645909208);(195.0835756,1.833263825);(209.0628405,0.6957961857);(361.1101796,0.6878943493);(482.1391308,1.064545755);(497.1262203,1.231687313);(498.1340449,2.034301552);(499.1368749,0.6870994206);(510.1340449,0.6985673258);(511.1418695,1.444841223);(512.1496941,1.940381809);(570.1735687,0.6892371698);(649.1735594,1.009800016);(650.181384,1.217565642);(692.2103445,2.093638107);(693.2129796,1.053477847);(693.2181691,1.181556368);(694.2259937,1.063984676);(704.2103445,1.256988586);(705.2181691,1.506867449);(706.2208209,0.7753201131);(707.197434,4.523108577);(708.2000692,2.27695715);(709.1999945,0.9664291994)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.667859609);(109.0284026,0.7827594954);(122.0362272,0.9669207047);(123.0440518,1.046530714);(179.0522772,1.72892503);(181.0679264,0.7830938317);(193.0679264,1.586953473);(194.075751,1.603638127);(195.0835756,2.328452274);(209.0628405,0.6786923371);(361.1101796,0.6709847412);(482.1391308,1.038377417);(497.1262203,1.201410353);(498.1340449,1.984294975);(499.1368749,0.6702093532);(510.1340449,0.6813953578);(511.1418695,1.409324579);(512.1496941,1.892683938);(570.1735687,0.6722945529);(649.1735594,0.9849774214);(650.181384,1.187635816);(692.2103445,2.042172936);(693.2129796,1.027581578);(693.2181691,1.152511712);(694.2259937,1.03783013);(704.2103445,1.226089678);(705.2181691,1.469826095);(706.2208209,0.7562614317);(707.197434,6.294352313);(708.2000692,3.168610759);(709.1999945,1.344881681)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.742936067);(89.04171392,1.399264086);(108.020578,0.8524057072);(109.0284026,1.098190751);(110.0362272,0.8702956356);(121.0284026,0.7871539559);(122.0362272,1.356564029);(123.0440518,1.468254754);(359.0945304,0.9305131529);(361.1101796,0.9413737437);(468.1234816,0.7279223322);(482.1391308,0.7797942914);(570.1735687,1.356192131);(583.1813933,1.587761451);(584.183908,0.6899094538);(584.1892179,2.243268823);(585.1917339,0.9750751373);(585.1970425,0.8966262113);(613.1919566,0.8212751674);(620.1708207,0.7463042395);(633.1786453,1.966804701);(634.1815958,0.843972054);(649.1735594,1.2440326);(650.181384,1.358164501);(692.2103445,1.259881315);(694.2259937,0.7588599417);(704.2103445,0.9120627376);(705.2181691,0.7251779566);(707.197434,8.830808865);(708.2000692,4.445476609);(709.1999945,1.886833224)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.817891021);(109.0284026,0.9301763677);(121.0284026,2.980470744);(122.0362272,3.412444395);(123.0440518,2.766567411);(137.0233167,0.807749587);(138.0311413,1.272629581);(359.0945304,0.7005421979);(361.1101796,0.7087186564);(554.1786546,1.149487228);(568.1579195,0.7152409925);(569.1657441,1.34762518);(570.1735687,2.649625693);(571.1760599,1.1212504);(583.1813933,1.80348647);(584.183908,0.783645657);(584.1892179,2.124432059);(585.1917339,0.9234207066);(649.1735594,1.040369224);(650.181384,1.254424443);(692.2103445,1.891788925);(693.2129796,0.9519112774);(693.2181691,0.98461525);(694.2259937,0.9443993104);(704.2103445,1.409683839);(705.2129953,0.7251052876);(705.2181691,1.552484149);(706.2208209,0.7987910198);(707.197434,6.648325424);(708.2000692,3.346802724);(709.1999945,1.420513284)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.715664674);(109.0284026,0.8964317937);(121.0284026,2.873159458);(122.0362272,3.287836121);(123.0440518,2.666202962);(137.0233167,0.7784463638);(138.0311413,1.226461623);(361.1101796,0.6830080385);(540.1630054,1.028185227);(554.1786546,1.107786581);(568.1579195,0.8045480818);(569.1657441,1.472889162);(570.1735687,2.799520251);(571.1760599,1.18468175);(583.1813933,1.738060295);(584.183908,0.7552168668);(584.1892179,2.047362745);(585.1917339,0.8899212118);(649.1735594,1.002627117);(650.181384,1.208916924);(692.2103445,1.945799594);(693.2129796,0.9790883922);(693.2181691,1.099032987);(694.2259937,0.8789544349);(704.2103445,1.358543881);(705.2129953,0.698800202);(705.2181691,1.496163737);(706.2208209,0.769812792);(707.197434,6.407140078);(708.2000692,3.225388725);(709.1999945,1.368980459)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.660601508);(109.0284026,0.7806299425);(122.0362272,0.9642901282);(123.0440518,1.64562621);(179.0522772,2.114871848);(180.0601018,0.7098113466);(181.0679264,0.7809633693);(194.075751,1.961152554);(195.0471913,0.8838079758);(195.0835756,1.292692395);(209.0628405,0.8606864746);(210.0706651,0.819584151);(361.1101796,0.6691592795);(482.1391308,1.192032334);(483.1469554,0.8011114444);(497.1262203,1.285929539);(498.1340449,1.429752381);(511.1418695,1.778219275);(512.1496941,1.790390759);(570.1735687,0.7311558805);(649.1735594,0.9822977202);(650.181384,1.184404769);(692.2103445,1.308737141);(693.2181691,0.9007105314);(694.2259937,0.7331486597);(704.2103445,1.19019819);(705.2181691,1.460465732);(706.2208209,0.7514452964);(707.197434,6.27722808);(708.2000692,3.159990328);(709.1999945,1.341222835)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.586504716);(109.0284026,0.7588896803);(121.0284026,1.156165584);(122.0362272,0.9374349961);(123.0440518,1.014617343);(179.0522772,2.058385851);(181.0679264,0.7592138213);(193.0679264,1.330262167);(194.075751,1.90414943);(195.0471913,0.8602023966);(195.0835756,1.77689799);(209.0628405,0.8367166669);(210.0706651,0.7957620078);(482.1391308,1.158834663);(483.1469554,0.7788007798);(497.1262203,1.250116866);(498.1340449,1.389934293);(511.1418695,1.728696509);(512.1496941,1.740529022);(570.1735687,0.7107934531);(649.1735594,0.9549410832);(650.181384,1.151419523);(692.2103445,1.272289284);(693.2181691,0.8756260682);(694.2259937,0.7127307341);(704.2103445,1.061540395);(705.2181691,1.419792288);(706.2208209,0.730517816);(707.197434,6.102409544);(708.2000692,3.071985738);(709.1999945,1.303870263)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.810056221);(89.04171392,1.424356371);(109.0284026,0.867760049);(121.0284026,1.679158346);(122.0362272,1.375448579);(123.0440518,1.337825472);(138.0311413,0.6248097736);(359.0945304,0.9471995683);(361.1101796,0.9582549165);(468.1234816,0.7409757903);(482.1391308,0.7937779428);(570.1735687,1.467422322);(583.1813933,1.616233964);(584.183908,0.7022812465);(584.1892179,2.283496213);(585.1917339,0.99256066);(585.1970425,0.9127049496);(599.1763074,0.6376882882);(613.1919566,0.836002674);(620.1708207,0.7596873309);(633.1786453,2.016387486);(634.1815958,0.8652484346);(649.1735594,1.266341198);(650.181384,1.382519769);(651.1892086,0.6501331043);(692.2103445,0.9238594398);(704.2103445,1.083426539);(705.2181691,0.7381822012);(707.197434,8.989167234);(708.2000692,4.525195063);(709.1999945,1.920668838)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.704659898);(108.020578,0.6303320652);(109.0284026,0.8927991539);(121.0284026,2.861603937);(122.0362272,3.274425251);(123.0440518,2.655398621);(137.0233167,0.7752918402);(138.0311413,1.221491593);(181.0679264,0.7056474188);(195.0835756,0.8186560547);(554.1786546,0.9417911182);(569.1657441,1.089760111);(570.1735687,1.799892464);(571.1760599,0.7616661291);(582.1735687,0.6144350742);(583.1813933,1.270829405);(584.1892179,1.706686391);(585.1917339,0.7418404113);(649.1735594,0.9985641383);(650.181384,1.20401799);(692.2103445,1.956644778);(693.2129796,0.984545477);(693.2181691,1.168409386);(694.2259937,0.8900057704);(704.2103445,1.243002282);(705.2129953,0.6393685609);(705.2181691,1.490100784);(706.2208209,0.7666932545);(707.197434,6.381176215);(708.2000692,3.212318377);(709.1999945,1.363432895)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.685138212);(108.020578,0.6257824564);(109.0284026,0.8863551111);(121.0284026,2.841103664);(122.0362272,3.250636933);(123.0440518,2.636232493);(137.0233167,0.7696959413);(138.0311413,1.212675115);(181.0679264,0.7005541991);(193.0679264,0.6498571689);(195.0835756,0.8127471617);(554.1786546,0.9349934613);(569.1657441,1.081894444);(570.1735687,1.786901206);(571.1760599,0.7561685778);(583.1813933,1.261656816);(584.1892179,1.694367875);(585.1917339,0.736485958);(649.1735594,0.9913567053);(650.181384,1.195327633);(692.2103445,1.942522113);(693.2129796,0.9774392279);(693.2181691,1.159976045);(694.2259937,0.8835818896);(704.2103445,1.234030545);(705.2129953,0.6347537286);(705.2181691,1.479345539);(706.2208209,0.7611594185);(707.197434,6.335118182);(708.2000692,3.189132516);(709.1999945,1.353591913)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.688450416);(109.0284026,0.7618419999);(121.0284026,2.724447292);(122.0362272,3.305658231);(123.0440518,1.957332428);(137.0233167,0.8044113689);(138.0311413,1.385138622);(151.0389659,0.725632811);(540.1630054,0.748686818);(554.1786546,1.384950388);(555.1864792,0.7166936153);(568.1579195,0.6886734295);(569.1657441,1.198843328);(570.1735687,2.214530581);(571.1760599,0.9371298395);(583.1813933,1.687786241);(584.183908,0.7333719322);(584.1892179,2.068808083);(585.1917339,0.8992427947);(649.1735594,0.8763672837);(650.181384,1.054669103);(692.2103445,1.853777168);(693.2129796,0.9327845028);(693.2181691,1.134327271);(694.2259937,0.730076071);(704.2103445,1.206020516);(705.2181691,1.699556273);(706.2208209,0.8744632206);(707.197434,5.445175467);(708.2000692,2.741130574);(709.1999945,1.163442459)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.606309907);(109.0284026,0.8603341521);(121.0284026,2.758302872);(122.0362272,3.154600987);(123.0440518,2.558839926);(137.0233167,0.7470997761);(138.0311413,1.177074294);(181.0679264,0.6799878461);(195.0835756,0.7888871305);(359.0945304,0.6479420449);(361.1101796,0.6555045747);(540.1630054,0.9867821191);(554.1786546,0.9075446135);(569.1657