PhytoHub: Showing entry for Procyanidin dimer B1

Procyanidin dimer B1

Identification

PhytoHub ID

PHUB000276

Name

Procyanidin dimer B1

Systematic Name

Not Available

Synonyms

(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,
3,3',4',5,7-Pentahydroxyflavan-(4→8)-3,3',4',5,7-pentahydroxyflavan; (2R,2'R,3R,3'S,4α)-form
Epicatechin-(4b,8)-catechin
Proanthocyanidin B1
procyanidin B1

CAS Number

20315-25-7

Average Mass

578.526

Monoisotopic Mass

578.142426277

Chemical Formula

C₃₀H₂₆O₁₂

IUPAC Name

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

InChI Key

XFZJEEAOWLFHDH-UKWJTHFESA-N

InChI Identifier

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

SMILES

O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.38e-01 g/l
LogS (ALOGPS): -3.62
LogP (ALOGPS): 2.29
Hydrogen Acceptors: 12
Hydrogen Donors: 10
Rotatable Bond Count: 3
Polar Surface Area: 220.75999999999996
Refractivity: 146.508
Polarizability: 55.77368946324186
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.176560370760914
pKa (strongest acidic): 8.693248815093794
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 75633
ChEBI: 75630
PubChem: 11250133
MetaboLights: MTBLC75633
Phenol-Explorer: 150
FooDB (Compounds): FDB000958
PeakForestCompound: 000242