441,1.217272785);(570.1735687,1.970552688);(571.1760599,0.8338849506);(583.1813933,1.224618027);(584.1892179,1.644625874);(585.1917339,0.714864747);(649.1735594,0.962253187);(650.181384,1.160236087);(692.2103445,2.003196735);(693.2129796,1.007969514);(693.2181691,1.270013801);(694.2259937,1.010095888);(704.2103445,1.197802787);(705.2181691,1.435916005);(706.2208209,0.7388138622);(707.197434,6.14913646);(708.2000692,3.095508318);(709.1999945,1.313854161)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.57933385);(109.0284026,0.8514294463);(121.0284026,2.729959632);(122.0362272,3.121744001);(123.0440518,2.532355197);(137.0233167,0.7393670787);(138.0311413,1.164891237);(181.0679264,0.6729497765);(195.0835756,0.780721922);(359.0945304,0.6412356585);(361.1101796,0.6487199139);(540.1630054,0.9765686406);(554.1786546,0.8981512659);(569.1657441,1.204673662);(570.1735687,1.950156901);(571.1760599,0.8252540017);(583.1813933,1.211942878);(584.1892179,1.627603523);(585.1917339,0.7074656914);(649.1735594,0.9522935899);(650.181384,1.14822731);(692.2103445,1.982463073);(693.2129796,0.9975367396);(693.2181691,1.256868793);(694.2259937,0.9996411051);(704.2103445,1.185405184);(705.2181691,1.421053862);(706.2208209,0.7311669264);(707.197434,6.08549113);(708.2000692,3.063468917);(709.1999945,1.300255393)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.564789615);(89.04171392,1.332665584);(109.0284026,0.8118993085);(121.0284026,1.571065067);(122.0362272,1.286906157);(123.0440518,1.251704981);(289.0706558,0.6957258169);(468.1234816,1.350504229);(482.1391308,0.7426796884);(554.1786546,0.7650497927);(569.1657441,0.6695672037);(570.1735687,1.713257368);(571.1760599,0.7250044846);(583.1813933,1.497849747);(584.183908,0.6508412833);(584.1892179,2.215562046);(585.1917339,0.9630319131);(585.1970425,0.8513612814);(613.1919566,0.7821862665);(620.1708207,0.866606363);(633.1786453,1.886585592);(634.1815958,0.8095493754);(649.1735594,1.184822399);(650.181384,1.29352215);(692.2103445,1.222622153);(693.2181691,0.7211470764);(704.2103445,0.8686527681);(705.2181691,0.6906628387);(707.197434,8.410503191);(708.2000692,4.233892476);(709.1999945,1.797028686)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.564630101);(109.0284026,0.7524715906);(122.0362272,0.9295069111);(123.0440518,1.587148717);(179.0522772,2.041685918);(181.0679264,0.7527929903);(194.075751,1.887345203);(195.0471913,0.8532234707);(195.0835756,1.245278834);(209.0628405,0.829640378);(210.0706651,0.7887393631);(468.1234816,0.8338844732);(482.1391308,1.149034155);(483.1469554,0.7722142978);(496.1183957,0.7422801323);(497.1262203,1.897599255);(498.1340449,1.812610517);(511.1418695,1.714076559);(512.1496941,1.725809002);(649.1735594,0.9468649456);(650.181384,1.141681726);(692.2103445,1.48633452);(693.2129796,0.7478945315);(693.2181691,1.059208917);(694.2259937,0.7853577264);(704.2103445,1.052562725);(705.2181691,1.407784806);(706.2208209,0.7243396732);(707.197434,6.050800182);(708.2000692,3.046005308);(709.1999945,1.292843158)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.493515105);(109.0284026,0.7316061978);(121.0284026,1.115471906);(122.0362272,0.9037324804);(123.0440518,0.9781399793);(179.0522772,1.98731696);(181.0679264,0.7319186853);(193.0679264,1.28109697);(194.075751,1.832790331);(195.0471913,0.8305026052);(195.0835756,1.713015232);(209.0628405,0.8066351608);(210.0706651,0.7659403673);(468.1234816,0.8107615708);(482.1391308,1.117172422);(483.1469554,0.7508014566);(496.1183957,0.7216973398);(497.1262203,1.844980452);(498.1340449,1.762348379);(511.1418695,1.666546684);(512.1496941,1.677953796);(649.1735594,0.9206091915);(650.181384,1.110023869);(692.2103445,1.445119737);(693.2129796,0.7271560565);(693.2181691,1.02983796);(704.2103445,1.023376061);(705.2181691,1.368748139);(707.197434,5.883016675);(708.2000692,2.961542189);(709.1999945,1.256993724)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.699985526);(109.0284026,0.8912561594);(121.0284026,2.856695434);(122.0362272,3.268729068);(123.0440518,2.650809386);(137.0233167,0.7739519296);(138.0311413,1.21938053);(181.0679264,0.7044278723);(195.0835756,0.8172411992);(359.0945304,0.6712302854);(361.1101796,0.6790646266);(554.1786546,0.9401634525);(569.1657441,1.087876716);(570.1735687,1.79678177);(571.1760599,0.7603497673);(583.1813933,1.268633073);(584.1892179,1.703736782);(585.1917339,0.7405583137);(649.1735594,0.9968383538);(650.181384,1.201937127);(692.2103445,1.953263175);(693.2129796,0.9828439205);(693.2181691,1.166390064);(694.2259937,1.077404892);(704.2103445,1.240854044);(705.2129953,0.6382635619);(705.2181691,1.487525493);(706.2208209,0.7653682046);(707.197434,6.370147845);(708.2000692,3.206766636);(709.1999945,1.36107652)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.691034557);(109.0284026,0.8883014747);(121.0284026,2.847295799);(122.0362272,3.257821758);(123.0440518,2.642021445);(137.0233167,0.7713861309);(138.0311413,1.21533805);(181.0679264,0.702092559);(193.0679264,0.6512842023);(195.0835756,0.8145318882);(359.0945304,0.6690050286);(361.1101796,0.6768133974);(554.1786546,0.9370466308);(569.1657441,1.084270197);(570.1735687,1.790825095);(571.1760599,0.7578290624);(583.1813933,1.264427312);(584.1892179,1.698088569);(585.1917339,0.7381032212);(649.1735594,0.9935336438);(650.181384,1.197952475);(692.2103445,1.946787734);(693.2129796,0.9795856048);(693.2181691,1.162523258);(694.2259937,1.073833088);(704.2103445,1.236740375);(705.2181691,1.482594062);(706.2208209,0.7628308625);(707.197434,6.349029586);(708.2000692,3.196135591);(709.1999945,1.356564291)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.650207998);(109.0284026,0.7775804498);(122.0362272,0.9605231759);(123.0440518,1.639296142);(179.0522772,2.106956243);(181.0679264,0.7779125741);(194.075751,1.953149196);(195.0471913,0.8805000334);(195.0835756,1.287555);(209.0628405,0.857324245);(210.0706651,0.8162394724);(224.0863143,0.6607915783);(482.1391308,1.187375718);(483.1469554,0.7979819418);(497.1262203,1.280906119);(498.1340449,1.424167124);(511.1418695,1.771272748);(512.1496941,1.783396685);(570.1735687,0.7282996558);(649.1735594,0.9784604223);(650.181384,1.179777949);(692.2103445,1.456736141);(693.2129796,0.7330012048);(693.2181691,1.021401123);(694.2259937,0.900256763);(704.2103445,1.185548739);(705.2181691,1.454760494);(706.2208209,0.7485098121);(707.197434,6.252706396);(708.2000692,3.14764598);(709.1999945,1.335983413)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.589641551);(109.0284026,0.7598100389);(121.0284026,1.157537268);(122.0362272,0.938571889);(123.0440518,1.01584784);(179.0522772,2.060779722);(181.0679264,0.7601345729);(193.0679264,1.331922268);(194.075751,1.906560068);(195.0471913,0.8612027988);(195.0835756,1.779052958);(209.0628405,0.8377314117);(210.0706651,0.7967694364);(482.1391308,1.160240063);(483.1469554,0.779745286);(497.1262203,1.25163297);(498.1340449,1.391619964);(511.1418695,1.73079302);(512.1496941,1.742639883);(649.1735594,0.956099207);(650.181384,1.15281593);(692.2103445,1.423444667);(693.2129796,0.7162495842);(693.2181691,0.9980585635);(694.2259937,0.8796827726);(704.2103445,1.062827799);(705.2181691,1.42151417);(706.2208209,0.731403766);(707.197434,6.109810362);(708.2000692,3.075711349);(709.1999945,1.305451557)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.730702106);(89.04171392,1.394690526);(109.0284026,0.8496867381);(121.0284026,1.644185601);(122.0362272,1.346801362);(123.0440518,1.309961852);(287.0550066,0.6662815232);(289.0706558,0.7281062982);(468.1234816,0.7255430841);(482.1391308,0.7772454974);(554.1786546,0.8006567514);(570.1735687,1.436859518);(583.1813933,1.567562692);(584.183908,0.6811327479);(584.1892179,2.318678768);(585.1917339,1.007853359);(585.1970425,0.8909853507);(613.1919566,0.8185907912);(620.1708207,0.7438649093);(621.1786453,0.6630968452);(633.1786453,1.960376108);(634.1815958,0.841213492);(649.1735594,1.239966421);(650.181384,1.353725277);(692.2103445,1.098933084);(694.2259937,0.6598182073);(704.2103445,0.9090816181);(705.2181691,0.7228076787);(707.197434,8.801944955);(708.2000692,4.430946362);(709.1999945,1.880666022)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.588261067);(89.04171392,1.341440183);(109.0284026,0.8172450534);(121.0284026,1.581409346);(122.0362272,1.295379464);(123.0440518,1.259946514);(180.0601018,0.7266567081);(181.0679264,0.9361795033);(182.075751,0.7419020198);(195.0835756,1.086107592);(359.0945304,0.8920601526);(361.1101796,0.9024719348);(468.1234816,0.6978412984);(482.1391308,0.9748424269);(498.1340449,1.283849717);(583.1813933,0.9116188857);(584.1892179,1.70959999);(585.1917339,0.743106857);(585.1970425,0.7129512424);(620.1708207,0.7154635824);(633.1786453,1.68632051);(634.1815958,0.7236139836);(649.1735594,1.192623562);(650.181384,1.302039018);(692.2103445,1.056974985);(693.2181691,0.6908646212);(704.2103445,0.8743721918);(705.2181691,0.6952103328);(707.197434,8.465880015);(708.2000692,4.261769466);(709.1999945,1.808860766)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.532440631);(89.04171392,1.320572198);(109.0284026,0.8045316598);(121.0284026,1.556808305);(122.0362272,1.275228019);(123.0440518,1.240346278);(180.0601018,0.7153525433);(181.0679264,0.9216159174);(182.075751,0.7303606928);(193.0679264,0.8549213061);(195.0835756,1.069211664);(359.0945304,0.8781829051);(361.1101796,0.8884327174);(468.1234816,0.6869853977);(482.1391308,0.959677385);(498.1340449,1.263877633);(583.1813933,0.8974373747);(584.1892179,1.683004763);(585.1917339,0.731546787