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Biflavonoids and polyflavonoids
Direct Parent Name: Biflavonoids and polyflavonoids
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzene and substituted derivatives", "Catechins", "Catechols", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
External Descriptor Annotations: ["Proanthocyanidins", "biflavonoid", "hydroxyflavan", "polyphenol", "proanthocyanidin"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "Catechin", "Catechol", "Chromane", "Ether", "Flavan", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Proanthocyanidin", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(108.020578,1.277226692);(109.0284026,1.645505805);(110.0362272,1.304032582);(121.0284026,1.179454847);(122.0362272,2.032646863);(123.0440518,2.200001885);(138.0311413,0.9769297346);(287.0550066,0.9852046783);(289.0706558,1.097238306);(299.0550066,0.863497376);(302.0784804,0.9562262376);(303.086305,0.8747706412);(410.099607,0.7998086219);(424.0788719,0.8772114354);(425.0866965,1.081420377);(426.0945211,3.672027027);(427.0979193,0.9266018821);(427.1023457,0.7827780313);(428.1101703,0.8567590621);(439.1023457,2.416918561);(440.1101703,1.745676459);(534.1156477,1.168082409);(546.1156477,0.7840774276);(547.1234723,1.078974194);(548.1312969,3.028593915);(549.1346947,1.006547318);(549.1391215,1.760686506);(550.1469461,1.35038707);(560.1312969,4.170378275);(561.1346933,1.432700004);(561.1391215,2.23445579)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.305726281);(108.020578,1.028047275);(109.0284026,1.324477299);(110.0362272,1.049623494);(121.0284026,0.9493501426);(122.0362272,1.636089413);(123.0440518,1.770794455);(138.0311413,0.7863364884);(299.0550066,0.8090518345);(303.086305,0.7530338366);(359.0945304,0.7056694739);(361.1101796,0.7859124827);(482.1391308,1.384197375);(497.1262203,0.8062492163);(498.1340449,2.740868125);(499.1368749,0.9257471678);(511.1418695,1.727050115);(512.1496941,1.247398193);(577.1340356,0.9729723834);(578.1418602,1.269944249);(606.1551715,0.8428111148);(620.1708207,1.717078111);(621.1737592,0.7173338932);(621.1786453,0.8737518487);(632.1708207,2.491368238);(633.1737701,1.068692816);(633.1786453,1.607427752);(634.1815958,0.689760453);(635.1579102,5.993634804);(636.1608486,2.505274357);(637.1614196,0.8521279236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.143140946);(73.04679982,6.378892753);(74.05462442,0.8210191418);(75.02606472,3.698239851);(75.06244902,1.248284488);(88.03388932,0.6218906568);(89.04171392,2.447141738);(90.04953852,0.631615886);(91.05736312,1.146961663);(108.020578,1.119333195);(109.0284026,1.442084856);(110.0362272,1.142825284);(123.0440518,3.108106379);(246.0522679,0.6389864276);(287.0550066,0.8634115679);(289.0706558,0.9615953584);(290.0784804,0.6322589663);(482.1391308,1.179048243);(483.1469554,0.6091882613);(498.1340449,1.509610653);(511.1418695,1.227626164);(512.1496941,1.33068267);(548.1312969,0.7472703475);(561.1391215,0.8301743206);(577.1340356,0.7259628463);(620.1708207,1.078820672);(622.1864699,0.6627043633);(632.1708207,1.32567031);(633.1786453,0.8750800108);(635.1579102,2.702331765);(636.1608486,1.129545376)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.281167685);(108.020578,1.022202111);(109.0284026,1.316946724);(110.0362272,1.043655654);(121.0284026,0.9439524263);(122.0362272,1.626787106);(123.0440518,1.760726256);(287.0550066,0.7884882991);(289.0706558,0.8781521082);(482.1391308,1.763725702);(483.1469554,0.8964153096);(484.15478,0.6679180161);(497.1262203,0.6986888707);(498.1340449,2.464441939);(499.1368749,0.8323823114);(511.1418695,1.696928578);(512.1496941,1.352227295);(577.1340356,0.9674403582);(578.1418602,1.262723732);(606.1551715,0.6040481432);(620.1708207,1.970410192);(621.1737592,0.8231669868);(621.1786453,1.055326657);(622.1864699,0.9788224037);(632.1708207,2.477203076);(633.1737701,1.062616554);(633.1786453,1.598288406);(634.1815958,0.6858386848);(635.1579102,5.959556819);(636.1608486,2.491030129);(637.1614196,0.8472829833)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.175071553);(108.020578,0.9969481621);(109.0284026,1.284410981);(110.0362272,1.017871686);(121.0284026,0.9206316699);(122.0362272,1.586596621);(123.0440518,1.717226746);(138.0311413,0.7625492871);(287.0550066,0.7718175082);(289.0706558,0.8890951901);(482.1391308,1.720152089);(483.1469554,0.8742689784);(497.1262203,0.6849847956);(498.1340449,2.36543915);(499.1368749,0.7989434347);(511.1418695,1.655005217);(512.1496941,1.31881993);(577.1340356,0.9435393223);(578.1418602,1.231527592);(606.1551715,0.7377645886);(619.1629961,0.6787179694);(620.1708207,2.046525997);(621.1737592,0.854965451);(621.1786453,1.029254352);(622.1864699,0.9311541445);(632.1708207,2.416002694);(633.1737701,1.036364148);(633.1786453,1.558801994);(635.1579102,5.812323369);(636.1608486,2.429488143);(637.1614196,0.8263504877)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.185061217);(73.04679982,6.61363158);(74.05462442,0.8523428316);(75.02606472,3.173889242);(75.06244902,1.294060493);(89.04171392,2.536881194);(90.04953852,0.6564527964);(91.05736312,1.189022045);(108.020578,0.6654823027);(109.0284026,1.027275912);(110.0362272,0.8572289022);(123.0440518,2.434713806);(138.0311413,0.887555931);(139.0389659,2.228212477);(359.0945304,0.6566432733);(361.1101796,0.8132758795);(426.0945211,0.6556617369);(482.1391308,0.7798557198);(498.1340449,1.528710589);(511.1418695,1.338858602);(512.1496941,1.374122853);(548.1312969,0.7746735964);(561.1391215,0.860617752);(577.1340356,0.7525847251);(606.1551715,0.9482232201);(620.1708207,1.118382246);(632.1708207,1.517806408);(633.1737701,0.6510754932);(633.1786453,0.9071701847);(635.1579102,2.34286927);(636.1608486,0.9792939505)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.310666567);(108.020578,1.029223085);(109.0284026,1.325992145);(110.0362272,1.050823981);(121.0284026,0.9504359439);(122.0362272,1.63796066);(123.0440518,1.772819767);(138.0311413,0.7872358459);(359.0945304,0.7064765701);(361.1101796,0.7868113553);(482.1391308,1.383417891);(497.1262203,0.8047194941);(498.1340449,2.628783763);(499.1368749,0.8878898994);(511.1418695,1.729025396);(512.1496941,1.248824882);(577.1340356,0.9740852022);(578.1418602,1.271396724);(606.1551715,0.8789953017);(618.1551715,0.7173895529);(619.1629961,0.742613964);(620.1708207,2.197743965);(621.1737592,0.9181389158);(621.1786453,1.215575998);(622.1864699,1.031054774);(632.1708207,2.437898728);(633.1737701,1.045756631);(633.1786453,1.609266217);(635.1579102,6.000489911);(636.1608486,2.508139718);(637.1614196,0.8531025289)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.305726281);(108.020578,1.028047275);(109.0284026,1.324477299);(110.0362272,1.049623494);(121.0284026,0.9493501426);(122.0362272,1.636089413);(123.0440518,1.770794455);(138.0311413,0.7863364884);(299.0550066,0.8090518345);(303.086305,0.7530338366);(359.0945304,0.7056694739);(361.1101796,0.7859124827);(482.1391308,1.384197375);(497.1262203,0.8062492163);(498.1340449,2.740868125);(499.1368749,0.9257471678);(511.1418695,1.727050115);(512.1496941,1.247398193);(577.1340356,0.9729723834);(578.1418602,1.269944249);(606.1551715,0.8428111148);(620.1708207,1.717078111);(621.1737592,0.7173338932);(621.1786453,0.8737518487);(632.1708207,2.491368238);(633.1737701,1.068692816);(633.1786453,1.607427752);(634.1815958,0.689760453);(635.1579102,5.993634804);(636.1608486,2.505274357);(637.1614196,0.8521279236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.891706454);(108.020578,0.9294819386);(109.0284026,1.197491358);(110.0362272,0.9489895103);(121.0284026,0.8583299934);(122.0362272,1.479227265);(123.0440518,1.60101729);(138.0311413,0.7109454801);(179.0522772,3.950484709);(181.0679264,1.064834493);(194.075751,0.7415549676);(195.0835756,1.235366533);(299.0550066,0.6601601083);(303.086305,0.7145620137);(361.1101796,0.7105621265);(426.0945211,0.9931103148);(482.1391308,0.9790686556);(498.1340449,1.224519881);(511.1418695,0.7807334973);(577.1340356,0.8796874219);(578.1418602,1.148186734);(606.1551715,0.7595408795);(620.1708207,1.922993645);(621.1737592,0.8033580471);(621.1786453,1.169287184);(622.1864699,0.8341027187);(632.1708207,2.195315154);(633.1737701,0.9416984202);(633.1786453,1.453313577);(635.1579102,3.017312859);(636.1608486,1.261204057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.760527787);(108.020578,0.8982411142);(109.0284026,1.157242467);(110.0362272,0.9170930167);(121.0284026,0.8294806575);(122.0362272,1.429508947);(123.0440518,1.547205486);(138.0311413,0.6870498862);(179.0522772,3.825504797);(181.0679264,1.029044333);(182.075751,0.8154953899);(193.0679264,0.9545754457);(194.075751,0.7151369851);(195.0835756,1.193844619);(303.086305,0.6905448645);(426.0945211,0.9597308766);(482.1391308,0.9461611717);(498.1340449,1.183362534);(511.1418695,0.7544922579);(577.1340356,0.8501202413);(578.1418602,1.109595021);(606.1551715,0.7340119453);(620.1708207,1.858359891);(621.1737592,0.7763563738);(621.1786453,1.129986264);(622.1864699,0.806067686);(632.1708207,2.1215284);(633.1737701,0.9100469875);(633.1786453,1.404466243);(635.1579102,2.911156054);(636.1608486,1.216831664)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.981170036);(108.020578,0.9507849855);(109.0284026,1.224936985);(110.0362272,0.9707396564);(121.0284026,0.8780022897);(122.0362272,1.513130073);(123.0440518,1.637711436);(179.0522772,4.035434383);(181.0679264,1.089239722);(194.075751,0.7596217669);(195.0835756,1.263680231);(287.0550066,0.7333998121);(289.0706558,0.8167991736);(426.0945211,1.220645542);(439.1023457,0.6634705518);(482.1391308,1.001508194);(498.1340449,1.282294807);(511.1418695,0.7797437057);(512.1496941,0.6809272883);(577.1340356,0.8998492148);(578.1418602,1.174502334);(620.1708207,1.722353762);(621.1737592,0.7195378718);(621.1786453,1.02257668);(622.1864699,0.9629158514);(632.1708207,2.273573313);(633.1737701,0.9752678985);(633.1786453,1.486622462);(634.1815958,0.6379219109);(635.1579102,3.089867423);(636.1608486,1.291531079)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.866418942);(108.020578,0.9234600234);(109.0284026,1.189733067);(110.0362272,0.9428412096);(121.0284026,0.8527690564);(122.0362272,1.469643667);(123.0440518,1.59064464);(179.0522772,3.926431123);(181.0679264,1.057935657);(182.075751,0.8383911401);(193.0679264,0.9813759908);(194.075751,0.7364555549);(195.0835756,1.227362856);(287.0550066,0.712322363);(289.0706558,0.7933248794);(426.0945211,1.185564957);(482.1391308,0.9727254786);(498.1340449,1.245442461);(511.1418695,0.7573343622);(512.1496941,0.6613578666);(577.1340356,0.8739881147);(578.1418602,1.140747877);(620.1708207,1.672854399);(621.1737592,0.6988588062);(621.1786453,0.9931884699);(622.1864699,0.9352422558);(632.1708207,2.208232247);(633.1737701,0.9472393128);(633.1786453,1.443897868);(635.1579102,2.996827635);(636.1608486,1.252641456)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.343862621);(75.02606472,4.552654828);(91.05736312,1.062722992);(108.020578,1.037123699);(109.0284026,1.336170844);(110.0362272,1.05889041);(121.0284026,0.9577317649);(122.0362272,1.650534119);(123.0440518,1.786428444);(246.0522679,0.5920560295);(287.0550066,0.7999982513);(289.0706558,0.8909709272);(554.1786546,0.9773551737);(570.1735687,1.251488211);(583.1813933,1.011728187);(584.1892179,1.096659019);(620.1708207,0.618740119);(632.1708207,0.6492091709);(633.1786453,0.9574033365);(649.1735594,1.513616908);(650.176511,0.6500729098);(650.181384,1.652481417);(651.1843368,0.7099607815);(651.1892086,0.7770831909);(692.2103445,0.8882341597);(704.2103445,1.229972941);(705.2129953,0.6326666012);(705.2181691,0.7203861547);(707.197434,8.290288868);(708.2000692,4.17337594);(709.1999945,1.771343114)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.445083372);(75.02606472,0.6050703203);(89.04171392,2.320074362);(90.04953852,0.5966242103);(91.05736312,1.087405894);(108.020578,0.6086088826);(109.0284026,0.9394829015);(110.0362272,0.7839684424);(246.0522679,0.605807177);(287.0550066,0.8215693201);(289.0706558,0.9464067905);(554.1786546,1.000055314);(570.1735687,1.280555391);(583.1813933,1.035226678);(584.1892179,1.122130122);(620.1708207,0.6331110337);(632.1708207,0.6812256218);(633.1786453,0.9621347527);(649.1735594,1.548772313);(650.176511,0.6651715627);(650.181384,1.690862102);(651.1843368,0.7264503956);(651.1892086,0.7951317962);(692.2103445,0.9088643676);(704.2103445,1.258540405);(705.2129953,0.6473609736);(705.2181691,0.7371179095);(707.197434,10.99401437);(708.2000692,5.534445877);(709.1999945,2.349034148);(710.201239,0.6786179176)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.70672529);(75.02606472,4.90475507);(90.04953852,0.6341100337);(91.05736312,1.151193252);(108.020578,0.6443099516);(109.0284026,0.9945930796);(110.0362272,0.8299561239);(359.0945304,1.263608249);(360.102355,0.8105307618);(361.1101796,0.8588549382);(362.1180042,0.7523451458);(371.0945304,0.7866675899);(375.1258288,0.7321935604);(570.1735687,1.355672921);(583.1813933,1.115799906);(584.1892179,1.078543373);(620.1708207,0.6702494017);(632.1708207,0.7032549612);(633.1786453,1.037105877);(649.1735594,1.63962348);(650.176511,0.7041906052);(650.181384,1.790048273);(651.1843368,0.7690640617);(651.1892086,0.8417743213);(692.2103445,0.7052327594);(704.2103445,1.236795886);(705.2129953,0.6361761495);(705.2181691,0.7803573332);(707.197434,8.994946254);(708.2000692,4.528104252);(709.1999945,1.921903611)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.282974609);(75.02606472,4.493202783);(89.04171392,2.235729186);(91.05736312,1.047873781);(108.020578,1.022632181);(109.0284026,1.317500802);(110.0362272,1.04409475);(121.0284026,0.9443495744);(122.0362272,1.627471543);(123.0440518,1.761467044);(138.0311413,0.7821945717);(359.0945304,1.150199544);(360.102355,0.7377857126);(361.1101796,0.7817727994);(362.1180042,0.6848222495);(570.1735687,1.131571853);(583.1813933,1.015656984);(584.1892179,0.9817442203);(632.1708207,0.6564599953);(633.1786453,0.9271568113);(649.1735594,1.492467448);(650.176511,0.6409895737);(650.181384,1.629391632);(651.1843368,0.7000406444);(651.1892086,0.7662251661);(692.2103445,1.064589482);(704.2103445,1.076075792);(705.2181691,0.710320346);(707.197434,8.172207161);(708.2000692,4.113932974);(709.1999945,1.746113207)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.406344962);(75.02606472,4.114600014);(91.05736312,1.077959823);(109.0284026,0.9313218074);(110.0362272,0.7771582703);(179.0522772,4.4360439);(180.0544211,0.6821730049);(180.0601018,0.9354581654);(181.0679264,1.20518637);(182.075751,0.9550841471);(194.075751,0.8460253388);(195.0835756,1.398195604);(359.0945304,1.183223514);(360.102355,0.7589686571);(361.1101796,0.9708700495);(362.1180042,0.7044845328);(371.0945304,0.6647994614);(375.1258288,0.7195778884);(498.1340449,1.386780774);(633.1786453,0.6973287373);(649.1735594,1.535318448);(650.181384,1.676173932);(651.1843368,0.7201398709);(651.1892086,0.7882246503);(692.2103445,1.033033051);(693.2181691,0.6934320877);(704.2103445,1.100607349);(705.2181691,0.7307147182);(707.197434,6.01540149);(708.2000692,3.028185416);(709.1999945,1.285279702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.26173314);(75.02606472,4.472436923);(91.05736312,1.042693193);(109.0284026,0.9008525998);(110.0362272,0.7517326908);(179.0522772,0.8326748769);(180.0601018,0.9048536324);(181.0679264,1.165757385);(182.075751,0.9238375288);(193.0679264,1.08139498);(194.075751,0.8165382355);(195.0835756,1.352452112);(359.0945304,1.144513068);(360.102355,0.7341381707);(361.1101796,0.7779077895);(362.1180042,0.6814365538);(371.0945304,0.6430498228);(375.1258288,0.6960361139);(498.1340449,1.341410731);(633.1786453,0.674514868);(649.1735594,1.485088832);(650.181384,1.621336075);(651.1843368,0.6965797105);(651.1892086,0.7624370222);(692.2103445,0.9992362498);(693.2181691,0.6707457015);(704.2103445,1.064599781);(705.2181691,0.7068085902);(707.197434,8.131023929);(708.2000692,4.093201114);(709.1999945,1.737313799)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,1.368366551);(73.04679982,7.640649805);(74.05462442,0.9901639535);(75.02606472,10.79308883);(75.06244902,1.49422584);(76.02688973,0.8035150074);(88.03388932,0.7444177172);(89.04171392,2.929286116);(90.04953852,0.7662304426);(91.05736312,1.37294004);(108.020578,0.7684191417);(109.0284026,1.186175006);(110.0362272,0.9898251157);(123.0440518,0.740099979);(359.0945304,0.7582128907);(361.1101796,0.9390734371);(482.1391308,0.6861190083);(498.1340449,0.9985195387);(584.1892179,1.126553152);(620.1708207,1.598710275);(621.1786453,0.6970502231);(632.1708207,1.230895978);(633.1786453,1.776300979);(634.1815958,0.7622253421);(649.1735594,1.598729469);(650.176511,0.6866273178);(650.181384,1.161204012);(651.1892086,0.8746350694);(707.197434,7.657922053);(708.2000692,3.855039089);(709.1999945,1.63622857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.334926428);(75.02606472,4.052512951);(91.05736312,1.060543729);(108.020578,1.034996931);(109.0284026,1.333430838);(110.0362272,1.056719006);(121.0284026,0.955767801);(122.0362272,1.647149466);(123.0440518,1.782765121);(181.0679264,0.8147708842);(182.075751,0.6798977481);(287.0550066,0.7983577422);(289.0706558,0.8891438659);(426.0945211,0.6308594984);(554.1786546,0.9753509693);(570.1735687,1.248921858);(583.1813933,0.7549795075);(584.1892179,0.6593005303);(633.1786453,0.6860623223);(649.1735594,1.510513024);(650.176511,0.6487398438);(650.181384,1.649092771);(651.1843368,0.708504907);(651.1892086,0.7754896724);(692.2103445,1.016342818);(693.2181691,0.682228629);(704.2103445,1.223877893);(705.2181691,0.7189089015);(707.197434,8.272955782);(708.2000692,4.164650371);(709.1999945,1.767639643)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.22560822);(75.02606472,4.437090647);(91.05736312,1.033882351);(108.020578,1.008977782);(109.0284026,1.299909255);(110.0362272,1.030153779);(121.0284026,0.9317404214);(122.0362272,1.605741202);(123.0440518,1.737947568);(181.0679264,0.7942880751);(182.075751,0.6628055618);(287.0550066,0.7782875489);(289.0706558,0.8667913685);(426.0945211,0.6150001018);(554.1786546,0.9508312816);(570.1735687,1.217524776);(583.1813933,0.7359998147);(584.1892179,0.6427261447);(633.1786453,0.6688151626);(649.1735594,1.472539711);(650.176511,0.6324309469);(650.181384,1.607635654);(651.1843368,0.6906935553);(651.1892086,0.7559943674);(692.2103445,0.9907926223);(693.2181691,0.6650778459);(704.2103445,1.1931104);(705.2181691,0.7008360002);(707.197434,8.060997469);(708.2000692,4.057949418);(709.1999945,1.722351608)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.445903831);(108.020578,0.8691921115);(109.0284026,1.119817394);(110.0362272,0.8874343459);(121.0284026,0.8026553592);(122.0362272,1.38327881);(123.0440518,1.497169058);(246.0522679,0.6454421858);(287.0550066,0.7172189353);(289.0706558,0.9371751523);(554.1786546,1.452104919);(555.1864792,0.7873406488);(570.1735687,1.967506216);(571.1760599,0.8325957655);(583.1813933,1.15134108);(584.1892179,1.004671591);(649.1735594,1.449252938);(650.176511,0.622429671);(650.181384,1.744111543);(651.1843368,0.7493281204);(651.1892086,0.7196223361);(692.2103445,1.488821682);(693.2129796,0.7491460228);(693.2181691,0.7973924843);(704.2103445,1.777815043);(705.2129953,0.9144625571);(705.2181691,1.207481738);(706.2208209,0.6212788512);(707.197434,9.004713765);(708.2000692,4.53302127);(709.1999945,1.923990584)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.086835017);(108.020578,0.9307242845);(109.0284026,1.199091925);(110.0362272,0.9502579299);(121.0284026,0.8594772375);(122.0362272,1.481204401);(123.0440518,1.60315721);(318.0917917,0.7172750118);(361.1101796,0.711511864);(554.1786546,1.436696329);(555.1864792,0.7302036332);(570.1735687,2.007675407);(571.1760599,0.8495942878);(583.1813933,1.374277306);(584.1892179,1.095115458);(649.1735594,1.508865085);(650.176511,0.6480320819);(650.181384,1.819312989);(651.1843368,0.7816371539);(651.1892086,0.7638086266);(692.2103445,1.594218903);(693.2129796,0.8021798481);(693.2181691,0.8538417912);(694.2259937,0.7065255922);(704.2103445,2.003978889);(705.2129953,1.030795451);(705.2181691,1.292962236);(706.2208209,0.6652606559);(707.197434,9.642178829);(708.2000692,4.853924606);(709.1999945,2.060194445)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.110274197);(108.020578,0.9360622573);(109.0284026,1.205969064);(110.0362272,0.9557079338);(121.0284026,0.8644065879);(122.0362272,1.489699536);(123.0440518,1.61235178);(138.0311413,0.7159786578);(359.0945304,1.05283053);(360.102355,0.6753291871);(361.1101796,0.7155925902);(554.1786546,1.125636766);(570.1735687,2.139147423);(571.1760599,0.9052297122);(583.1813933,1.398695338);(584.1892179,1.010235668);(649.1735594,1.517518862);(650.181384,1.829747275);(651.1843368,0.7861200688);(651.1892086,0.7681892898);(692.2103445,1.776148809);(693.2129796,0.8937234272);(693.2181691,0.9823891544);(694.2259937,0.9753803987);(704.2103445,1.726536654);(705.2129953,0.8880862659);(705.2181691,1.300377748);(706.2208209,0.669076118);(707.197434,9.697479511);(708.2000692,4.881763267);(709.1999945,2.072010256)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.738664029);(108.020578,0.8514328053);(109.0284026,1.096937319);(110.0362272,0.8693023149);(121.0284026,0.7862555299);(122.0362272,1.355015701);(123.0440518,1.466578947);(179.0522772,0.7042955662);(180.0601018,0.7571147264);(181.0679264,0.9754197279);(182.075751,0.7729990496);(194.075751,0.6757280219);(195.0835756,1.131632094);(359.0945304,0.9576440509);(498.1340449,0.8078238246);(554.1786546,0.8023654828);(570.1735687,1.003612129);(649.1735594,1.38031988);(650.181384,1.6643197);(651.1843368,0.7150469003);(651.1892086,0.6987372443);(692.2103445,1.458402124);(693.2129796,0.7338394945);(693.2181691,0.9517805838);(694.2259937,0.8082127413);(704.2103445,1.681149573);(705.2129953,0.8647403132);(705.2181691,1.182810508);(707.197434,8.820729733);(708.2000692,4.44040272);(709.1999945,1.884679668)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.667769581);(108.020578,0.8352875037);(109.0284026,1.076136636);(110.0362272,0.8528181625);(121.0284026,0.7713461528);(122.0362272,1.329321204);(123.0440518,1.438768931);(179.0522772,0.6916793566);(180.0601018,0.7427579321);(181.0679264,0.9569233232);(182.075751,0.7583410487);(193.0679264,0.8876736196);(195.0835756,1.110173511);(359.0945304,0.9394847176);(498.1340449,0.7925054586);(554.1786546,0.7871506207);(570.1735687,0.9845811253);(649.1735594,1.354145552);(650.181384,1.632760024);(651.1843368,0.7014878175);(651.1892086,0.6854874334);(692.2103445,1.430747161);(693.2129796,0.719924057);(693.2181691,0.9337324366);(694.2259937,0.7928870004);(704.2103445,1.64927076);(705.2129953,0.8483426678);(705.2181691,1.160381454);(707.197434,8.653466572);(708.2000692,4.356201546);(709.1999945,1.848941415)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.938722802);(75.02606472,5.127930338);(88.03388932,0.6548429868);(90.04953852,0.6675362578);(91.05736312,1.207736108);(108.020578,0.6759563538);(109.0284026,1.043444246);(110.0362272,0.8707208603);(123.0440518,0.6510447958);(359.0945304,0.8989584085);(361.1101796,0.8260760594);(554.1786546,0.7086733022);(570.1735687,1.120205864);(583.1813933,1.170604356);(584.1892179,1.131517903);(620.1708207,0.7031698651);(632.1708207,0.73