);(585.1970425,0.7018602853);(620.1708207,0.7043335423);(633.1786453,1.660087428);(634.1815958,0.7123571526);(649.1735594,1.174070629);(650.181384,1.281783974);(692.2103445,1.040532255);(704.2103445,0.8607701053);(705.2181691,0.6843953605);(707.197434,8.334181371);(708.2000692,4.195471661);(709.1999945,1.780721398)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.431773295);(89.04171392,1.28293859);(108.020578,0.7815423749);(109.0284026,1.006894487);(110.0362272,0.7979450538);(121.0284026,0.7217152196);(122.0362272,1.243788332);(123.0440518,1.346193834);(179.0522772,0.9782560144);(181.0679264,0.6950188458);(194.075751,0.9297309771);(195.0835756,1.634763113);(210.0706651,0.764489581);(289.0706558,0.6697655507);(410.099607,0.7352141871);(426.0945211,0.8165253614);(511.1418695,1.160576609);(512.1496941,1.895035226);(513.1575187,0.7006192577);(554.1786546,0.7365027763);(570.1735687,0.9430804344);(633.1786453,1.61277833);(634.1815958,0.6920564303);(649.1735594,1.140612016);(650.181384,1.245255752);(692.2103445,0.9465849431);(693.2181691,0.8046489451);(704.2103445,0.7207648562);(707.197434,8.096674242);(708.2000692,4.075909297);(709.1999945,1.729974479)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.332458383);(89.04171392,1.245810575);(108.020578,0.7589246768);(109.0284026,0.9777551386);(110.0362272,0.7748526651);(121.0284026,1.294179739);(122.0362272,1.207793317);(123.0440518,1.307235223);(179.0522772,0.9513893295);(181.0679264,0.6749051233);(193.0679264,1.293188445);(194.075751,0.9013968288);(195.0835756,1.587453358);(210.0706651,0.7423653878);(410.099607,0.7139372186);(426.0945211,0.7928952619);(511.1418695,1.126989728);(512.1496941,1.840193242);(513.1575187,0.6803434603);(554.1786546,0.7151885162);(570.1735687,0.9157878534);(633.1786453,1.566104811);(634.1815958,0.6720284396);(649.1735594,1.107602906);(650.181384,1.209218271);(692.2103445,0.9191909423);(693.2181691,0.781362547);(704.2103445,0.6999060487);(707.197434,7.862357921);(708.2000692,3.957953203);(709.1999945,1.679909324)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.176697583);(179.0522772,3.926852872);(181.0679264,0.8288023389);(209.0628405,0.8081385913);(359.0945304,0.789743354);(361.1101796,0.798960934);(482.1391308,1.437631222);(497.1262203,1.654406346);(498.1340449,3.049155534);(499.1368749,1.029873373);(510.1340449,1.001534634);(511.1418695,2.126297853);(512.1447178,0.7422924009);(512.1496941,2.612609216);(513.1525439,0.9124560642);(527.1367836,0.7249748382);(541.1524328,0.7857023898);(649.1735594,1.172841098);(650.181384,1.414152309);(692.2103445,2.298133211);(693.2129796,1.156375794);(693.2181691,1.517354091);(694.2208053,0.7637306115);(694.2259937,1.282743386);(704.2103445,1.459940434);(705.2129953,0.7509559939);(705.2181691,1.750164433);(706.2208209,0.9005023553);(707.197434,5.26878099);(708.2000692,2.652332646);(709.1999945,1.125753164)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.77693181);(179.0522772,2.669349938);(181.0679264,0.8151096723);(194.075751,2.484713299);(195.0471913,0.920761648);(195.0835756,2.318606456);(209.0628405,0.8983185356);(210.0706651,1.130187353);(224.0863143,0.6923883542);(361.1101796,0.6984171377);(482.1391308,1.910300881);(483.1469554,1.18032318);(497.1262203,1.575921308);(498.1340449,2.345178867);(499.1368749,0.792100384);(510.1340449,0.7941159953);(511.1418695,2.374612142);(512.1447178,0.8289791318);(512.1496941,2.32158848);(513.1525439,0.8108168167);(649.1735594,1.025247027);(650.181384,1.236190865);(692.2103445,1.36595946);(693.2181691,1.066867227);(694.2259937,0.8730112738);(704.2103445,1.242237593);(705.2181691,1.524322127);(706.2208209,0.7843009715);(707.197434,6.551689266);(708.2000692,3.298155563);(709.1999945,1.399865536)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.943245775);(109.0284026,0.7413335821);(122.0362272,0.9157484436);(123.0440518,0.9911452593);(251.091801,2.316516756);(266.1152748,1.119026793);(267.1230994,1.264739292);(281.1023643,0.7735502186);(282.1101889,1.466299177);(296.1258381,0.723892159);(410.099607,1.274427708);(411.1074316,0.856488484);(424.0788719,0.735653398);(425.0866965,1.575072069);(426.0945211,2.096217964);(437.0866965,0.7826884591);(438.0945211,0.9799648242);(439.1023457,2.17862249);(440.1101703,2.633948789);(441.1179949,0.71252415);(469.112909,0.7216675701);(649.1735594,0.9594241685);(650.181384,1.154624375);(692.2103445,1.242856237);(693.2181691,0.7400199541);(704.2103445,1.036982797);(705.2181691,1.386946918);(706.2208209,0.7136180704);(707.197434,5.961236849);(708.2000692,3.000918645);(709.1999945,1.273706624)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.805624717);(179.0522772,5.302505658);(180.0544211,0.8154171372);(181.0679264,0.7319892018);(193.0679264,1.39273426);(194.075751,2.189884252);(195.0835756,3.297907234);(209.0628405,0.7137392049);(210.0706651,0.6975046875);(359.0945304,0.6974927317);(361.1101796,0.705633598);(482.1391308,1.269700243);(497.1262203,1.461153672);(498.1340449,2.692980969);(499.1368749,0.9095729497);(510.1340449,0.8845444845);(511.1418695,1.877923113);(512.1496941,2.307428013);(513.1525439,0.8058712612);(649.1735594,1.035840488);(650.181384,1.248963922);(692.2103445,2.02968623);(693.2129796,1.021298511);(693.2181691,1.340110612);(694.2259937,1.032150495);(704.2103445,1.289403496);(705.2181691,1.545726172);(706.2208209,0.7953138756);(707.197434,4.641943093);(708.2000692,2.336779083);(709.1999945,0.9918199552)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.105533793);(179.0522772,3.843109511);(181.0679264,0.8102356627);(195.0835756,0.9399939876);(209.0628405,0.7900348205);(359.0945304,0.77205167);(361.1101796,0.7810627594);(482.1391308,1.405425675);(497.1262203,1.617344642);(498.1340449,2.980848918);(499.1368749,1.006802341);(510.1340449,0.9790984413);(511.1418695,2.078664923);(512.1447178,0.7256637043);(512.1496941,2.554082029);(513.1525439,0.8920153928);(541.1524328,0.7681012306);(649.1735594,1.146567329);(650.181384,1.382472731);(692.2103445,2.246650857);(693.2129796,1.130470878);(693.2181691,1.483362606);(694.2208053,0.74662166);(694.2259937,1.142482892);(704.2103445,1.427235119);(705.2129953,0.7341332171);(705.2181691,1.710957575);(706.2208209,0.8803294686);(707.197434,5.148355481);(708.2000692,2.591709799);(709.1999945,1.100022469)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.106095352);(108.020578,0.6214315441);(109.0284026,0.8801925009);(121.0284026,2.821496782);(122.0362272,3.227889455);(123.0440518,2.617903414);(137.0233167,0.7643444337);(138.0311413,1.204243681);(266.1152748,0.9875652666);(267.1230994,0.8281605961);(426.0945211,0.8645552291);(554.1786546,0.9284926805);(569.1657441,1.074372297);(570.1735687,1.774477319);(571.1760599,0.7509111227);(583.1813933,1.252884825);(584.1892179,1.68258735);(585.1917339,0.7313653514);(649.1735594,1.012509039);(650.181384,1.218509658);(692.2103445,1.929016232);(693.2129796,0.9706433321);(693.2181691,1.030179294);(694.2259937,0.7739200508);(704.2103445,1.225450632);(705.2129953,0.6303404412);(705.2181691,1.469060012);(706.2208209,0.7558672633);(707.197434,6.291071656);(708.2000692,3.166959258);(709.1999945,1.34418072)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.738665488);(89.04171392,1.170562055);(109.0284026,0.7760717402);(121.0284026,2.774973508);(122.0362272,3.367762714);(123.0440518,1.993891626);(137.0233167,0.819436223);(138.0311413,1.411010342);(151.0389659,0.7391862334);(612.2025292,0.6768852479);(626.2181784,0.8041799785);(641.2052679,0.9263973465);(642.2130925,1.42825136);(643.2153586,0.7263934234);(655.2209171,1.303396324);(656.2232079,0.6776791308);(656.2287417,1.777259982);(657.2310336,0.9243232479);(721.2130832,1.084861382);(722.2209078,1.187085065);(723.2235618,0.6114073968);(764.2498683,1.276616737);(765.2522881,0.7514124028);(765.2576929,0.8124073118);(776.2498683,0.6560648988);(777.2576929,1.123944251);(778.2601311,0.6742998363);(779.2369578,7.42899385);(780.2393777,4.374351929);(781.2390506,2.172634747);(782.2399958,0.7368471011)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.842753183);(89.04171392,1.415379285);(90.04953852,0.7289926479);(91.05736312,0.663380365);(109.0284026,0.938383284);(121.0284026,3.006561151);(122.0362272,3.442758444);(123.0440518,2.790976747);(137.0233167,0.8148763357);(138.0311413,1.283857951);(626.2181784,0.8783837343);(641.2052679,1.016223657);(642.2130925,1.678432638);(643.2153586,0.8536329557);(655.2209171,1.334203996);(656.2232079,0.6936970648);(656.2287417,1.843763303);(657.2310336,0.9589105148);(705.2181691,0.6712057335);(721.2130832,1.285193888);(722.2209078,1.405531814);(723.2235618,0.7239182537);(764.2498683,1.341114711);(765.2522881,0.7893756975);(765.2576929,0.7154511512);(766.2655175,0.7330815225);(777.2576929,0.9969122091);(779.2369578,8.982730957);(780.2393777,5.289225874);(781.2390506,2.627030497);(782.2399958,0.8909550067)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.124100156);(89.04171392,1.555459219);(90.04953852,0.8011409708);(91.05736312,0.7290350474);(137.0233167,0.8955245578);(138.0311413,1.410921232);(626.2181784,0.9653172767);(641.2052679,1.116799202);(642.2130925,1.844546934);(643.2153586,0.9381169163);(655.2209171,1.46625002);(656.2232079,0.7623521877);(656.2287417,2.026240356);(657.2310336,1.053813784);(705.2181691,0.7272075591);(721.2130832,1.412389387);(722.2157362,0.7272383524);(722.2209078,1.544637144);(723.2235618,0.7955643644);(723.2287324,0.7104784787);(764.2498683,1.591100718);(765.2522881,0.9365166374);(765.2576929,0.7862592737);(766.2655175,0.9728492466);(776.