779655);(633.1786453,1.088045133);(649.1735594,1.720156435);(650.176511,0.7387781497);(650.181384,1.877969602);(651.1843368,0.8068379787);(651.1892086,0.883119529);(678.1946953,0.6189897736);(692.2103445,1.009437525);(704.2103445,1.297543264);(705.2129953,0.6674230459);(705.2181691,0.8186859388);(707.197434,9.446306429);(708.2000692,4.755321388);(709.1999945,2.018343403)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.848837171);(108.020578,0.876523326);(109.0284026,1.129262511);(110.0362272,0.8949194248);(121.0284026,0.8094253684);(122.0362272,1.394946097);(123.0440518,1.509796954);(179.0522772,0.7238513882);(180.0601018,0.7794258267);(181.0679264,1.004163968);(182.075751,0.7957782384);(194.075751,0.6968262821);(195.0835756,1.164979691);(289.0706558,0.7530025602);(498.1340449,0.9992645324);(554.1786546,0.8260100589);(570.1735687,1.057693128);(649.1735594,1.420995954);(650.181384,1.713364848);(651.1843368,0.7361183213);(651.1892086,0.7193280427);(692.2103445,1.410946537);(693.2129796,0.7099607693);(693.2181691,0.8376898911);(694.2259937,0.7355213616);(704.2103445,1.862247438);(705.2129953,0.9578924201);(705.2181691,1.217666261);(707.197434,9.080664164);(708.2000692,4.571255109);(709.1999945,1.940218513)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.782284046);(108.020578,0.861366705);(109.0284026,1.109735588);(110.0362272,0.8794447031);(121.0284026,0.7954289884);(122.0362272,1.37082504);(123.0440518,1.483689925);(179.0522772,0.7120454554);(180.0601018,0.7659481913);(181.0679264,0.9868002169);(182.075751,0.7820178412);(193.0679264,0.9153884111);(194.075751,0.6840740761);(195.0835756,1.144835155);(289.0706558,0.7399818293);(498.1340449,0.9819855013);(554.1786546,0.8117269006);(570.1735687,1.039403764);(649.1735594,1.39642445);(650.181384,1.683737774);(651.1843368,0.7233895483);(651.1892086,0.706889603);(692.2103445,1.278415663);(693.2181691,0.8232047681);(694.2259937,0.7228029111);(704.2103445,1.830045923);(705.2129953,0.9413287852);(705.2181691,1.196610682);(707.197434,8.923643602);(708.2000692,4.492210114);(709.1999945,1.906668742)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.091475118);(108.020578,0.931781008);(109.0284026,1.200453347);(110.0362272,0.9513368315);(121.0284026,0.8604530687);(122.0362272,1.482886127);(123.0440518,1.604977399);(138.0311413,0.7127040004);(359.0945304,1.091287262);(361.1101796,1.007192683);(362.1180042,0.7023057558);(554.1786546,1.12240206);(570.1735687,2.222693319);(571.1760599,0.940584091);(583.1813933,1.392298153);(584.1892179,1.005615173);(649.1735594,1.510578217);(650.181384,1.821378597);(651.1843368,0.7825246071);(651.1892086,0.7646758378);(678.1946953,0.7382699869);(692.2103445,1.382922544);(693.2129796,0.6958596429);(693.2181691,0.703712236);(694.2259937,0.6707437541);(704.2103445,1.885097515);(705.2129953,0.969645915);(705.2181691,1.294430236);(707.197434,9.653126342);(708.2000692,4.859435643);(709.1999945,2.062533544)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.314581594);(108.020578,0.9825906478);(109.0284026,1.265913581);(110.0362272,1.003212842);(121.0284026,0.907373225);(122.0362272,1.563747305);(123.0440518,1.692496164);(138.0311413,0.7515674601);(554.1786546,1.181588245);(569.1657441,0.6873809264);(570.1735687,2.245476981);(571.1760599,0.9502255245);(583.1813933,1.468219605);(584.1892179,1.06045096);(649.1735594,1.592949433);(650.176511,0.6841448899);(650.181384,1.920697631);(651.1843368,0.8251953561);(651.1892086,0.8063733006);(678.1946953,0.8084103674);(692.2103445,1.864434972);(693.2129796,0.9381473021);(693.2181691,1.031220293);(694.2259937,1.074158193);(704.2103445,2.067883309);(705.2129953,1.063666249);(705.2181691,1.365014991);(706.2208209,0.7023335586);(707.197434,10.1795074);(708.2000692,5.124418695);(709.1999945,2.17500266)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.733072758);(108.020578,0.850159465);(109.0284026,1.095296821);(110.0362272,0.8680022502);(121.0284026,0.7850796638);(122.0362272,1.352989239);(123.0440518,1.464385639);(179.0522772,0.703301481);(180.0601018,0.7559824412);(181.0679264,0.9739609618);(182.075751,0.771843009);(195.0835756,1.129939708);(359.0945304,0.9956933948);(361.1101796,0.9189652774);(498.1340449,0.8066157026);(554.1786546,0.8011655239);(570.1735687,1.0021112);(649.1735594,1.378255575);(650.181384,1.661830666);(651.1843368,0.7139775287);(651.1892086,0.6976922641);(692.2103445,1.456221044);(693.2129796,0.7327420181);(693.2181691,0.9503571707);(694.2259937,0.850520431);(704.2103445,1.678635369);(705.2129953,0.8634470711);(705.2181691,1.181041584);(707.197434,8.807538098);(708.2000692,4.43376198);(709.1999945,1.88186108)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.680777334);(108.020578,0.8382498526);(109.0284026,1.079953157);(110.0362272,0.855842684);(121.0284026,0.7740817336);(122.0362272,1.334035645);(123.0440518,1.443871528);(179.0522772,0.6939960947);(180.0601018,0.7453921248);(181.0679264,0.9603170538);(182.075751,0.7610305069);(193.0679264,0.890821756);(195.0835756,1.114110744);(359.0945304,0.9817450441);(361.1101796,0.9060917865);(498.1340449,0.795316081);(554.1786546,0.7899422521);(570.1735687,0.9880729444);(649.1735594,1.358948032);(650.181384,1.638550611);(651.1843368,0.7039756456);(692.2103445,1.435821309);(693.2129796,0.7224772692);(693.2181691,0.9370439207);(694.2259937,0.838605762);(704.2103445,1.655119902);(705.2129953,0.8513513169);(705.2181691,1.164496749);(707.197434,8.68415611);(708.2000692,4.371650825);(709.1999945,1.855498689)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.620936336);(75.02606472,4.821848052);(91.05736312,1.130280514);(108.020578,1.103053868);(109.0284026,1.421111503);(110.0362272,1.126204294);(121.0284026,1.018614973);(122.0362272,1.755458917);(123.0440518,1.899992073);(138.0311413,0.8437078004);(359.0945304,0.9068867219);(361.1101796,1.008015627);(554.1786546,0.6632240431);(570.1735687,1.010629111);(583.1813933,1.095530129);(584.1892179,1.058950403);(620.1708207,0.6580735573);(632.1708207,0.7080852242);(633.1786453,1.000070139);(649.1735594,1.60983785);(650.176511,0.6913981801);(650.181384,1.757530005);(651.1843368,0.7550931363);(651.1892086,0.8264825312);(678.1946953,0.7254510486);(692.2103445,0.9446993902);(704.2103445,1.214328079);(705.2181691,0.7661812526);(707.197434,8.828204134);(708.2000692,4.444165373);(709.1999945,1.886276685)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.827818415);(108.020578,0.8717365739);(109.0284026,1.123095533);(110.0362272,0.8900322104);(121.0284026,0.8050050427);(122.0362272,1.387328204);(123.0440518,1.501551853);(179.0522772,0.7201252486);(180.0601018,0.7751693305);(181.0679264,0.9986801617);(182.075751,0.7914324406);(194.075751,0.6927965162);(195.0835756,1.15861766);(289.0706558,0.7774293833);(498.1340449,0.9938074824);(554.1786546,0.8214991631);(570.1735687,1.051916995);(649.1735594,1.413235801);(650.181384,1.704008049);(651.1843368,0.7320983302);(651.1892086,0.7153997445);(692.2103445,1.564154064);(693.2129796,0.7870518076);(693.2181691,0.9482683618);(694.2259937,0.8286256652);(704.2103445,1.852077581);(705.2129953,0.952661306);(705.2181691,1.211016505);(707.197434,9.031074054);(708.2000692,4.546291181);(709.1999945,1.929622851)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.771957275);(108.020578,0.8590149153);(109.0284026,1.106705676);(110.0362272,0.8770435549);(121.0284026,0.7932572284);(122.0362272,1.367082276);(123.0440518,1.479639006);(179.0522772,0.7102115832);(180.0601018,0.7638569227);(181.0679264,0.984105956);(182.075751,0.7798826976);(193.0679264,0.9128891259);(195.0835756,1.141709412);(289.0706558,0.7660839935);(498.1340449,0.979304386);(554.1786546,0.8095106424);(570.1735687,1.03656588);(649.1735594,1.392611791);(650.181384,1.679140664);(651.1843368,0.7214144776);(651.1892086,0.7049595821);(692.2103445,1.433489729);(693.2129796,0.7213040634);(693.2181691,0.934429839);(694.2259937,0.8165331442);(704.2103445,1.825049348);(705.2129953,0.9387586749);(705.2181691,1.193343576);(707.197434,8.899279375);(708.2000692,4.479945032);(709.1999945,1.901462964)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.437010228);(75.02606472,4.141218375);(91.05736312,1.085437357);(108.020578,1.05929091);(109.0284026,1.364729811);(110.0362272,1.081522858);(121.0284026,0.978202074);(122.0362272,1.685812205);(123.0440518,1.8246111);(138.0311413,0.8102342321);(181.0679264,0.833895605);(182.075751,0.6958566574);(433.1497034,0.6635073373);(554.1786546,0.9982449084);(570.1735687,1.248621381);(583.1813933,0.7914138436);(620.1708207,0.6319649091);(633.1786453,0.7021659296);(649.1735594,1.545968562);(650.176511,0.6639673987);(650.181384,1.687801124);(651.1843368,0.7251352982);(651.1892086,0.7936923644);(678.1946953,0.7692926897);(692.2103445,1.040198939);(693.2181691,0.6982422499);(704.2103445,1.114650337);(705.2181691,0.7357835006);(707.197434,8.471021646);(708.2000692,4.264357791);(709.1999945,1.809959351)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.304816139);(75.02606472,4.514541583);(91.05736312,1.05320057);(108.020578,1.027830657);(109.0284026,1.32419822);(110.0362272,1.049402329);(121.0284026,0.9491501062);(122.0362272,1.635744675);(123.0440518,1.770421333);(138.0311413,0.7861708004);(181.0679264,0.8091294458);(182.075751,0.6751901655);(433.1497034,0.6438015993);(554.1786546,0.9685976814);(570.1735687,1.211538135);(583.1813933,0.7679093651);(620.1708207,0.6131959607);(633.1786453,0.6813120564);(649.1735594,1.500054297);(650.176511,0.6442479972);(650.181384,1.637674524);(651.1843368,0.7035992497);(651.1892086,0.7701202154);(678.1946953,0.7464451952);(692.2103445,1.009305705);(693.2181691,0.6775049075);(704.2103445,1.081545944);(705.2181691,0.7139312073);(707.197434,8.214559687);(708.2000692,4.135253463);(709.1999945,1.755162452)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.887331512);(75.02606472,5.078621832);(88.03388932,0.6480524978);(90.04953852,0.6601167858);(91.05736312,1.195212314);(108.020578,0.6689469267);(109.0284026,1.0326241);(110.0362272,0.8616917945);(123.0440518,0.6442936927);(433.1497034,0.7306106935);(554.1786546,0.7013246119);(570.1735687,1.374899842);(583.1813933,1.158465605);(584.1892179,1.119784465);(620.1708207,0.6958782435);(632.1708207,0.7487629561);(633.1786453,1.057521677);(649.1735594,1.702319024);(650.176511,0.7311172829);(650.181384,1.858495725);(651.1843368,0.7984713556);(651.1892086,0.8739618934);(678.1946953,0.8853168644);(692.2103445,1.214278362);(693.2181691,0.6891145864);(694.2259937,0.6726839231);(704.2103445,1.227379728);(705.2181691,0.8101964566);(707.197434,9.3462674);(708.2000692,4.704961204);(709.1999945,1.996968582)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.571187341);(75.02606472,4.7736752);(90.04953852,0.6146630137);(91.05736312,1.118152198);(108.020578,1.091217704);(109.0284026,1.405862465);(110.0362272,1.114119717);(121.0284026,1.007684868);(122.0362272,1.736622211);(123.0440518,1.879604474);(138.0311413,0.8346545122);(433.1497034,0.6835053014);(554.1786546,1.028331789);(570.1735687,1.286254553);(583.1813933,1.083774697);(584.1892179,1.047587484);(632.1708207,0.6830704394);(633.1786453,1.007339309);(649.1735594,1.592563711);(650.176511,0.6839792289);(650.181384,1.738671076);(651.1843368,0.7469907153);(651.1892086,0.8176140763);(678.1946953,0.7950505329);(692.2103445,0.934562426);(704.2103445,1.294125522);(705.2129953,0.665665047);(705.2181691,0.7579598522);(707.197434,8.731551317);(708.2000692,4.395509826);(709.1999945,1.865625378)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.689013768);(75.02606472,4.359059336);(91.05736312,1.146875904);(109.0284026,0.9908630331);(110.0362272,0.8268435194);(179.0522772,4.699601059);(