2498683,0.6961187273);(777.2576929,1.095576502);(778.2601311,0.6572808705);(779.2369578,9.87175086);(780.2393777,5.812699983);(781.2390506,2.887027418);(782.2399958,0.9791327266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.765579959);(89.04171392,1.376955484);(90.04953852,0.7092024272);(91.05736312,0.6453713441);(108.020578,0.644529735);(109.0284026,0.9129086618);(121.0284026,2.925564624);(122.0362272,3.348673102);(123.0440518,2.715209116);(137.0233167,0.7927546002);(138.0311413,1.249004606);(626.2181784,0.854537941);(641.2052679,0.988635875);(642.2130925,1.632867635);(643.2153586,0.8304590806);(655.2209171,1.159677539);(656.2287417,1.557413905);(657.2310336,0.8099849731);(721.2130832,1.250304276);(722.2157362,0.6437808369);(722.2209078,1.367375346);(723.2235618,0.7042657894);(764.2498683,1.304706996);(765.2522881,0.7679462369);(765.2576929,0.8087547242);(766.2655175,0.7131802997);(777.2576929,0.9698486815);(779.2369578,8.738873589);(780.2393777,5.145637393);(781.2390506,2.555713572);(782.2399958,0.8667679367)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.77355238);(89.04171392,1.380924876);(90.04953852,0.7112468664);(91.05736312,0.6472317756);(108.020578,0.6463877403);(109.0284026,0.9155403311);(121.0284026,2.933933488);(122.0362272,3.358391164);(123.0440518,2.723036331);(137.0233167,0.7950398978);(138.0311413,1.252605149);(626.2181784,0.8570013433);(641.2052679,0.9914858454);(642.2130925,1.637574752);(643.2153586,0.83285307);(655.2209171,1.163020576);(656.2287417,1.561903509);(657.2310336,0.8123199412);(721.2130832,1.253908566);(722.2157362,0.6456366833);(722.2209078,1.37131712);(723.2235618,0.7062959976);(764.2498683,1.308468114);(765.2522881,0.7701600186);(765.2576929,0.8110861458);(766.2655175,0.7152362061);(777.2576929,0.9726444936);(779.2369578,8.764065404);(780.2393777,5.160470877);(781.2390506,2.563081005);(782.2399958,0.8692665947)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.816063407);(89.04171392,1.402090704);(90.04953852,0.7221483496);(123.0440518,0.9898032361);(179.0522772,2.232974381);(181.0679264,0.8265959259);(194.075751,2.08115612);(195.0471913,0.9331631936);(195.0835756,1.369610327);(209.0628405,0.9109773408);(210.0706651,0.8697347733);(224.0863143,0.7021452599);(554.1786546,1.320025371);(555.1864792,0.9230250884);(569.1657441,1.217782185);(570.1735687,1.594267558);(571.1760599,0.6746511942);(583.1813933,1.674073219);(584.183908,0.7274133902);(584.1892179,1.68552952);(585.1917339,0.7326442159);(721.2130832,1.27312758);(722.2209078,1.392335688);(723.2235618,0.7171215975);(764.2498683,0.8916270453);(765.2576929,0.7063662354);(777.2576929,0.9824854333);(779.2369578,8.89839473);(780.2393777,5.239566883);(781.2390506,2.602366077);(782.2399958,0.8825900913)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.741212686);(89.04171392,1.364823255);(90.04953852,0.7029537092);(121.0284026,0.8359840299);(179.0522772,2.176180236);(181.0679264,0.8046250779);(193.0679264,1.412261594);(194.075751,2.02330935);(195.0471913,0.9094288389);(195.0835756,1.883180526);(209.0628405,0.8867636421);(210.0706651,0.8455600624);(223.0784897,0.858635702);(554.1786546,1.284939211);(555.1864792,0.8984911617);(569.1657441,1.18541364);(570.1735687,1.551892065);(583.1813933,1.629576498);(584.183908,0.7080788054);(584.1892179,1.640728292);(585.1917339,0.7131705962);(721.2130832,1.239287959);(722.2209078,1.355327526);(723.2235618,0.6980605676);(764.2498683,0.8679276758);(765.2576929,0.6875910822);(777.2576929,0.9563710557);(779.2369578,8.66187617);(780.2393777,5.10029965);(781.2390506,2.533195413);(782.2399958,0.8591309233)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.168935484);(89.04171392,1.558520262);(109.0284026,0.9494966612);(121.0284026,1.837322708);(122.0362272,1.505005715);(123.0440518,1.463838788);(138.0311413,0.6836622573);(361.1101796,0.6190629223);(540.1630054,0.7252521195);(554.1786546,1.060195101);(570.1735687,0.8843357941);(655.2209171,1.153703622);(656.2287417,2.128808121);(657.2310336,1.107157566);(657.2365663,0.90077266);(685.2314804,0.8173120862);(692.2103445,1.241964543);(693.2129796,0.6249323269);(693.2181691,0.8778933011);(704.2103445,0.8598888321);(705.2181691,2.505499885);(706.2208209,1.289140897);(721.2130832,1.748342994);(722.2157362,0.9002206399);(722.2209078,1.756422698);(723.2235618,0.9046443774);(723.2287324,0.8878796305);(779.2369578,13.17329484);(780.2393777,7.756720338);(781.2390506,3.852575285);(782.2399958,1.306597408)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.708292768);(89.04171392,1.348432746);(90.04953852,0.6945117598);(109.0284026,0.8939983521);(121.0284026,2.86541869);(122.0362272,3.278852343);(123.0440518,2.658965324);(137.0233167,0.7763332039);(138.0311413,1.223132287);(612.2025292,0.9100572859);(626.2181784,0.8368367429);(641.2052679,1.122249365);(642.2130925,1.816721983);(643.2153586,0.923965443);(655.2209171,1.271096996);(656.2232079,0.6608856354);(656.2287417,1.756554473);(657.2310336,0.913554658);(705.2181691,0.6484976189);(721.2130832,1.224405036);(722.2209078,1.339051054);(723.2235618,0.6896773812);(764.2498683,1.386881045);(765.2522881,0.8163136111);(765.2576929,0.8152946965);(766.2655175,0.6706403216);(777.2576929,0.9497588964);(779.2369578,8.557853502);(780.2393777,5.039048858);(781.2390506,2.502773627);(782.2399958,0.8488134021)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.968899345);(89.04171392,1.478186238);(90.04953852,0.7613414373);(91.05736312,0.6928176327);(137.0233167,0.8510361832);(138.0311413,1.34082869);(612.2025292,0.9976279197);(626.2181784,0.9173617);(641.2052679,1.230238268);(642.2130925,1.991536797);(643.2153586,1.012874395);(655.2209171,1.393408823);(656.2232079,0.7244796253);(656.2287417,1.925579644);(657.2310336,1.001461828);(705.2181691,0.7009902492);(721.2130832,1.34222391);(722.2157362,0.6911101949);(722.2209078,1.467901788);(723.2235618,0.7560418687);(723.2287324,0.6751829277);(764.2498683,1.631765159);(765.2522881,0.9604515934);(765.2576929,0.8937467614);(766.2655175,0.8940806984);(776.2498683,0.6615365481);(777.2576929,1.041149834);(779.2369578,9.381336448);(780.2393777,5.523933391);(781.2390506,2.74360404);(782.2399958,0.9304908182)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.654555612);(89.04171392,1.321677537);(90.04953852,0.6807314598);(91.05736312,0.6194628789);(108.020578,0.6186550562);(109.0284026,0.8762598973);(121.0284026,2.808983875);(122.0362272,3.21337438);(123.0440518,2.606206909);(137.0233167,0.7609294267);(138.0311413,1.198863253);(612.2025292,0.8920001945);(626.2181784,0.8202324721);(641.2052679,1.09998202);(642.2130925,1.780675115);(643.2153586,0.9056323899);(655.2209171,1.113122225);(656.2287417,1.494891445);(657.2310336,0.7774680853);(721.2130832,1.200110748);(722.2209078,1.312481993);(723.2235618,0.6759930036);(764.2498683,1.359362955);(765.2522881,0.8001165543);(765.2576929,0.9073186365);(766.2655175,0.6573336718);(777.2576929,0.9309140571);(779.2369578,8.388051067);(780.2393777,4.939065519);(781.2390506,2.453114322);(782.2399958,0.831971494)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.651850219);(89.04171392,1.320330548);(90.04953852,0.6800376917);(91.05736312,0.6188315526);(108.020578,0.6180245533);(109.0284026,0.8753668562);(121.0284026,2.806142256);(122.0362272,3.21007831);(123.0440518,2.60355079);(137.0233167,0.7601539247);(138.0311413,1.19764143);(612.2025292,0.8910911116);(626.2181784,0.8193965314);(641.2052679,1.098860972);(642.2130925,1.778860338);(643.2153586,0.9047094137);(655.2209171,1.111987786);(656.2287417,1.493367925);(657.2310336,0.776675728);(721.2130832,1.198887654);(722.2209078,1.311144376);(723.2235618,0.6753040647);(764.2498683,1.357977559);(765.2522881,0.7993011147);(765.2576929,0.9063939418);(766.2655175,0.6566637495);(777.2576929,0.9299653151);(779.2369578,8.379502376);(780.2393777,4.934031866);(781.2390506,2.450614228);(782.2399958,0.8311235894)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.895665526);(89.04171392,1.456360665);(109.0284026,0.8872580121);(121.0284026,1.716887862);(122.0362272,1.406353949);(123.0440518,1.367885477);(138.0311413,0.6388488134);(540.1630054,1.320185336);(554.1786546,0.9907002686);(570.1735687,0.826368381);(642.2130925,0.7112978801);(655.2209171,1.07807939);(656.2287417,1.98926667);(657.2310336,1.034584387);(657.2365663,0.8417278252);(685.2314804,0.7637380166);(692.2103445,1.311871175);(693.2129796,0.6601079799);(693.2181691,0.820947189);(704.2103445,0.6595922368);(705.2181691,2.354269221);(706.2208209,1.211329026);(721.2130832,1.633740688);(722.2157362,0.8412119895);(722.2209078,1.641290776);(723.2235618,0.845345755);(723.2287324,0.8296799221);(779.2369578,12.30979725);(780.2393777,7.248274321);(781.2390506,3.600042452);(782.2399958,1.220951128)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.732535607);(89.04171392,1.360503021);(123.0440518,0.9612546426);(179.0522772,2.169588091);(181.0679264,0.8020781045);(194.075751,2.01661164);(195.0471913,0.9066739724);(195.0835756,1.32826585);(209.0628405,0.883956666);(210.0706651,0.8427610262);(540.1630054,0.7947639869);(554.1786546,1.280871844);(555.1864792,0.8956470631);(568.1579195,0.7076165629);(569.1657441,1.808986988);(570.1682339,0.7652432987);(570.1735687,1.961124972);(571.1760599,0.8298953946);(583.1813933,1.62441821);(584.183908,0.7058374412);(584.1892179,1.635534703);(585.1917339,0.7109131143);(721.2130832,1.235365097);(722.2209078,1.35103735);(764.2498683,0.8412926243);(765.2576929,0.7527561902);(777.2576929,0.9533437431);(779.2369578,8.634457725);(780.2393777,5.084