180.0544211,0.7227027162);(181.0679264,1.282236294);(182.075751,1.016144546);(194.075751,0.9039522929);(195.0835756,1.487584986);(359.0945304,0.8536581219);(361.1101796,0.784448458);(482.1391308,0.6844005902);(498.1340449,1.744665029);(511.1418695,0.6933684385);(620.1708207,0.6677357492);(632.1708207,0.6603685168);(633.1786453,0.7419103282);(649.1735594,1.633474361);(650.176511,0.7015496622);(650.181384,1.783335011);(651.1843368,0.7661798222);(651.1892086,0.8386173948);(678.1946953,0.6624469334);(692.2103445,0.8430948064);(704.2103445,1.200197175);(705.2181691,0.7774307402);(707.197434,6.422046116);(708.2000692,3.232892505);(709.1999945,1.372165355)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.61603009);(75.02606472,4.296134692);(91.05736312,1.129084453);(109.0284026,0.9754918049);(110.0362272,0.814016721);(179.0522772,0.8968440504);(180.0601018,0.9798243389);(181.0679264,1.262345001);(182.075751,1.000381126);(193.0679264,1.170992836);(194.075751,0.8889595641);(195.0835756,1.464508125);(359.0945304,0.8404153493);(361.1101796,0.7722793329);(482.1391308,0.6737835046);(498.1340449,1.717600094);(511.1418695,0.6826122349);(620.1708207,0.6573771848);(633.1786453,0.7304010958);(649.1735594,1.608134322);(650.176511,0.6906665435);(650.181384,1.755670189);(651.1843368,0.7542940978);(651.1892086,0.8256079485);(678.1946953,0.6521704142);(692.2103445,0.8300159022);(704.2103445,1.181578552);(705.2181691,0.7653704807);(707.197434,8.818670894);(708.2000692,4.439366289);(709.1999945,1.884239767)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.476546261);(108.020578,0.8751828302);(109.0284026,1.127535493);(110.0362272,0.8935507952);(121.0284026,0.8081874877);(122.0362272,1.39281276);(123.0440518,1.507487972);(138.0311413,0.6694129832);(433.1497034,0.8022880463);(554.1786546,1.004070387);(569.1657441,0.6141081419);(570.1735687,2.087682635);(571.1760599,0.8834511969);(583.1813933,1.174737128);(584.1892179,0.9263643631);(606.1551715,0.6460855375);(649.1735594,1.4592416);(650.176511,0.6267196329);(650.181384,1.756132455);(651.1843368,0.7544927024);(651.1892086,0.7245821774);(692.2103445,1.298921159);(693.2129796,0.6535917844);(693.2181691,0.6609673958);(704.2103445,1.790068249);(705.2129953,0.9207652925);(705.2181691,1.215804044);(706.2208209,0.6255608813);(707.197434,9.066776807);(708.2000692,4.564264138);(709.1999945,1.937251273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.790960585);(108.020578,0.8633426756);(109.0284026,1.112281315);(110.0362272,0.8814621445);(121.0284026,0.7972536983);(122.0362272,1.373969705);(123.0440518,1.487093502);(138.0311413,0.6603566433);(180.0601018,0.7677052723);(181.0679264,0.9890639314);(182.075751,0.7838117859);(195.0835756,1.321982119);(498.1340449,1.067714777);(511.1418695,0.7251787458);(570.1735687,1.017650688);(583.1813933,0.6450176609);(649.1735594,1.39962784);(650.181384,1.68760026);(651.1843368,0.725049);(651.1892086,0.708511204);(678.1946953,0.6552792348);(692.2103445,1.638165681);(693.2129796,0.8242930093);(693.2181691,1.07913847);(694.2259937,0.91570391);(704.2103445,1.816923367);(705.2129953,0.9345788783);(705.2181691,1.199355701);(707.197434,8.944114393);(708.2000692,4.50251522);(709.1999945,1.91104263)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.708378135);(108.020578,0.8445355811);(109.0284026,1.08805133);(110.0362272,0.8622603347);(121.0284026,0.7798862889);(122.0362272,1.344039089);(123.0440518,1.454698592);(138.0311413,0.6459714053);(180.0601018,0.7509815472);(181.0679264,0.9675181195);(182.075751,0.7667371958);(193.0679264,0.6933027609);(195.0835756,1.293184003);(498.1340449,1.044455632);(511.1418695,0.7093814204);(570.1735687,0.9954821414);(649.1735594,1.369138286);(650.181384,1.650837502);(651.1843368,0.709254501);(651.1892086,0.693076965);(678.1946953,0.6410046034);(692.2103445,1.602479808);(693.2129796,0.8063365744);(693.2181691,1.055630471);(694.2259937,0.8957561761);(704.2103445,1.77734343);(705.2129953,0.9142199712);(705.2181691,1.173228884);(707.197434,8.749275415);(708.2000692,4.404432232);(709.1999945,1.869412394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.774943378);(108.020578,0.8596949621);(109.0284026,1.10758181);(110.0362272,0.8777378743);(121.0284026,0.7938852176);(122.0362272,1.368164539);(123.0440518,1.480810375);(138.0311413,0.657566567);(180.0601018,0.7644616369);(181.0679264,0.9848850323);(182.075751,0.7805000987);(195.0835756,1.316396606);(359.0945304,0.9669368632);(361.1101796,0.6572119962);(498.1340449,1.132580989);(511.1418695,0.7221147894);(570.1735687,0.9512771444);(649.1735594,1.393714265);(650.181384,1.680469971);(651.1843368,0.7219855918);(651.1892086,0.7055176697);(692.2103445,1.631244259);(693.2129796,0.8208102847);(693.2181691,1.074578997);(694.2259937,0.9118349648);(704.2103445,1.809246675);(705.2129953,0.9306301843);(705.2181691,1.194288297);(707.197434,8.90632457);(708.2000692,4.48349162);(709.1999945,1.902968274)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.708378135);(108.020578,0.8445355811);(109.0284026,1.08805133);(110.0362272,0.8622603347);(121.0284026,0.7798862889);(122.0362272,1.344039089);(123.0440518,1.454698592);(138.0311413,0.6459714053);(180.0601018,0.7509815472);(181.0679264,0.9675181195);(182.075751,0.7667371958);(193.0679264,0.6933027609);(195.0835756,1.293184003);(359.0945304,0.9498864385);(498.1340449,1.112609688);(511.1418695,0.7093814204);(570.1735687,0.9345028544);(649.1735594,1.369138286);(650.181384,1.650837502);(651.1843368,0.709254501);(651.1892086,0.693076965);(692.2103445,1.602479808);(693.2129796,0.8063365744);(693.2181691,1.055630471);(694.2259937,0.8957561761);(704.2103445,1.77734343);(705.2129953,0.9142199712);(705.2181691,1.173228884);(707.197434,8.749275415);(708.2000692,4.404432232);(709.1999945,1.869412394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.80199374);(108.020578,0.8658553352);(109.0284026,1.115518482);(110.0362272,0.8840275388);(121.0284026,0.7995740135);(122.0362272,1.377968486);(123.0440518,1.491421516);(179.0522772,0.7155440977);(180.0601018,0.9963433048);(181.0679264,0.9919424882);(182.075751,0.78609298);(194.075751,0.6878483472);(195.0835756,1.150800956);(359.0945304,0.9738657068);(361.1101796,0.6619214238);(498.1340449,0.9871026828);(554.1786546,0.815956855);(570.1735687,1.044820156);(649.1735594,1.403701296);(650.181384,1.692511826);(651.1843368,0.7271591718);(651.1892086,0.7105732444);(692.2103445,1.285077559);(693.2181691,0.8274945343);(694.2259937,0.7095512063);(704.2103445,1.839582395);(705.2129953,0.9462341023);(705.2181691,1.202846288);(707.197434,8.97014521);(708.2000692,4.515619273);(709.1999945,1.9166045)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.744876767);(108.020578,0.8528476767);(109.0284026,1.098760159);(110.0362272,0.870746881);(121.0284026,0.7875620926);(122.0362272,1.357267402);(123.0440518,1.469016039);(179.0522772,0.7053999582);(180.0601018,0.9813753385);(181.0679264,0.9770406349);(182.075751,0.7742835834);(193.0679264,0.9063351011);(194.075751,0.6769161589);(195.0835756,1.133512587);(359.0945304,0.9592354192);(498.1340449,0.9722735375);(554.1786546,0.8036988164);(570.1735687,1.029123926);(649.1735594,1.382613631);(650.181384,1.667085389);(651.1843368,0.7162351319);(651.1892086,0.6998983732);(692.2103445,1.265771967);(693.2181691,0.8150631663);(694.2259937,0.6988916892);(704.2103445,1.811946532);(705.2129953,0.9320189215);(705.2181691,1.184776048);(707.197434,8.835387611);(708.2000692,4.447781574);(709.1999945,1.887811541)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.787998035);(108.020578,0.8626679928);(109.0284026,1.111412092);(110.0362272,0.8807733018);(121.0284026,0.7966306625);(122.0362272,1.372895979);(123.0440518,1.485931372);(179.0522772,0.7130599393);(180.0601018,0.9589726341);(181.0679264,0.9882910003);(182.075751,0.7831992547);(194.075751,0.6851680669);(195.0835756,1.146564686);(299.0550066,0.6789017771);(498.1340449,0.8184835644);(554.1786546,0.8129531963);(570.1735687,1.016855417);(649.1735594,1.398534062);(650.181384,1.686281438);(651.1843368,0.7244823906);(651.1892086,0.7079575185);(692.2103445,1.47764665);(693.2129796,0.7435229648);(693.2181691,0.9643399229);(694.2259937,0.8019219886);(704.2103445,1.703333391);(705.2129953,0.8761511016);(705.2181691,1.198418431);(707.197434,8.93712477);(708.2000692,4.498996606);(709.1999945,1.909549193)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.699003151);(108.020578,0.8424005489);(109.0284026,1.085300677);(110.0362272,0.8600804933);(121.0284026,0.7779146936);(122.0362272,1.340641285);(123.0440518,1.451021034);(179.0522772,0.6972407482);(180.0601018,0.9364426176);(181.0679264,0.9650721807);(182.075751,0.7647988421);(193.0679264,0.8952327684);(194.075751,0.6681477408);(195.0835756,1.119627399);(498.1340449,0.7992541854);(554.1786546,0.7938537473);(570.1735687,0.9929655079);(649.1735594,1.365677029);(650.181384,1.646664094);(651.1843368,0.7074614667);(651.1892086,0.6913248284);(692.2103445,1.442930953);(693.2129796,0.7260547034);(693.2181691,0.9416838078);(694.2259937,0.7830817057);(704.2103445,1.66331543);(705.2129953,0.8555668866);(705.2181691,1.170262897);(707.197434,8.727156767);(708.2000692,4.393297586);(709.1999945,1.864686417)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.467694187);(179.0522772,4.591778561);(180.0544211,0.7061218168);(180.0601018,0.9047502092);(181.0679264,1.165624141);(182.075751,0.9237319357);(194.075751,0.8164387697);(195.0835756,1.352297529);(359.0945304,0.6984022383);(361.1101796,0.7778188759);(482.1391308,1.354714479);(498.1340449,2.5321544);(499.1368749,0.8552526634);(511.1418695,1.464734789);(512.1496941,1.233483938);(649.1735594,1.649478812);(650.176511,0.708423304);(650.181384,1.98885789);(651.1843368,0.8544792619);(651.1892086,0.8349892636);(692.2103445,1.765542132);(693.2129796,0.8883863543);(693.2181691,1.17634524);(694.2259937,0.872757526);(704.2103445,2.161679407);(705.2129953,1.111912561);(705.2181691,1.413455606);(706.2208209,0.7272574383);(707.197434,8.022664275);(708.2000692,4.038652282);(709.1999945,1.714161152)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.953938488);(179.0522772,4.746412348);(180.0544211,0.729901337);(180.0601018,0.8007098347);(181.0679264,1.031584966);(182.075751,0.8175087865);(193.0679264,0.7392116906);(194.075751,1.346415363);(195.0835756,2.575607833);(210.0706651,0.8254665507);(359.0945304,1.012785755);(361.1101796,0.6883747771);(482.1391308,1.198931148);(498.1340449,2.04062296);(499.1368749,0.6892345197);(511.1418695,1.314183939);(512.1496941,0.9930496363);(649.1735594,1.459799505);(650.181384,1.760152201);(651.1843368,0.7562197186);(651.1892086,0.738970943);(692.2103445,1.768459039);(693.2129796,0.8898540848);(693.2181691,1.187092941);(694.2259937,0.871539747);(704.2103445,1.88958759);(705.2129953,0.9719554948);(705.2181691,1.250917428);(707.197434,7.083154194);(708.2000692,3.565697862);(709.1999945,1.513420896)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.00806442);(108.020578,0.8220675704);(109.0284026,1.059104831);(110.0362272,0.8393207749);(121.0284026,0.7591382069);(122.0362272,1.308282295);(123.0440518,1.415997814);(138.0311413,0.6287859927);(253.1074502,0.6413411553);(266.1152748,1.336912019);(267.1230994,1.121118666);(303.086305,0.6319845864);(426.0945211,1.170387736);(439.1023457,0.6569556159);(440.1101703,0.640074001);(554.1786546,0.7746925405);(570.1735687,0.9689983508);(621.1786453,0.7042328597);(649.1735594,1.370679538);(650.181384,1.649551946);(651.1843368,0.7087021835);(651.1892086,0.6806069425);(692.2103445,1.408103003);(693.2129796,0.7085299586);(693.2181691,0.7541606666);(704.2103445,1.516277129);(705.2129953,0.7799341479);(705.2181691,1