155078);(781.2390506,2.525176795);(782.2399958,0.8564114162)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.64008089);(89.04171392,1.314470713);(179.0522772,2.099241131);(181.0679264,0.7749399754);(193.0679264,1.358630465);(194.075751,1.945353348);(195.0471913,0.8772758767);(195.0835756,1.813704184);(209.0628405,0.8540481944);(210.0706651,0.8129815138);(223.0784897,0.9077951348);(540.1630054,0.7678733292);(554.1786546,1.237533838);(555.1864792,0.8653430496);(568.1579195,0.6836745183);(569.1657441,1.747780327);(570.1682339,0.7393514668);(570.1735687,1.894770757);(571.1760599,0.8018160738);(583.1813933,1.569456392);(584.1892179,1.580196761);(585.1917339,0.6868595317);(721.2130832,1.193566801);(722.2209078,1.30532531);(764.2498683,0.8128276808);(765.2576929,0.7272868567);(777.2576929,0.8249393732);(779.2369578,8.342312823);(780.2393777,4.912133854);(781.2390506,2.439738016);(782.2399958,0.8274349319)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.824836766);(89.04171392,1.406458875);(90.04953852,0.7243981805);(91.05736312,0.6591994183);(123.0440518,0.9927992179);(179.0522772,2.239622949);(181.0679264,0.8291711599);(194.075751,2.087944683);(195.0471913,0.9359416396);(195.0835756,1.373955285);(209.0628405,0.9138154626);(210.0706651,0.8725717779);(224.0863143,0.7043327718);(554.1786546,1.324137869);(555.1864792,0.9259007446);(569.1657441,1.221576148);(570.1735687,1.59923445);(571.1760599,0.6767530491);(583.1813933,1.679288742);(584.183908,0.7296796241);(584.1892179,1.690780735);(585.1917339,0.7349267463);(721.2130832,1.277093969);(722.2209078,1.396673466);(723.2235618,0.7193557676);(764.2498683,0.748693916);(777.2576929,0.9855463363);(779.2369578,8.926117403);(780.2393777,5.255890592);(781.2390506,2.610473668);(782.2399958,0.8853397735)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.865907616);(89.04171392,1.426907653);(90.04953852,0.7349303463);(91.05736312,0.6687836466);(179.0522772,4.864157266);(180.0544211,0.7480081019);(181.0679264,0.8412266404);(194.075751,1.728394196);(195.0835756,1.922136269);(209.0628405,0.7290749224);(554.1786546,1.184080231);(569.1657441,1.154729955);(570.1735687,2.08284545);(571.1760599,0.8814042302);(583.1813933,1.346594325);(584.1892179,1.808436443);(585.1917339,0.7860678107);(721.2130832,1.295661886);(722.2157362,0.6671354401);(722.2209078,1.416979973);(723.2235618,0.7298146208);(723.2287324,0.6517606931);(764.2498683,1.459603546);(765.2522881,0.8591178354);(765.2576929,0.8380941276);(766.2655175,0.7133911921);(777.2576929,1.005032132);(779.2369578,7.254057041);(780.2393777,4.271345361);(781.2390506,2.121473877);(782.2399958,0.7194959385)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.214205766);(89.04171392,1.60032193);(90.04953852,0.8242475589);(91.05736312,0.7500619493);(179.0522772,3.523854896);(209.0628405,0.8176805163);(554.1786546,1.119220366);(569.1657441,1.295066058);(570.1735687,2.13898418);(571.1760599,0.9051606324);(582.1735687,0.7301919032);(583.1813933,1.714585312);(584.183908,0.7450165861);(584.1892179,2.404227598);(585.1917339,1.04503862);(613.1919566,0.7077017419);(721.2130832,1.453125663);(722.2157362,0.7482134338);(722.2209078,1.589187723);(723.2235618,0.8185101114);(723.2287324,0.7309701702);(764.2498683,1.516353463);(765.2522881,0.8925206497);(765.2576929,1.070961343);(766.2655175,0.8508745501);(776.2498683,0.7161962533);(777.2576929,1.127175229);(779.2369578,8.14655407);(780.2393777,4.796866875);(781.2390506,2.382487696);(782.2399958,0.8080185381)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.928626209);(89.04171392,1.458134633);(90.04953852,0.7510138365);(91.05736312,0.6834195577);(179.0522772,2.318143683);(181.0679264,0.8596363585);(194.075751,2.393247321);(195.0471913,0.9687555671);(195.0835756,1.752891599);(209.0628405,0.9473906408);(210.0706651,0.9061884113);(224.0863143,0.7302111896);(554.1786546,1.173874892);(555.1864792,0.7889100707);(569.1657441,1.266458992);(570.1735687,1.408106738);(583.1813933,1.905101909);(584.183908,0.8277992997);(584.1892179,2.03328975);(585.1917339,0.8838041439);(721.2130832,1.324016635);(722.2157362,0.6817352813);(722.2209078,1.447989692);(723.2235618,0.7457861566);(764.2498683,0.7762022399);(765.2576929,0.7314241098);(777.2576929,1.021757032);(779.2369578,9.254078567);(780.2393777,5.449001204);(781.2390506,2.706387036);(782.2399958,0.9178687051)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.786351158);(89.04171392,1.885187581);(91.05736312,0.8835768888);(109.0284026,0.76338135);(110.0362272,0.6370173283);(179.0522772,1.073552395);(181.0679264,0.76682962);(194.075751,1.0315078);(195.0835756,1.803670194);(210.0706651,0.8434782142);(482.1391308,0.7205389744);(498.1340449,0.7999847681);(570.1735687,0.818688451);(583.1813933,1.138944735);(584.1892179,1.859711281);(585.1917339,0.8083552954);(585.1970425,0.6875585836);(613.1919566,0.6549001881);(692.2103445,0.9201334484);(704.2103445,0.6410837412);(705.2181691,2.088807814);(706.2208209,1.074742647);(721.2130832,1.587897089);(722.2157362,0.8176071506);(722.2209078,1.595235317);(723.2235618,0.8216249206);(723.2287324,0.806398679);(779.2369578,11.96437804);(780.2393777,7.044884035);(781.2390506,3.499023419);(782.2399958,1.186690614)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.128544345);(89.04171392,1.337204311);(90.04953852,0.6887285418);(195.0835756,0.6818834112);(251.091801,2.456161957);(266.1152748,1.19560331);(267.1230994,1.345893022);(281.1023643,0.8222507895);(282.1101889,1.558613296);(296.1258381,0.7694663966);(482.1391308,1.203295493);(483.1469554,0.8086809088);(496.1183957,0.6943872831);(497.1262203,2.783654227);(498.1290488,0.9397808592);(498.1340449,1.978618043);(509.1262203,0.7385938233);(510.1340449,0.924752816);(511.1418695,2.055869726);(512.1447178,0.7177058815);(512.1496941,1.2033105);(541.1524328,0.68059636);(721.2130832,1.239303214);(722.2209078,1.356079552);(723.2235618,0.698447898);(764.2498683,0.7118279462);(777.2576929,0.8392065912);(779.2369578,8.486592027);(780.2393777,4.997088564);(781.2390506,2.481932964);(782.2399958,0.8417453103)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.74416453);(89.04171392,1.36629295);(90.04953852,0.703710677);(121.0284026,0.8368541461);(179.0522772,2.178422416);(181.0679264,0.8054915294);(193.0679264,1.413828594);(194.075751,2.025588223);(195.0471913,0.9103658492);(195.0835756,1.885208408);(209.0628405,0.8877185436);(210.0706651,0.8465124252);(223.0784897,0.8595603143);(224.0863143,0.6842183001);(554.1786546,1.286322884);(555.1864792,0.8994586918);(569.1657441,1.18669014);(570.1735687,1.553563203);(583.1813933,1.631331289);(584.183908,0.7088412921);(584.1892179,1.642495091);(585.1917339,0.7139385659);(721.2130832,1.240622472);(722.2209078,1.356786995);(723.2235618,0.6988122663);(764.2498683,0.7273125702);(777.2576929,0.9574009132);(779.2369578,8.671203614);(780.2393777,5.105791851);(781.2390506,2.535923256);(782.2399958,0.8600560688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.789244331);(89.04171392,1.388737746);(90.04953852,0.7152708937);(91.05736312,0.6508936241);(179.0522772,1.80413676);(181.0679264,0.8187237524);(193.0679264,1.660116877);(194.075751,1.680016217);(195.0835756,2.434394329);(209.0628405,0.7095721029);(210.0706651,1.117943157);(554.1786546,1.152405979);(569.1657441,1.123840826);(570.1735687,2.027129148);(571.1760599,0.8578265881);(583.1813933,1.310572806);(584.1892179,1.760060606);(585.1917339,0.7650404264);(721.2130832,1.261002815);(722.2157362,0.6492895074);(722.2209078,1.379075632);(723.2235618,0.7102920143);(764.2498683,1.42055902);(765.2522881,0.8361363563);(765.2576929,0.8156750346);(766.2655175,0.6943079139);(777.2576929,0.9781474324);(779.2369578,8.813649929);(780.2393777,5.189667316);(781.2390506,2.57758217);(782.2399958,0.8741846515)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.880658643);(89.04171392,1.434252047);(90.04953852,0.7387130842);(91.05736312,0.6722259228);(179.0522772,4.88806514);(180.0544211,0.7516846451);(193.0679264,1.430923937);(194.075751,2.020576287);(195.0835756,2.796404573);(209.0628405,0.732827522);(554.1786546,1.003075738);(569.1657441,1.160673431);(570.1735687,1.917015809);(571.1760599,0.8112295817);(583.1813933,1.536657998);(584.183908,0.6677041311);(584.1892179,2.154734175);(585.1917339,0.9365920391);(721.2130832,1.302330749);(722.2157362,0.6705692329);(722.2209078,1.424273268);(723.2235618,0.7335710277);(723.2287324,0.655115351);(764.2498683,1.358997223);(765.2522881,0.7999012854);(765.2576929,0.9598246891);(777.2576929,1.010205103);(779.2369578,7.291812132);(780.2393777,4.293576373);(781.2390506,2.132515483);(782.2399958,0.7232406891)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.206988011);(89.04171392,1.596728279);(90.04953852,0.8223966453);(91.05736312,0.7483776254);(209.0628405,0.8158443496);(210.0706651,1.285376925);(554.1786546,1.116707068);(569.1657441,1.292157884);(570.1735687,2.134180921);(571.1760599,0.9031280221);(582.1735687,0.7285521991);(583.1813933,1.710735074);(584.183908,0.7433435921);(584.1892179,2.398828713);(585.1917339,1.042691902);(613.1919566,0.7061125412);(721.2130832,1.449862554);(722.2157362,0.7465332609);(722.2209078,1.585619076);(723.2235618,0.8166720818);(723.2287324,0.7293287184);(764.2498683,1.512948371);(765.2522881,0.8905164235);(765.2576929,1.068556414);(776.2498683,0.7145879776);(777.2576929,1.124644067);(778.2601311,0.6747196843);(779.2369578,10.13366572);(780.2393777,5.966921104);(781.2390506,2.963625317);(782.2399958,1.005110834)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.718