.142016322);(707.197434,8.516509835);(708.2000692,4.28725679);(709.1999945,1.819678577)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.08397145);(179.0522772,4.893034313);(180.0544211,0.7524488024);(180.0601018,0.8270427359);(181.0679264,1.065510645);(182.075751,0.8443941539);(193.0679264,0.7635221056);(194.075751,1.393446638);(195.0835756,2.660311709);(359.0945304,1.046093185);(360.102355,0.6710075746);(361.1101796,0.7110133214);(482.1391308,1.238360332);(498.1340449,2.314671919);(499.1368749,0.7817964511);(511.1418695,1.338931182);(512.1496941,1.127542078);(649.1735594,1.507807852);(650.181384,1.818038232);(651.1843368,0.7810894758);(651.1892086,0.7632734406);(692.2103445,1.613902689);(693.2129796,0.812084345);(693.2181691,1.075310926);(694.2259937,0.7977978505);(704.2103445,1.9760164);(705.2129953,1.016412262);(705.2181691,1.292056282);(707.197434,7.320579103);(708.2000692,3.685218836);(709.1999945,1.564150248)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.334898641);(179.0522772,0.8094100642);(180.0601018,0.8778578587);(181.0679264,1.130977702);(182.075751,0.8962753817);(193.0679264,1.049132199);(194.075751,0.7906172006);(195.0835756,1.312102502);(359.0945304,0.6776432734);(361.1101796,0.75469937);(482.1391308,1.314447612);(498.1340449,2.456889887);(499.1368749,0.8298315537);(511.1418695,1.421197732);(512.1496941,1.196820468);(649.1735594,1.600450515);(650.176511,0.6873664779);(650.181384,1.929742055);(651.1843368,0.8290811403);(651.1892086,0.8101704532);(692.2103445,1.465199931);(693.2129796,0.7372600184);(693.2181691,1.141380132);(694.2259937,0.8468161102);(704.2103445,2.097426711);(705.2129953,1.078862619);(705.2181691,1.371442747);(706.2208209,0.7056407957);(707.197434,10.22744195);(708.2000692,5.148549206);(709.1999945,2.185244587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.146951548);(108.020578,0.8504752141);(109.0284026,1.095703614);(110.0362272,0.8683246261);(121.0284026,0.7853712423);(122.0362272,1.353491739);(123.0440518,1.464929512);(253.1074502,0.6635035561);(266.1152748,1.3831108);(267.1230994,1.15986042);(287.0550066,0.6560246235);(289.0706558,0.7306251809);(426.0945211,1.407203589);(439.1023457,0.6796575953);(440.1101703,0.6621926136);(554.1786546,0.8014630767);(570.1735687,1.026261096);(621.1786453,0.7285685674);(649.1735594,1.418045201);(650.181384,1.706554418);(651.1843368,0.7331923347);(651.1892086,0.704126225);(692.2103445,1.262250826);(693.2129796,0.6351399886);(693.2181691,0.6423073763);(704.2103445,1.806906036);(705.2129953,0.9294262193);(705.2181691,1.181480222);(707.197434,8.810809216);(708.2000692,4.435408678);(709.1999945,1.882560003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.646508044);(91.05736312,0.9308333265);(108.020578,0.9084110436);(109.0284026,1.170344822);(110.0362272,0.9274763882);(121.0284026,0.8388720776);(122.0362272,1.445693916);(123.0440518,1.564723021);(246.0522679,0.6745652679);(287.0550066,0.7495806655);(288.0628312,0.5840440989);(289.0706558,0.979461556);(626.2181784,0.7596393704);(642.2130925,0.9725444834);(655.2209171,0.7688455689);(656.2287417,0.797116624);(678.1946953,0.6182817874);(692.2103445,0.6463038032);(705.2181691,0.8188375377);(721.2130832,1.84061075);(722.2157362,0.9477292461);(722.2209078,2.014046742);(723.2235618,1.037333475);(723.2287324,0.9129993346);(764.2498683,0.6946248168);(776.2498683,0.8784414919);(777.2576929,0.5633995347);(779.2369578,12.60427016);(780.2393777,7.421666324);(781.2390506,3.686162065);(782.2399958,1.250158516)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.999468972);(75.02606472,0.5243846659);(89.04171392,1.991296877);(91.05736312,0.9333097231);(108.020578,0.9108277877);(109.0284026,1.173458417);(110.0362272,0.9299438539);(121.0284026,0.8411038198);(122.0362272,1.449540052);(123.0440518,1.568885823);(359.0945304,0.6252079853);(361.1101796,0.6963015662);(626.2181784,0.7616603212);(642.2130925,0.9751318487);(655.2209171,0.7929503517);(656.2287417,0.8595162523);(704.2103445,0.6414183373);(705.2181691,0.9576682904);(721.2130832,1.808139064);(722.2157362,0.9310095964);(722.2209078,1.97744247);(723.2235618,1.018480468);(723.2287324,0.9095536279);(764.2498683,0.6964728024);(776.2498683,0.7500258619);(777.2576929,0.5648984074);(778.2291332,0.5236362679);(779.2369578,12.63780266);(780.2393777,7.441410986);(781.2390506,3.69596876);(782.2399958,1.253484448)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.076890852);(75.02606472,0.5339210156);(89.04171392,2.029844481);(91.05736312,0.9513767699);(108.020578,0.9284596283);(109.0284026,1.196174272);(110.0362272,0.9479457441);(121.0284026,0.857385941);(122.0362272,1.477600306);(123.0440518,1.599256377);(138.0311413,0.7101635317);(359.0945304,0.6373107864);(361.1101796,0.7097805997);(642.2130925,0.9114997834);(655.2209171,0.8229378946);(656.2287417,0.7954606246);(704.2103445,0.6670013267);(705.2181691,0.962599402);(721.2130832,1.843141092);(722.2157362,0.9490321173);(722.2209078,2.015721881);(723.2235618,1.038196254);(723.2287324,0.9271608032);(764.2498683,0.8629720244);(766.2655175,0.6039251585);(776.2498683,0.7645448924);(777.2576929,0.5758337333);(779.2369578,12.88244575);(780.2393777,7.585462116);(781.2390506,3.767515471);(782.2399958,1.27774945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.102869333);(75.02606472,0.5371162708);(89.04171392,2.042778915);(91.05736312,0.957439067);(109.0284026,0.8271958408);(110.0362272,0.6902684805);(179.0522772,0.7687117181);(180.0601018,0.8308697354);(181.0679264,1.070441114);(182.075751,0.8483014442);(194.075751,0.7457017138);(195.0835756,1.241871048);(359.0945304,0.6413718141);(361.1101796,0.7143034145);(447.1653526,0.5712551559);(570.1735687,1.102064513);(705.2181691,0.7663592846);(721.2130832,1.854885828);(722.2157362,0.955079474);(722.2209078,2.028566324);(723.2235618,1.044811776);(723.2287324,0.9330687931);(764.2498683,0.7144790777);(765.2576929,0.5499001767);(776.2498683,0.7694166724);(777.2576929,0.5795030211);(778.2291332,0.5371741099);(779.2369578,12.96453438);(780.2393777,7.633797673);(781.2390506,3.791522572);(782.2399958,1.285891436)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.002288082);(75.02606472,0.5247322688);(89.04171392,1.992700485);(91.05736312,0.9339675862);(109.0284026,0.8069172539);(110.0362272,0.6733466481);(179.0522772,0.750987944);(180.0601018,0.8105010835);(181.0679264,1.044199404);(182.075751,0.8275054564);(193.0679264,0.9686337895);(194.075751,0.7263122627);(195.0835756,1.211426758);(359.0945304,0.6256486764);(361.1101796,0.6967923692);(447.1653526,0.5572509181);(570.1735687,1.07504756);(705.2181691,0.7475720971);(721.2130832,1.809413569);(722.2157362,0.9316658382);(722.2209078,1.978836313);(723.2235618,1.019198366);(723.2287324,0.910194746);(764.2498683,0.696963726);(765.2576929,0.536419453);(776.2498683,0.7505545335);(777.2576929,0.565296588);(779.2369578,12.64671068);(780.2393777,7.446656222);(781.2390506,3.698573942);(782.2399958,1.254367993)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.419197099);(75.02606472,10.00590866);(76.02688973,0.7449116654);(88.03388932,0.6856832415);(89.04171392,2.698165765);(90.04953852,0.7013450582);(91.05736312,1.264615223);(108.020578,0.7077909563);(109.0284026,1.092585929);(110.0362272,0.9117280234);(123.0440518,0.6817061723);(359.0945304,0.6983899774);(361.1101796,0.8649806466);(554.1786546,0.7200525822);(570.1735687,1.060067407);(656.2287417,0.9260518122);(692.2103445,1.30852986);(693.2129796,0.6584266956);(704.2103445,1.190058138);(705.2181691,1.73907278);(706.2208209,0.8947954288);(721.2130832,2.272670161);(722.2157362,1.170196348);(722.2209078,2.283172965);(723.2235618,1.175946762);(723.2287324,1.154154277);(778.2291332,0.7095162292);(779.2369578,11.97290948);(780.2393777,7.049907532);(781.2390506,3.501518469);(782.2399958,1.187536808)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.039143346);(75.02606472,0.5292740876);(89.04171392,2.011050364);(91.05736312,0.9425680721);(108.020578,0.9198631179);(109.0284026,1.18509902);(110.0362272,0.9391688138);(121.0284026,0.8494474944);(122.0362272,1.46391936);(123.0440518,1.58444903);(181.0679264,0.7241351773);(182.075751,0.6042654272);(287.0550066,0.7095478453);(289.0706558,0.7902348543);(626.2181784,0.7692159235);(642.2130925,0.9848050694);(655.2209171,0.5988192333);(705.2181691,0.7544561511);(721.2130832,1.826075641);(722.2157362,0.9402451284);(722.2209078,1.997058523);(723.2235618,1.028583704);(723.2287324,0.9185763185);(764.2498683,0.7033817503);(765.2576929,0.5413590976);(776.2498683,0.7574660514);(777.2576929,0.5705021491);(779.2369578,12.76316853);(780.2393777,7.515229117);(781.2390506,3.73263244);(782.2399958,1.265918901)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.976859291);(75.02606472,0.5215958464);(89.04171392,1.980039736);(91.05736312,0.928033564);(108.020578,0.9056787229);(109.0284026,1.166824656);(110.0362272,0.9246867227);(121.0284026,0.8363489164);(122.0362272,1.441345555);(123.0440518,1.560016644);(181.0679264,0.7129689296);(182.075751,0.5949475848);(287.0550066,0.6986065359);(289.0706558,0.778049342);(626.2181784,0.7573545254);(642.2130925,0.969619262);(655.2209171,0.5895853718);(705.2181691,0.7428223505);(721.2130832,1.797917345);(722.2157362,0.9257464403);(722.2209078,1.966263651);(723.2235618,1.012722825);(723.2287324,0.904411766);(764.2498683,0.6925355228);(765.2576929,0.5330112781);(776.2498683,0.7457858377);(777.2576929,0.5617049403);(779.2369578,12.56635901);(780.2393777,7.39934342);(781.2390506,3.675074818);(782.2399958,1.246398286)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.395518152);(75.02606472,0.5729525575);(89.04171392,2.188485929);(90.04953852,0.5606095629);(91.05736312,1.02573113);(108.020578,0.5740902092);(109.0284026,0.8861979357);(110.0362272,0.7395038422);(359.0945304,0.6896295016);(361.1101796,0.7944157155);(443.1340542,0.626494945);(447.1653526,0.5831160017);(642.2130925,1.07169471);(655.2209171,0.887254181);(656.2287417,0.8576294392);(704.2103445,0.7191304711);(705.2181691,1.037830861);(721.2130832,1.987190832);(722.2157362,1.023203233);(722.2209078,2.173259584);(723.2235618,1.119335946);(723.2287324,0.9996225773);(764.2498683,0.5610334504);(776.2498683,0.9839708382);(777.2523055,0.5901764792);(777.2576929,0.6208377215);(778.2291332,0.5754895804);(779.2369578,13.88926665);(780.2393777,8.178299993);(781.2390506,4.061963698);(782.2399958,1.377611298)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.112607518);(89.04171392,2.047627464);(91.05736312,0.9597115545);(108.020578,0.9365936413);(109.0284026,1.206653669);(110.0362272,0.9562504703);(121.0284026,0.8648972944);(122.0362272,1.490545209);(123.0440518,1.61326708);(138.0311413,0.7163851047);(359.0945304,0.6452425801);(361.1101796,0.7432843936);(642.2130925,0.9194852153);(655.2209171,0.8301474568);(656.2287417,0.8024294651);(704.2103445,0.6861265012);(705.2181691,0.9573058242);(721.2130832,1.85928841);(722.2157362,0.9573463609);(722.2209078,2.033381138);(723.2235618,1.047291643);(723.2287324,0.9352834375);(764.2498683,0.8705323161);(766.2655175,0.6520191236);(776.2498683,0.7712428876);(777.2576929,0.580878475);(778.2291332,0.5384490959);(779.2369578,12.99530578);(780.2393777,7.651916538);(781.2390506,3.800521774);(782.2399958,1.288943507)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.107880947);(89.04171392,2.04527415);(91.05736312,0.9586085694);(109.0284026,0.8282062524);(110.0362272,0.6911116367);(179.0522772,0.7695935326);(180.0601018,0.8318846346);(181.0679264,1.071748647);(182.075751,0.849337636);(194.075751,0.7466691081);(195.0835756,1.243387981);(359.0945304,0.6445010105);(361.1101796,0.7424301457);(447.1653526,0.5719529385);(570.1735687,1.103