802341);(89.04171392,1.851555679);(91.05736312,0.8678138041);(109.0284026,0.7497625636);(121.0284026,0.9143076744);(179.0522772,1.055472321);(181.0679264,0.7531493162);(193.0679264,1.446558238);(194.075751,1.012045287);(195.0835756,1.771492569);(210.0706651,0.8284304932);(482.1391308,0.7076844996);(498.1340449,0.7857129738);(570.1735687,0.8040829814);(583.1813933,1.118625867);(584.1892179,1.826533878);(585.1917339,0.7939341702);(585.1970425,0.6752924817);(613.1919566,0.6432167146);(692.2103445,0.9037181916);(705.2181691,2.05154331);(706.2208209,1.05556915);(721.2130832,1.559568874);(722.2157362,0.8030209715);(722.2209078,1.566776187);(723.2235618,0.8069670641);(723.2287324,0.79201246);(779.2369578,11.75093255);(780.2393777,6.919202721);(781.2390506,3.436600552);(782.2399958,1.165519956)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.19340534);(89.04171392,1.567668104);(109.0284026,0.9550697976);(121.0284026,1.848107);(122.0362272,1.51383945);(123.0440518,1.472430891);(138.0311413,0.6876750603);(540.1630054,0.729509037);(554.1786546,0.9452022953);(570.1735687,0.8895264643);(655.2209171,1.160475365);(656.2232079,0.6033697673);(656.2287417,2.141303308);(657.2310336,1.113656104);(657.2365663,0.9060598076);(685.2314804,0.8221093561);(692.2103445,1.214328564);(693.2129796,0.6110264412);(693.2181691,0.6311482132);(704.2103445,0.7100038721);(705.2181691,2.534202451);(706.2208209,1.303909068);(721.2130832,1.758605014);(722.2157362,0.9055045473);(722.2209078,1.766732143);(723.2235618,0.9099542502);(723.2287324,0.8930911015);(779.2369578,13.2506164);(780.2393777,7.802248945);(781.2390506,3.875188242);(782.2399958,1.314266572)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.293464076);(89.04171392,2.137674192);(91.05736312,1.001915953);(109.0284026,0.8656224066);(110.0362272,0.722334221);(433.1497034,0.5697842402);(540.1630054,0.7469158331);(554.1786546,1.079109879);(570.1735687,0.8075480294);(655.2209171,1.188165437);(656.2232079,0.6177667576);(656.2287417,2.19239689);(657.2310336,1.140229024);(657.2365663,0.927679277);(685.2314804,0.841725686);(692.2103445,1.279062766);(693.2129796,0.6435994285);(693.2181691,0.7016290313);(704.2103445,0.8855742248);(705.2181691,2.580340662);(706.2208209,1.327648305);(721.2130832,1.800567042);(722.2157362,0.9271107677);(722.2209078,1.808888093);(723.2235618,0.9316666449);(723.2287324,0.914401125);(778.2291332,0.5621280027);(779.2369578,13.56678902);(780.2393777,7.988418204);(781.2390506,3.967654008);(782.2399958,1.345626253)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.010637736);(89.04171392,1.499342026);(109.0284026,0.9134435287);(121.0284026,1.767558124);(122.0362272,1.447859468);(123.0440518,1.408255682);(138.0311413,0.6577030655);(181.0679264,0.7190247088);(182.075751,0.6000009203);(540.1630054,0.697713728);(554.1786546,0.7475336456);(655.2209171,0.9093250381);(656.2287417,1.705299537);(657.2310336,0.8868978216);(657.2365663,0.7111583762);(685.2314804,0.6191377328);(692.2103445,1.194806176);(693.2129796,0.6012031566);(693.2181691,0.6554101351);(704.2103445,0.6790586866);(705.2181691,2.212539485);(706.2208209,1.138405615);(721.2130832,1.68195704);(722.2157362,0.8660385566);(722.2209078,1.689729952);(723.2235618,0.8702943213);(723.2287324,0.854166145);(779.2369578,12.67309451);(780.2393777,7.462191586);(781.2390506,3.706289982);(782.2399958,1.256984881)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.992001121);(89.04171392,1.492374889);(109.0284026,0.9091989431);(121.0284026,1.759344642);(122.0362272,1.441131561);(123.0440518,1.401711805);(138.0311413,0.6546468536);(181.0679264,0.7156835477);(182.075751,0.5972128385);(540.1630054,0.6944715947);(554.1786546,0.7440600093);(655.2209171,0.9050995903);(656.2287417,1.697375358);(657.2310336,0.8827765884);(657.2365663,0.7078537683);(685.2314804,0.6162607261);(692.2103445,1.189254156);(693.2129796,0.5984094883);(693.2181691,0.652364578);(704.2103445,0.6759032395);(705.2181691,2.202258266);(706.2208209,1.133115676);(721.2130832,1.674141329);(722.2157362,0.8620142522);(722.2209078,1.681878122);(723.2235618,0.8662502412);(723.2287324,0.8501970093);(779.2369578,12.61420522);(780.2393777,7.427516305);(781.2390506,3.689067609);(782.2399958,1.251143929)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.293381766);(90.04953852,0.7250164201);(91.05736312,0.6597620138);(108.020578,0.6589016382);(109.0284026,0.9332649529);(121.0284026,2.990289976);(122.0362272,3.423852376);(123.0440518,2.775753604);(137.0233167,0.8104316627);(138.0311413,1.276855258);(626.2181784,0.8735926656);(641.2052679,1.010680753);(642.2130925,1.669277772);(643.2153586,0.8489768881);(655.2209171,1.31133282);(656.2232079,0.6818055795);(656.2287417,1.791095102);(657.2310336,0.9315186626);(721.2130832,1.30459989);(722.2157362,0.671737612);(722.2209078,1.427528964);(723.2235618,0.7352478718);(723.2287324,0.6471215227);(764.2498683,1.333799716);(765.2522881,0.7850701156);(765.2576929,0.7115487844);(777.2576929,0.9914746371);(779.2369578,8.933735422);(780.2393777,5.260376246);(781.2390506,2.612701584);(782.2399958,0.8860953691)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.798960071);(89.04171392,1.393575119);(90.04953852,0.7177623879);(91.05736312,0.6531608738);(108.020578,0.6523091066);(109.0284026,0.9239273244);(121.0284026,2.960602351);(122.0362272,3.38936439);(123.0440518,2.747981259);(137.0233167,0.8023230224);(138.0311413,1.264079893);(626.2181784,0.8648520783);(641.2052679,1.000568553);(642.2130925,1.652576088);(643.2153586,0.8404825899);(655.2209171,1.173674663);(656.2287417,1.576211643);(657.2310336,0.8197613631);(721.2130832,1.26539525);(722.2157362,0.6515511694);(722.2209078,1.383879349);(723.2235618,0.7127661657);(723.2287324,0.6365355762);(764.2498683,1.320454603);(765.2522881,0.7772152261);(765.2576929,0.8185162653);(777.2576929,0.9815546012);(779.2369578,8.844350406);(780.2393777,5.207744419);(781.2390506,2.58656063);(782.2399958,0.8772296881)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.807119124);(89.04171392,1.397637432);(90.04953852,0.7198546869);(91.05736312,0.6550648574);(108.020578,0.6542106073);(109.0284026,0.9266206004);(121.0284026,2.969165667);(122.0362272,3.39931141);(123.0440518,2.755991707);(137.0233167,0.8046618182);(138.0311413,1.267764724);(626.2181784,0.8673731482);(641.2052679,1.003485241);(642.2130925,1.657393397);(643.2153586,0.842932622);(655.2209171,1.17709596);(656.2287417,1.580806348);(657.2310336,0.8221509922);(721.2130832,1.269083916);(722.2157362,0.6534504607);(722.2209078,1.387913399);(723.2235618,0.7148439005);(723.2287324,0.6383910966);(764.2498683,1.324303767);(765.2522881,0.7794808318);(765.2576929,0.8209022649);(777.2576929,0.9844158624);(779.2369578,8.870131954);(780.2393777,5.222925151);(781.2390506,2.594100532);(782.2399958,0.879786839)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.777810931);(89.04171392,1.383045167);(90.04953852,0.7123389247);(91.05736312,0.6482255442);(108.020578,0.647380213);(109.0284026,0.9169460644);(121.0284026,2.938403663);(122.0362272,3.363582306);(123.0440518,2.727217319);(137.0233167,0.796260613);(138.0311413,1.254528416);(626.2181784,0.858317195);(641.2052679,0.9930081865);(642.2130925,1.640089107);(643.2153586,0.8341318441);(655.2209171,1.164806294);(656.2287417,1.564301677);(657.2310336,0.8135671884);(721.2130832,1.255833835);(722.2157362,0.6466280028);(722.2209078,1.373422659);(723.2235618,0.7073804542);(764.2498683,1.414736003);(765.2522881,0.8327089473);(765.2576929,0.8123314987);(766.2655175,0.6914618742);(777.2576929,0.9741379054);(779.2369578,8.777521871);(780.2393777,5.168394335);(781.2390506,2.567016395);(782.2399958,0.8706012786)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.777581299);(89.04171392,1.382930835);(90.04953852,0.7122800381);(91.05736312,0.6481719577);(108.020578,0.6473266964);(109.0284026,0.9168702637);(121.0284026,2.938162622);(122.0362272,3.363302384);(123.0440518,2.72699187);(137.0233167,0.796194789);(138.0311413,1.254424709);(626.2181784,0.858246241);(641.2052679,0.992926098);(642.2130925,1.639953526);(643.2153586,0.8340628894);(655.2209171,1.164710004);(656.2287417,1.564172362);(657.2310336,0.8134999337);(721.2130832,1.255730019);(722.2157362,0.6465745484);(722.2209078,1.373309123);(723.2235618,0.7073219776);(764.2498683,1.414619051);(765.2522881,0.8326401102);(765.2576929,0.8122643461);(766.2655175,0.6914047135);(777.2576929,0.9740573768);(779.2369578,8.776796264);(780.2393777,5.167967082);(781.2390506,2.566804189);(782.2399958,0.8705293091)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.219715612);(89.04171392,1.376172789);(90.04953852,0.7087992989);(91.05736312,0.645004499);(108.020578,0.6441633683);(109.0284026,0.9123897418);(121.0284026,2.923914387);(122.0362272,3.346756908);(123.0440518,2.713665724);(137.0233167,0.7923039788);(138.0311413,1.24829464);(626.2181784,0.8540522004);(641.2052679,0.9880739098);(642.2130925,1.631939473);(643.2153586,0.829987027);(655.2209171,1.159018349);(656.2287417,1.556528632);(657.2310336,0.8095245575);(692.2103445,0.6403829688);(721.2130832,1.275418682);(722.2157362,0.6567122278);(722.2209078,1.395598087);(723.2235618,0.7188018942);(764.2498683,1.303965368);(765.2522881,0.7675097171);(765.2576929,0.6956329064);(777.2576929,0.9692973954);(779.2369578,8.733906196);(780.2393777,5.142712485);(781.2390506,2.554260841);(782.2399958,0.8662752442)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.134760303);(109.0284026,0.8883154565);(121.0284026,2.84734028);(122.0362272,3.257873372);(123.0440518,2.642063031);(137.0233167,0.7713982724);(138.0311413,1.21535718);(626.2181784,0.8315172075);(641.2052679,1.141833907);(642.2130925,2.245004979);(643.2153586,1.141785611);(655.2209171,1.453950738);(656.2232079,0.7559573821);(656.2287417,1.799242105);(657.2310336,0.9357557829);(721.2130832,1.329819777);(722.2157362,0.6847233149);(722.2209078,1.555529872);(723.2235618,0.8011746566);(764.2498683,1.613041619);(765.2522881,0.9494309792);(765.2576929,0.8395369795);(766.2655175,0.7000384835);(776.2498683,1.214227048);(777.2523055,0.7282819938);(777.2576929,1.220970698);(778.2601311,0.7325099449);(779.2369578,8.503453639);(780.2393777,5.007017045);(781.2390506,2.4868642);(782.2399958,0.8434177345)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.988151103);(109.0284026,0.8467699456);(121.0284026,2.71512709);(122.0362272,3.104552745);(123.0440518,2.518496726);(137.0233167,0.7353208462);(138.0311413,1.158516297);(612.2025292,0.8619805134);(626.2181784,0.7926280866);(641.2052679,1.234383623);(642.2130925,2.346187206);(643.2153586,1.193245814);(655.2209171,1.385951104);(656.2232079,0.7206021089);(656.2287417,1.715093583);(657.2310336,0.8919915415);(721.2130832,1.267625607);(722.2209078,1.482779496);(723.2235618,0.7637046225);(764.2498683,1.641032829);(765.2522881,0.9659065136);(765.2576929,0.8309675987);(766.2655175,0.7412868214);(776.2498683,1.15743902);(777.2523055,0.6942210673);(777.2576929,1.163867277);(778.2601311,0.6982512819);(779.2369578,8.105756713);(780.2393777,4.772844511);(781.2390506,2.370556369);(782.2399958,0.8039720394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.945629246);(109.0284026,0.7419339218);(122.0362272,1.169736971);(123.0440518,0.9230618445);(179.0522772,1.642368283);(181.0679264,0.7422508205);(194.075751,1.516421854);(195.0835756,2.207009609);(210.0706651,1.013521622);(554.1786546,0.8805251882);(569.1657441,1.018868419);(570.1735687,1.682804838);(571.1760599,0.712117792);(583.1813933,1.188158689);(584.1892179,1.59566206);(585.1917339,0.6935817881);(721.2130832,1.249587097);(722.2157362,0.6434115616);(722.2209078,1.461679312);(723.2235618,0.7528369864);(764.2498683,1.515721174);(765.2522881,0.8921484864);(765.2576929,0.8919562337);(776.2498683,1.140968482);(777.2523055,0.684342193);(777.2576929,1.243947685);(778.2601311,0.7462947733);(779.2369578,7.990410529);(780.2393777,4.704926188);(781.2390506,2.336822982);(782.2399958,0.7925313916)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.936663699);(109.0284026,0.7396757138);(122.0362272,1.166176668);(123.0440518,0.9202523415);(179.0522772,1.637569815);(181.0679264,0.739991648);(193.0679264,1.498549126);(194.075751,1.511608199);(195.0835756,2.200292182);(210.0706651,1.010436788);(554.1786546,0.877845153);(569.1657441,1.015767311);(570.1735687,1.677682922);(571.1760599,0.7099503348);(583.1813933,1.184542317);(584.1892179,1.590805378);(585.1917339,0.6914707485);(721.2130832,1.245783756);(722.2209078,1.457230431);(723.2235618,0.750545593);(764.2498683,1.511107807);(765.2522881,0.8894330736);(765.2576929,0.8892414061);(776.2498683,1.137495741);(777.2523055,0.6822592757);(777.2576929,1.143813236);(778.2601311,0.6862200476);(779.2369578,7.966090292);(780.2393777,4.690605907);(781.2390506,2.329710445);(782.2399958,0.7901191813)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.088777989);(109.0284026,0.7994357577);(121.0284026,1.546947484);(122.0362272,1.267150727);(123.0440518,1.232489927);(433.1497034,0.6772912595);(540.1630054,0.6106314022);(554.1786546,0.6542332476);(642.2130925,1.199416182);(643.2153586,0.6100102902);(655.2209171,1.220410918);(656.2232079,0.6345322561);(656.2287417,1.862608872);(657.2310336,0.9687117809);(657.2365663,0.6223980108);(671.2158312,0.5984266707);(685.2314804,0.6874026397);(692.2103445,0.8504275048);(705.2181691,1.465607945);(706.2208209,0.7540910904);(721.2130832,1.619678401);(722.2157362,0.8339713273);(722.2209078,1.77229651);(723.2235618,0.9128201736);(723.2287324,0.8034101196);(764.2498683,0.7599076135);(776.2498683,0.8016384916);(779.2369578,11.09135331);(780.2393777,6.530828231);(781.2390506,3.243704341);(782.2399958,1.100099381)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.908782807);(109.0284026,0.8242788849);(121.0284026,2.643516204);(122.0362272,3.021587156);(123.0440518,2.451602922);(137.0233167,0.7157899856);(138.0311413,1.127744939);(181.0679264,0.6514906123);(195.0835756,0.810310219);(570.1735687,0.6862197465);(626.2181784,0.771575088);(641.2052679,0.8926541183);(642.2130925,1.47434061);(643.2153586,0.7498339248);(655.2209171,1.047090195);(656.2287417,1.406212309);(657.2310336,0.7313475469);(721.2130832,1.233956197);(722.2209078,1.443395382);(723.2235618,0.7434198602);(764.2498683,1.496761243);(765.2522881,0.8809887333);(765.2576929,0.8807988855);(776.2498683,1.126696276);(777.2523055,0.6757818581);(777.2576929,1.228387328);(778.2601311,0.7369594827);(779.2369578,7.890459669);(780.2393777,4.646072964);(781.2390506,2.30759201);(782.2399958,0.782617734)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,2.91694141);(109.0284026,0.8265908364);(121.0284026,2.650878564);(122.0362272,3.030114368);(123.0440518,2.458479219);(137.0233167,0.7177976455);(138.0311413,1.130908058);(181.0679264,0.6533179243);(195.0835756,0.812582991);(570.1735687,0.6881444674);(626.2181784,0.773739215);(641.2052679,0.8951578498);(642.2130925,1.478475866);(643.2153586,0.7519370718);(655.2209171,1.050027091);(656.2287417,1.410156477);(657.2310336,0.733398843);(721.2130832,1.237417218);(722.2209078,1.447443842);(723.2235618,0.7455050169);(764.2498683,1.500959384);(765.2522881,0.8834597455);(765.2576929,0.8832693652);(776.2498683,1.129856453);(777.2523055,0.6776773026);(777.2576929,1.13613152);(778.2601311,0.6816114743);(779.2369578,7.912590965);(780.2393777,4.659104349);(781.2390506,2.314064383);(782.2399958,0.7848128336)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0289544,1.390238983);(111.0446045,1.161093545);(137.023869,3.551994534);(139.0395191,5.998814874);(151.0395191,0.7735570279);(153.0551691,1.719229873);(167.0344337,2.398636622);(169.0500838,8.367521161);(181.0500838,0.953142632);(183.0657338,0.6485011085);(287.0555631,0.7011586661);(289.0712131,4.893388197);(291.0868632,1.496834771);(299.0555631,0.5819172991);(301.0712131,1.372833136);(405.0610424,0.9243101549);(407.0766924,2.373848981);(409.0923425,2.224913144);(409.0923425,1.577990478);(411.1079926,3.625002206);(413.1236426,1.022689667);(415.1392927,0.938723287);(425.0872571,0.9570020173);(427.1029072,4.993462585);(453.1185573,0.861163315);(457.1134719,1.261813643);(547.1240366,0.605585642);(549.1396866,0.9697962971);(561.1396866,10.77050228);(561.1396866,2.074434632);(579.1502513,28.80989924)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(109.0289544,1.722368777);(111.0446045,1.826384072);(123.0446045,4.041061281);(137.023869,2.594709856);(139.0395191,7.10312545);(167.0344337,2.199170571);(169.0500838,4.978054976);(287.0555631,3.00694264);(289.0712131,5.877460494);(299.0555631,1.561952087);(301.0712131,2.123035821);(303.0868632,1.704643404);(305.0661278,1.729048651);(333.0610424,2.742281545);(335.0766924,5.606958503);(407.0766924,2.649528759);(409.0923425,2.99303703);(411.1079926,4.451498498);(425.0872571,2.021392467);(427.1029072,2.091556978);(427.1029072,1.439844179);(437.0872571,1.716021427);(439.1029072,2.173771088);(439.1029072,3.576872152);(455.0978218,4.834638197);(457.1134719,3.107269563);(457.1134719,7.87984681);(469.1134719,1.571515665);(549.1396866,4.801934419);(561.1396866,3.764805869);(579.1502513,2.109268772)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(81.03403978,1.547764808);(109.0289544,4.524165123);(111.0446045,1.953534723);(123.0446045,11.51120333);(135.0446045,1.566191798);(137.023869,7.27261997);(139.0395191,7.205468635);(169.0500838,4.295498417);(179.0344337,1.4368951);(181.0500838,1.738611748);(241.0500838,6.059870655);(243.0657338,6.329860275);(259.0606485,1.612847259);(287.0555631,2.662678752);(289.0712131,3.501752824);(289.0712131,3.282930059);(299.0555631,3.894892988);(301.0712131,2.554111243);(395.1130779,3.249039887);(423.0716071,2.000683887);(425.0872571,2.086995258);(437.0872571,2.995304339);(439.1029072,1.720460782);(441.1185573,1.2566756);(453.0821717,2.030708964);(453.1185573,1.32487721);(491.0978218,1.317857645);(517.1134719,1.721875449);(519.1291219,1.712017542);(561.1396866,3.793773254);(561.1396866,1.838832476)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0289544,3.057495741);(121.0289544,0.712054847);(125.023869,0.3937192899);(135.008219,0.3937651422);(137.023869,8.473253846);(139.0395191,0.9030901942);(167.0344337,1.039131769);(245.0449984,0.2464421499);(271.0606485,0.6209744013);(285.039913,0.2060638139);(287.0555631,1.078072701);(289.0712131,6.033890848);(291.0868632,0.2609364625);(331.0817778,0.253036098);(395.0766924,1.250641612);(397.0923425,0.365114718);(409.0923425,0.432976011);(425.0872571,3.529829451);(427.1029072,0.2685332349);(439.1029072,2.833236819);(455.0978218,0.713453918);(467.0978218,2.073886478);(469.1134719,1.420724881);(507.1291219,0.2163887716);(519.1291219,0.3139226314);(535.1240366,0.2631090688);(535.1240366,0.5841437683);(547.1240366,1.087508624);(559.1240366,4.656571308);(561.1033011,0.3585190079);(577.1346012,55.95951239)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,3.649713343);(125.023869,2.778044208);(137.023869,15.38017549);(151.0395191,1.347715233);(167.0344337,2.047884429);(179.0344337,0.9058141496);(245.0449984,1.609206768);(247.0606485,0.9573698099);(257.0449984,1.903