410674);(705.2181691,0.7535844797);(721.2130832,1.857151552);(722.2157362,0.9562460941);(722.2209078,2.031044198);(723.2235618,1.046088003);(723.2287324,0.9342085274);(764.2498683,0.7153518068);(765.2576929,0.5505718743);(766.2655175,0.5737862639);(776.2498683,0.7703565073);(777.2576929,0.5802108783);(778.2291332,0.5378302628);(779.2369578,12.98037043);(780.2393777,7.643122281);(781.2390506,3.796153879);(782.2399958,1.28746214)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.036708711);(89.04171392,2.009838183);(91.05736312,0.9419999295);(109.0284026,0.8138569342);(110.0362272,0.6791375894);(179.0522772,0.7570589275);(180.0601018,0.8174715856);(181.0679264,1.053179768);(182.075751,0.8346222001);(193.0679264,0.9769642705);(194.075751,0.7329421234);(195.0835756,1.221845316);(359.0945304,0.6333345286);(361.1101796,0.7295669654);(447.1653526,0.5620434085);(570.1735687,1.084293225);(705.2181691,0.7405280418);(721.2130832,1.824974956);(722.2157362,0.939678386);(722.2209078,1.995854775);(723.2235618,1.027963714);(723.2287324,0.9180226372);(764.2498683,0.7029577798);(765.2576929,0.5410327879);(766.2655175,0.5638449701);(776.2498683,0.757009481);(777.2576929,0.5701582731);(779.2369578,12.7554754);(780.2393777,7.510699236);(781.2390506,3.730382557);(782.2399958,1.265155856)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.457418975);(75.02606472,0.7006334152);(88.03388932,0.6905194008);(89.04171392,2.717196067);(90.04953852,0.7066632161);(91.05736312,1.273534619);(108.020578,0.7127830424);(109.0284026,1.100291994);(110.0362272,0.9181584881);(123.0440518,0.6865142811);(359.0945304,0.6874245027);(361.1101796,0.9270170313);(554.1786546,0.7251311502);(570.1735687,0.9465759722);(656.2287417,0.9325833034);(692.2103445,1.317758989);(693.2129796,0.663070613);(704.2103445,1.216076506);(705.2129953,0.6255186306);(705.2181691,1.733123282);(706.2208209,0.8917342665);(721.2130832,2.288699421);(722.2157362,1.178449803);(722.2209078,2.299276302);(723.2235618,1.184240776);(723.2287324,1.162294586);(778.2291332,0.7145204838);(779.2369578,17.24473537);(780.2393777,10.1540724);(781.2390506,5.043282042);(782.2399958,1.710424524)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.009164164);(89.04171392,1.996124019);(91.05736312,0.9355721777);(108.020578,0.9130357435);(109.0284026,1.176303021);(110.0362272,0.9321981493);(121.0284026,0.8431427562);(122.0362272,1.453053911);(123.0440518,1.57268899);(181.0679264,0.7187605276);(182.075751,0.5997804704);(287.0550066,0.7068541768);(289.0706558,0.8142606795);(626.2181784,0.7635066771);(642.2130925,0.9774956851);(655.2209171,0.594374699);(705.2181691,0.7354750367);(721.2130832,1.812522209);(722.2157362,0.9332664753);(722.2209078,1.982236028);(723.2235618,1.020949387);(723.2287324,0.9117584949);(764.2498683,0.8486360417);(765.2576929,0.5373410419);(766.2655175,0.6090923245);(776.2498683,0.7518440145);(777.2576929,0.5662677889);(779.2369578,12.66843821);(780.2393777,7.459449858);(781.2390506,3.704928231);(782.2399958,1.256523044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.986532512);(89.04171392,1.984855939);(91.05736312,0.9302908913);(108.020578,0.9078816748);(109.0284026,1.169662814);(110.0362272,0.9269359092);(121.0284026,0.8383832321);(122.0362272,1.44485145);(123.0440518,1.563811192);(181.0679264,0.7147031387);(182.075751,0.5963947215);(287.0550066,0.702863999);(289.0706558,0.8096641941);(626.2181784,0.759196697);(642.2130925,0.9719777414);(655.2209171,0.5910194656);(705.2181691,0.7313232947);(721.2130832,1.802290557);(722.2157362,0.9279982045);(722.2209078,1.971046345);(723.2235618,1.015186148);(723.2287324,0.9066116362);(764.2498683,0.8438455081);(765.2576929,0.5343077623);(766.2655175,0.6056540104);(776.2498683,0.7475998699);(777.2576929,0.5630712184);(779.2369578,12.59692513);(780.2393777,7.417341411);(781.2390506,3.684013985);(782.2399958,1.249429997)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.999809324);(88.03388932,0.5430799916);(91.05736312,1.001610048);(108.020578,0.5605899099);(109.0284026,0.8653581145);(110.0362272,0.7221136777);(371.0945304,0.5491020799);(431.1340542,0.6855903086);(433.1497034,0.896067419);(434.157528,0.6115533401);(642.2130925,1.046492749);(655.2209171,0.7338314242);(656.2287417,0.81935264);(678.1946953,0.6834418091);(692.2103445,0.7976328922);(704.2103445,0.544567365);(705.2181691,0.881098562);(721.2130832,1.980563189);(722.2157362,1.019790663);(722.2209078,2.167186537);(723.2235618,1.116208028);(723.2287324,0.982420033);(764.2498683,0.5478401937);(776.2498683,0.9802536638);(777.2523055,0.5879469528);(777.2576929,0.6062381082);(778.2291332,0.5619563735);(779.2369578,13.5626468);(780.2393777,7.985979177);(781.2390506,3.966442602);(782.2399958,1.345215406)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.948977162);(89.04171392,1.966157494);(91.05736312,0.9215270346);(108.020578,0.8993289254);(109.0284026,1.158643941);(110.0362272,0.9182036584);(121.0284026,0.8304851966);(122.0362272,1.431240147);(123.0440518,1.549079223);(180.0601018,0.6937901212);(181.0679264,0.7079702384);(182.075751,0.5907763521);(359.0945304,0.6173149669);(361.1101796,0.6875110177);(626.2181784,0.7520446427);(642.2130925,0.9628211714);(655.2209171,0.5854517341);(705.2181691,0.7376143541);(721.2130832,1.78531198);(722.2157362,0.9192559462);(722.2209078,1.952477994);(723.2235618,1.005622531);(723.2287324,0.8980708513);(764.2498683,0.6876800921);(765.2576929,0.5292742866);(776.2498683,0.7405570641);(777.2576929,0.5577667749);(779.2369578,12.4782551);(780.2393777,7.347465937);(781.2390506,3.649308528);(782.2399958,1.237659672)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.918323015);(89.04171392,1.950895091);(91.05736312,0.9143736316);(108.020578,0.8923478364);(109.0284026,1.149649905);(110.0362272,0.9110760532);(121.0284026,0.8240385107);(122.0362272,1.420130069);(123.0440518,1.537054412);(180.0601018,0.6884045382);(181.0679264,0.7024745814);(182.075751,0.586190419);(359.0945304,0.6125230263);(361.1101796,0.6821741766);(626.2181784,0.7462068558);(642.2130925,0.9553472205);(655.2209171,0.5809071337);(705.2181691,0.7318885831);(721.2130832,1.7714534);(722.2157362,0.9121201727);(722.2209078,1.937321779);(723.2235618,0.9978163321);(723.2287324,0.8910995282);(764.2498683,0.6823419385);(765.2576929,0.5251657666);(776.2498683,0.7348084502);(777.2576929,0.5534370804);(779.2369578,12.38139197);(780.2393777,7.290430839);(781.2390506,3.620980575);(782.2399958,1.228052273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.575861654);(75.02606472,10.27262643);(76.02688973,0.7647680503);(88.03388932,0.7055057831);(89.04171392,2.77616753);(90.04953852,0.7231713257);(91.05736312,1.301174214);(108.020578,0.7282526138);(109.0284026,1.124171694);(110.0362272,0.9380853347);(123.0440518,0.7014137401);(431.1340542,0.6421946502);(433.1497034,0.7953832001);(570.1735687,0.8955248661);(656.2287417,0.9528232126);(692.2103445,1.299918494);(693.2129796,0.6540936244);(704.2103445,1.224461745);(705.2129953,0.6298317832);(705.2181691,1.789347952);(706.2208209,0.9206632327);(721.2130832,2.338371196);(722.2157362,1.204025767);(722.2209078,2.349177628);(723.2235618,1.209942421);(723.2287324,1.187519933);(778.2291332,0.730027763);(779.2369578,12.33064262);(780.2393777,7.260548524);(781.2390506,3.606138752);(782.2399958,1.223018682)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.138313212);(89.04171392,2.06042608);(91.05736312,0.9657101944);(109.0284026,0.8343418226);(110.0362272,0.6962315739);(179.0522772,0.7749455774);(180.0601018,1.047658707);(181.0679264,1.079688444);(182.075751,0.8556297531);(194.075751,0.7525460724);(195.0835756,1.252599327);(371.0945304,0.6599177937);(375.1258288,0.6142207524);(431.1340542,0.5781455462);(433.1497034,0.643889552);(570.1735687,1.111585031);(705.2181691,0.7729797114);(721.2130832,1.870909821);(722.2157362,0.9633302173);(722.2209078,2.046090708);(723.2235618,1.053837699);(723.2287324,0.9411293904);(764.2498683,0.7206513216);(765.2576929,0.5546506559);(776.2498683,0.7760635114);(777.2576929,0.5845092335);(778.2291332,0.5418146512);(779.2369578,13.07653243);(780.2393777,7.699744546);(781.2390506,3.824276788);(782.2399958,1.296999999)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.013190328);(89.04171392,1.998128607);(91.05736312,0.9365117169);(109.0284026,0.8091152991);(110.0362272,0.6751808465);(179.0522772,0.7529114743);(180.0601018,1.015982496);(181.0679264,1.047043807);(182.075751,0.8297595839);(193.0679264,0.9712723511);(194.075751,0.7284115514);(195.0835756,1.214726688);(371.0945304,0.6399650222);(375.1258288,0.5956496418);(431.1340542,0.5606651781);(433.1497034,0.6244213981);(570.1735687,1.077975993);(705.2181691,0.7496084859);(721.2130832,1.814342417);(722.2157362,0.9342036989);(722.2209078,1.984226669);(723.2235618,1.021974666);(723.2287324,0.9126741194);(764.2498683,0.6988622574);(765.2576929,0.5378806613);(776.2498683,0.7525990464);(777.2576929,0.5668364577);(779.2369578,12.68116036);(780.2393777,7.466940937);(781.2390506,3.708648869);(782.2399958,1.257784895)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.028969292);(89.04171392,2.005984801);(91.05736312,0.940193871);(109.0284026,0.812296559);(110.0362272,0.6778355063);(179.0522772,0.6633646927);(180.0601018,0.8159042802);(181.0679264,1.051160548);(182.075751,0.8330220126);(194.075751,0.642083248);(195.0835756,1.404980411);(210.0706651,0.6228429917);(223.0784897,0.5902162786);(433.1497034,0.6268764831);(554.1786546,0.8133672473);(570.1735687,1.318599877);(583.1813933,0.6855139456);(705.2181691,0.7391082572);(721.2130832,1.821476005);(722.2157362,0.9378767784);(722.2209078,1.992028203);(723.2235618,1.025992841);(723.2287324,0.9162625494);(764.2498683,0.8528282736);(766.2655175,0.6121012189);(776.2498683,0.7555580971);(777.2576929,0.5690651316);(779.2369578,12.73101984);(780.2393777,7.496299275);(781.2390506,3.723230445);(782.2399958,1.262730223)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.941480701);(89.04171392,1.962425078);(91.05736312,0.9197776723);(109.0284026,0.7946576353);(110.0362272,0.6631163884);(179.0522772,0.6498060934);(180.0601018,0.7981870153);(181.0679264,1.028334721);(182.075751,0.8149330381);(193.0679264,0.7368826351);(194.075751,0.6273035617);(195.0835756,1.374471428);(210.0706651,0.6093180298);(223.0784897,0.5773998019);(433.1497034,0.6132639344);(554.1786546,0.7957050737);(570.1735687,1.289966636);(583.1813933,0.6706280914);(705.2181691,0.7230586088);(721.2130832,1.781922869);(722.2157362,0.9175108951);(722.2209078,1.948771547);(723.2235618,1.003713528);(723.2287324,0.8963660165);(764.2498683,0.8343092085);(766.2655175,0.5988095133);(776.2498683,0.7391512424);(779.2369578,12.45456725);(780.2393777,7.333518023);(781.2390506,3.642380936);(782.2399958,1.235310186)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.568750292);(75.02606472,5.487178478);(88.03388932,0.7046059926);(89.04171392,2.772626852);(90.04953852,0.7221789755);(91.05736312,1.299514718);(108.020578,0.7273238124);(109.0284026,1.122737944);(110.0362272,0.9368889161);(123.0440518,0.7005191686);(431.1340542,0.6413756057);(433.1497034,0.7943687814);(554.1786546,0.7233816584);(570.1735687,0.7605248532);(656.2287417,0.9516079975);(692.2103445,1.344641265);(693.2129796,0.6765972497);(704.2103445,1.24088446);(705.2129953,0.6382792071);(705.2181691,1.768478987);(706.2208209,0.9099256405);(721.2130832,2.335388876);(722.2157362,1.202490173);(722.2209078,2.346181525);(723.2235618,1.208399281);(723.2287324,1.186005389);(778.2291332,0.7290966976);(779.2369578,14.95546008);(780.2393777,8.806097698);(781.2390506,4.373775626);(782.2399958,1.483362031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