734121);(259.0606485,3.848807154);(271.0606485,3.003501012);(287.0555631,2.399199069);(289.0712131,16.00698363);(333.0610424,1.050691473);(395.0766924,0.852538429);(423.0716071,0.9725541889);(425.0872571,3.114844316);(425.0872571,0.8743881647);(451.1029072,2.002063603);(453.0821717,1.575267778);(455.0978218,3.598637189);(455.0978218,4.931880944);(467.0978218,1.442011212);(469.1134719,1.928993925);(519.1291219,1.001947787);(535.1240366,1.784901912);(545.1083865,0.8513432268);(547.1240366,4.224841588);(559.1240366,4.695938998);(561.1033011,0.8336056528);(577.1346012,8.425401197)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(83.01330434,1.86204774);(107.0133043,5.172727777);(109.0289544,9.607660497);(111.0446045,1.069396484);(121.0289544,3.456265811);(125.023869,25.2148999);(129.0551691,2.153660918);(131.0708192,2.153660918);(137.023869,5.406943821);(149.023869,0.9714582622);(151.0395191,5.476931894);(167.0344337,1.271010019);(179.0344337,4.888435524);(181.0500838,1.872771738);(245.0449984,0.8966031274);(247.0606485,2.024703677);(259.0606485,1.607154798);(271.0606485,3.257745959);(283.0242629,0.8897819701);(285.039913,2.475309892);(287.0555631,0.9258336066);(289.0712131,6.747269042);(407.0766924,0.9294278535);(409.0923425,1.457910205);(411.1079926,0.9379465269);(425.0872571,1.024531113);(437.0872571,0.930237235);(465.0821717,1.079869238);(469.1134719,0.8682833298);(547.1240366,1.209550725);(559.1240366,2.159970403)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(559.12459,12.57);(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	(121.0295,16.33);(121.0295,16.33);(123.04515,40.22);(123.04515,40.22);(125.02442,13.47);(125.02442,13.47);(125.0608,6.48);(135.00877,11.58);(135.00877,11.58);(135.04515,10.91);(149.02442,14.18);(271.0612,7.5);(271.0612,7.5);(271.0612,7.5);(283.02481,6.36);(283.02481,6.36);(283.02481,6.36);(287.05611,13.57);(287.05611,13.57);(287.05611,13.57);(287.05611,13.57);(287.05611,13.57);(287.05611,13.57);(287.05611,13.57);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(289.07176,30.19);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(291.08741,8.4);(409.09289,8.54);(409.09289,8.54);(409.09289,8.54);(409.09289,8.54);(411.10854,6.49);(411.10854,6.49);(411.10854,6.49);(411.10854,6.49);(425.08781,17.84);(425.08781,17.84);(425.08781,17.84);(425.08781,17.84);(427.10346,17.81);(427.10346,17.81);(427.10346,17.81);(451.10346,15.02);(451.10346,15.02);(451.10346,15.02);(451.10346,15.02);(451.10346,15.02);(451.10346,15.02);(453.08272,17.27);(453.08272,17.27);(455.09837,56.46);(455.09837,56.46);(455.09837,56.46);(455.09837,56.46);(461.05142,11.15);(461.05142,11.15);(465.08272,15.64);(465.08272,15.64);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(467.09837,23.5);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(469.11402,23.25);(507.12967,6.99);(507.12967,6.99);(507.12967,6.99);(507.12967,6.99);(507.12967,6.99);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(535.12459,7.15);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(545.10894,19.8);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(547.12459,18.97);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(549.14024,34.65);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(559.12459,20.21);(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	high	View Spectrum	(41.00329,43.15);(109.0295,37.47);(109.0295,37.47);(109.0295,37.47);(109.0295,37.47);(109.0295,37.47);(109.0295,37.47);(121.0295,98.7);(121.0295,98.7);(123.04515,46.58);(123.04515,46.58);(125.02442,45.88);(125.02442,45.88);(137.02442,42.87);(137.02442,42.87);(137.02442,42.87);(139.04007,33.64);(139.04007,33.64);(167.03498,100.0);(167.03498,100.0);(271.0612,46.06);(271.0612,46.06);(271.0612,46.06);(285.04046,31.63);(285.04046,31.63);(285.04046,31.63);(285.04046,31.63);(287.05611,54.63);(287.05611,54.63);(287.05611,54.63);(287.05611,54.63);(287.05611,54.63);(287.05611,54.63);(287.05611,54.63);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(289.07176,65.34);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(291.08741,47.05);(301.07176,81.3);(301.07176,81.3);(301.07176,81.3);(397.09289,33.57);(407.07724,37.0);(407.07724,37.0);(409.09289,61.42);(409.09289,61.42);(409.09289,61.42);(409.09289,61.42);(411.10854,55.1);(411.10854,55.1);(411.10854,55.1);(411.10854,55.1);(439.10346,49.95);(439.10346,49.95);(439.10346,49.95);(439.10346,49.95);(455.09837,34.47);(455.09837,34.47);(455.09837,34.47);(455.09837,34.47);(463.06707,29.64);(463.06707,29.64);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(467.09837,31.43);(493.11402,55.08);(493.11402,55.08);(493.11402,55.08);(495.12967,34.65);(495.12967,34.65);(519.12967,86.03);(519.12967,86.03);(519.12967,86.03);(519.12967,86.03);(521.14532,52.2);(521.14532,52.2);(521.14532,52.2);(521.14532,52.2);(521.14532,52.2);(521.14532,52.2);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(531.12967,48.93);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(535.12459,58.01);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(549.14024,51.85);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64);(559.12459,39.64)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(289.07066,6.41);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(291.08631,5.92);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(469.11292,40.89);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(561.13914,17.42);(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);(579.1497,100.0);(579.1497,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(123.04406,19.14);(123.04406,19.14);(135.04406,12.52);(151.03897,20.98);(151.03897,20.98);(153.05462,13.39);(153.05462,13.39);(153.05462,13.39);(167.03389,15.43);(167.03389,15.43);(167.03389,15.43);(179.03389,40.34);(179.03389,40.34);(181.04954,21.52);(181.04954,21.52);(183.06519,13.9);(183.06519,13.9);(271.0601,14.37);(271.0601,14.37);(273.07575,40.16);(273.07575,40.16);(273.07575,40.16);(273.07575,40.16);(287.05501,15.62);(287.05501,15.62);(287.05501,15.62);(287.05501,15.62);(287.05501,15.62);(287.05501,15.62);(287.05501,15.62);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(289.07066,55.45);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(291.08631,100.0);(293.10196,34.79);(293.10196,34.79);(293.10196,34.79);(293.10196,34.79);(293.10196,34.79);(293.10196,34.79);(295.11761,30.65);(295.11761,30.65);(295.11761,30.65);(295.11761,30.65);(295.11761,30.65);(295.11761,30.65);(303.08631,19.16);(303.08631,19.16);(303.08631,19.16);(303.08631,19.16);(303.08631,19.16);(303.08631,19.16);(329.06558,18.27);(333.09688,7.22);(427.10236,9.14);(427.10236,9.14);(427.10236,9.14);(427.10236,9.14);(427.10236,9.14);(439.10236,15.76);(439.10236,15.76);(439.10236,15.76);(451.10236,13.98);(451.10236,13.98);(451.10236,13.98);(451.10236,13.98);(453.11801,23.28);(453.11801,23.28);(453.11801,23.28);(453.11801,23.28);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(457.11292,15.05);(467.09727,9.39);(467.09727,9.39);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(469.11292,34.77);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(471.12857,31.14);(523.15987,12.14);(523.15987,12.14);(523.15987,12.14);(523.15987,12.14);(523.15987,12.14);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(551.15479,20.38);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(561.13914,47.4);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99);(579.1497,98.99)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(115.07536,11.46);(115.07536,11.46);(115.07536,11.46);(117.09101,8.65);(117.09101,8.65);(117.09101,8.65);(123.04406,100.0);(123.04406,100.0);(125.05971,40.85);(125.05971,40.85);(125.05971,40.85);(139.03897,14.63);(139.03897,14.63);(139.03897,14.63);(139.03897,14.63);(139.03897,14.63);(153.05462,17.72);(153.05462,17.72);(153.05462,17.72);(157.08592,14.28);(159.10157,10.94);(179.03389,8.76);(179.03389,8.76);(269.04445,11.04);(269.04445,11.04);(269.04445,11.04);(287.05501,10.0);(287.05501,10.0);(287.05501,10.0);(287.05501,10.0);(287.05501,10.0);(287.05501,10.0);(287.05501,10.0);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(291.08631,21.27);(293.10196,13.38);(293.10196,13.38);(293.10196,13.38);(293.10196,13.38);(293.10196,13.38);(293.10196,13.38);(295.11761,12.98);(295.11761,12.98);(295.11761,12.98);(295.11761,12.98);(295.11761,12.98);(295.11761,12.98);(299.05501,7.12);(301.07066,16.49);(301.07066,16.49);(303.08631,19.6);(303.08631,19.6);(303.08631,19.6);(303.08631,19.6);(303.08631,19.6);(303.08631,19.6);(411.10744,10.34);(411.10744,10.34);(427.10236,22.38);(427.10236,22.38);(427.10236,22.38);(427.10236,22.38);(427.10236,22.38);(429.11801,7.18);(429.11801,7.18);(429.11801,7.18);(429.11801,7.18);(429.11801,7.18);(453.11801,8.6);(453.11801,8.6);(453.11801,8.6);(453.11801,8.6);(467.09727,8.54);(467.09727,8.54);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(471.12857,17.64);(521.14422,9.89);(521.14422,9.89);(523.15987,7.61);(523.15987,7.61);(523.15987,7.61);(523.15987,7.61);(523.15987,7.61);(535.12349,7.87);(535.12349,7.87);(535.12349,7.87);(535.12349,7.87);(535.12349,7.87);(549.13914,7.2);(549.13914,7.2);(549.13914,7.2);(549.13914,7.2);(549.13914,7.2);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(551.15479,14.62);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(561.13914,16.74);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31);(579.1497,11.31)

Food Sources

	Name	Group
	Apple	Fruit, Pomes	Publications	Show
	Green tea	Teas and herbal teas	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 B7