.005292895);(89.04171392,1.994196552);(91.05736312,0.9346687844);(108.020578,0.9121541115);(109.0284026,1.175167177);(110.0362272,0.931298014);(121.0284026,0.8423286133);(122.0362272,1.451650834);(123.0440518,1.571170394);(138.0311413,0.6976917094);(181.0679264,0.7180664888);(182.075751,0.5992013193);(359.0945304,0.626118397);(361.1101796,0.6973155025);(642.2130925,0.8954921137);(655.2209171,0.6081812824);(705.2181691,0.7347648582);(721.2130832,1.810772029);(722.2157362,0.9323653084);(722.2209078,1.980321971);(723.2235618,1.019963553);(723.2287324,0.9108780962);(764.2498683,0.8478165944);(765.2576929,0.5368221826);(766.2655175,0.6085041818);(776.2498683,0.7511180301);(777.2576929,0.5657209978);(779.2369578,12.6562055);(780.2393777,7.452246975);(781.2390506,3.701350734);(782.2399958,1.255309739)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.961045512);(89.04171392,1.972166208);(91.05736312,0.9243432856);(108.020578,0.9020773373);(109.0284026,1.162184837);(110.0362272,0.9210097528);(121.0284026,0.8330232173);(122.0362272,1.435614117);(123.0440518,1.553813317);(138.0311413,0.6899841503);(181.0679264,0.7101338448);(182.075751,0.5925818059);(359.0945304,0.6192015245);(361.1101796,0.6896120994);(642.2130925,0.8855994084);(655.2209171,0.6014625653);(705.2181691,0.7266477435);(721.2130832,1.790768018);(722.2157362,0.9220652565);(722.2209078,1.958444903);(723.2235618,1.008695784);(723.2287324,0.9008154185);(764.2498683,0.8384505715);(765.2576929,0.5308917858);(766.2655175,0.6017818976);(776.2498683,0.7428202582);(777.2576929,0.5594713491);(779.2369578,12.51638952);(780.2393777,7.369920306);(781.2390506,3.66046107);(782.2399958,1.241442047)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.459676201);(75.02606472,0.5807705438);(88.03388932,0.5642764376);(89.04171392,2.2204296);(90.04953852,0.5693312559);(91.05736312,1.040702951);(181.0679264,0.7995280533);(182.075751,0.6671781399);(359.0945304,0.6971488447);(361.1101796,0.7764229566);(498.1340449,0.5497188032);(554.1786546,0.957103987);(570.1735687,1.225556879);(583.1813933,1.024371102);(584.1892179,1.16867487);(705.2181691,0.5981473648);(721.2130832,2.016196352);(722.2157362,1.038138155);(722.2209078,2.204981008);(723.2235618,1.135674045);(723.2287324,1.014213311);(764.2498683,0.7766138963);(765.2576929,0.7795005959);(766.2655175,0.5934172526);(776.2498683,0.8363291502);(777.2576929,0.6298996195);(778.2291332,0.5838895659);(779.2369578,14.09199775);(780.2393777,8.297672444);(781.2390506,4.121253105);(782.2399958,1.397719247)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.276443166);(89.04171392,2.129199646);(91.05736312,0.9979439809);(179.0522772,0.7991814467);(180.0601018,0.8660200737);(181.0679264,1.115726633);(182.075751,0.8841892391);(194.075751,1.107626554);(195.0835756,1.772634006);(359.0945304,0.6685053529);(361.1101796,0.7445223592);(447.1653526,0.5954223763);(570.1735687,0.8267487723);(583.1813933,0.7762782448);(584.1892179,0.8392100322);(705.2181691,0.5735715095);(721.2130832,1.933357652);(722.2157362,0.9954845641);(722.2209078,2.114385784);(723.2235618,1.089013034);(723.2287324,0.9725427109);(764.2498683,0.7447054539);(765.2576929,0.7474735487);(766.2655175,0.5690357416);(776.2498683,0.8019672097);(777.2576929,0.6040191713);(778.2291332,0.5598995154);(779.2369578,13.51300515);(780.2393777,7.956749104);(781.2390506,3.951924732);(782.2399958,1.340291683)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.064025225);(75.02606472,9.813021616);(76.02688973,0.730551769);(88.03388932,0.6713978086);(89.04171392,2.64195254);(90.04953852,0.6856618795);(91.05736312,1.238268398);(108.020578,0.6930449342);(109.0284026,1.06982314);(110.0362272,0.8927332037);(123.0440518,0.6675035971);(180.0601018,0.6162723852);(181.0679264,0.9513092292);(182.075751,0.7938342118);(433.1497034,0.7569300639);(584.1892179,0.6207489737);(692.2103445,1.281268124);(693.2129796,0.6447091219);(704.2103445,0.9863517756);(705.2181691,1.423397481);(706.2208209,0.7323727757);(721.2130832,2.225321655);(722.2157362,1.145816634);(722.2209078,2.235605645);(723.2235618,1.151447245);(723.2287324,1.130108781);(778.2291332,0.694734263);(779.2369578,11.71544961);(780.2393777,6.898309604);(781.2390506,3.426223446);(782.2399958,1.16200057)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.718631157);(91.05736312,0.9452817244);(109.0284026,0.8166922969);(110.0362272,0.681503609);(253.1074502,0.7197030391);(254.1152748,0.587109337);(266.1152748,1.50026181);(267.1230994,1.258101877);(371.0945304,0.5829742145);(375.1258288,0.6310103703);(431.1340542,0.5659155532);(433.1497034,0.6302688213);(498.1340449,1.166282421);(511.1418695,0.6544825609);(512.1496941,0.6376621935);(692.2103445,0.9385086739);(693.2181691,0.9154727289);(704.2103445,0.6513986672);(705.2181691,0.8268084895);(721.2130832,1.869180716);(722.2157362,0.9624399024);(722.2209078,2.045308782);(723.2235618,1.053434968);(723.2287324,0.9271709132);(764.2498683,0.7054067855);(776.2498683,0.7596467952);(777.2576929,0.5721446241);(779.2369578,12.79991368);(780.2393777,7.536865453);(781.2390506,3.743378684);(782.2399958,1.26956348)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.234088183);(89.04171392,2.10811151);(91.05736312,0.9880600893);(179.0522772,0.6950236932);(181.0679264,0.7590847698);(182.075751,0.6334296372);(193.0679264,0.7915872979);(194.075751,1.092621375);(195.0835756,1.891334185);(359.0945304,0.6618843055);(361.1101796,0.73714842);(554.1786546,0.908689891);(570.1735687,1.163563376);(583.1813933,0.9725543699);(584.1892179,1.109558684);(705.2181691,0.567890711);(721.2130832,1.914209185);(722.2157362,0.9856250313);(722.2209078,2.093444369);(723.2235618,1.078227171);(723.2287324,0.9629104);(764.2498683,0.7373297013);(765.2576929,0.7400703802);(766.2655175,0.5633998666);(776.2498683,0.794024322);(777.2576929,0.5980368114);(778.2291332,0.5543541279);(779.2369578,13.3791689);(780.2393777,7.877943432);(781.2390506,3.912783863);(782.2399958,1.327017093)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.378541191);(75.02606472,0.5708815301);(88.03388932,0.5540105411);(89.04171392,2.180033265);(90.04953852,0.5583039746);(91.05736312,1.021769414);(181.0679264,0.7849822178);(182.075751,0.65504015);(359.0945304,0.6844655969);(361.1101796,0.7622974727);(498.1340449,0.5397177542);(554.1786546,0.9396913683);(570.1735687,1.203260289);(583.1813933,1.005734691);(584.1892179,1.147413137);(705.2181691,0.5872652536);(721.2130832,1.979515637);(722.2157362,1.01925128);(722.2209078,2.164865729);(723.2235618,1.115012697);(723.2287324,0.9957617007);(764.2498683,0.7624849387);(765.2576929,0.7653191205);(766.2655175,0.5826211965);(776.2498683,0.8211137914);(777.2576929,0.6184398387);(778.2291332,0.5732668473);(779.2369578,13.83562166);(780.2393777,8.146712664);(781.2390506,4.046275036);(782.2399958,1.372290503)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.271615376);(75.02606472,9.753661003);(76.02688973,0.7261325389);(88.03388932,0.6670099377);(89.04171392,2.624686254);(90.04953852,0.6808525239);(91.05736312,1.230175786);(108.020578,0.6885155901);(109.0284026,1.062831389);(110.0362272,0.8868988116);(123.0440518,0.6631411766);(180.0601018,0.6122447824);(181.0679264,0.9450920178);(182.075751,0.7886461668);(433.1497034,0.7519832033);(584.1892179,0.6166921145);(692.2103445,1.272894491);(693.2129796,0.6404956729);(704.2103445,0.9799055462);(705.2181691,1.414094972);(706.2208209,0.7275864074);(721.2130832,2.210778229);(722.2157362,1.138328234);(722.2209078,2.220995009);(723.2235618,1.143922046);(723.2287324,1.122723038);(778.2291332,0.6901938784);(779.2369578,11.6364277);(780.2393777,6.851779794);(781.2390506,3.403113216);(782.2399958,1.154162756)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.075837697);(75.02606472,9.834119943);(76.02688973,0.73212248);(88.03388932,0.6729583309);(89.04171392,2.648093201);(90.04953852,0.6873731913);(91.05736312,1.241146491);(108.020578,0.6946557706);(109.0284026,1.072309717);(110.0362272,0.8948081733);(123.0440518,0.6690550681);(181.0679264,0.9535203464);(182.075751,0.7956793116);(359.0945304,0.6854292551);(361.1101796,0.8489283344);(498.1340449,0.655596838);(692.2103445,1.239948702);(693.2129796,0.623917995);(704.2103445,0.9886443417);(705.2181691,1.426705867);(706.2208209,0.7340750214);(721.2130832,2.230493945);(722.2157362,1.148479843);(722.2209078,2.240801838);(723.2235618,1.154123541);(723.2287324,1.13273548);(778.2291332,0.696349026);(779.2369578,11.74355999);(780.2393777,6.914861601);(781.2390506,3.434444423);(782.2399958,1.164788706)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.268106483);(75.02606472,9.747651759);(76.02688973,0.7256851676);(88.03388932,0.6665659625);(89.04171392,2.62293921);(90.04953852,0.680366108);(91.05736312,1.229356957);(108.020578,0.6880573003);(109.0284026,1.062123948);(110.0362272,0.886308474);(123.0440518,0.6626997765);(181.0679264,0.9444629456);(182.075751,0.7881212281);(359.0945304,0.6789184266);(361.1101796,0.8408644434);(498.1340449,0.6493693848);(692.2103445,1.228170545);(693.2129796,0.6179914562);(704.2103445,0.9792533014);(705.2181691,1.413153722);(706.2208209,0.7271021113);(721.2130832,2.209306691);(722.2157362,1.13757054);(722.2209078,2.21951667);(723.2235618,1.143160629);(723.2287324,1.121975731);(778.2291332,0.6897344715);(779.2369578,11.62843361);(780.2393777,6.847072705);(781.2390506,3.400775319);(782.2399958,1.15336986)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.620525597);(91.05736312,0.925628272);(108.020578,0.9033313705);(109.0284026,1.163800462);(110.0362272,0.9222901051);(121.0284026,0.8341812541);(122.0362272,1.437609853);(123.0440518,1.555973368);(287.0550066,0.6967958765);(289.0706558,0.7760327815);(426.0945211,0.8923253563);(512.1496941,0.7268151142);(626.2181784,0.7553916021);(642.2130925,0.9671061875);(655.2209171,0.5880572752);(692.2103445,0.8859596665);(693.2181691,0.8452378865);(704.2103445,0.6378553686);(705.2181691,0.8096182267);(721.2130832,1.830318382);(722.2157362,0.9424297126);(722.2209078,2.002784551);(723.2235618,1.03153289);(723.2287324,0.9078940047);(764.2498683,0.6907405984);(776.2498683,0.7438528983);(777.2576929,0.5602491046);(779.2369578,12.53378932);(780.2393777,7.380165686);(781.2390506,3.665549702);(782.2399958,1.243167852)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,4.100746957);(108.020578,0.8017125521);(109.0284026,1.032880589);(110.0362272,0.8185385542);(121.0284026,0.7403413675);(122.0362272,1.275888231);(123.0440518,1.380936632);(318.0917917,0.9086015396);(361.1101796,0.7692221795);(626.2181784,1.188513462);(627.2204431,0.6040197052);(627.226003,0.6444181484);(642.2130925,1.610089008);(643.2153586,0.8188741134);(655.2209171,0.9477271901);(656.2287417,0.8269967327);(721.2130832,1.739608096);(722.2157362,0.8957230469);(722.2209078,2.034871496);(723.2235618,1.048059251);(723.2287324,0.8566078097);(764.2498683,1.226073678);(765.2522881,0.721662925);(765.2576929,0.656668827);(776.2498683,1.464159462);(777.2523055,0.8781891113);(777.2576929,0.9944495545);(779.2369578,11.12382073);(780.2393777,6.549945745);(781.2390506,3.253199548);(782.2399958,1.103319672)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.565541863);(108.020578,0.8120064513);(109.0284026,1.04614266);(110.0362272,0.8290484973);(121.0284026,0.7498472675);(122.0362272,1.292270492);(123.0440518,1.398667703);(138.0311413,0.6210904078);(318.0917917,0.7254621331);(361.1101796,0.779098906);(626.2181784,0.9579884364);(642.2130925,1.865476729);(643.2153586,0.9487615872);(655.2209171,0.9726975431);(656.2287417,0.7670422656);(721.2130832,1.742488546);(722.2157362,0.8972061887);(722.2209078,1.981139219);(723.2235618,1.020384476);(723.2287324,0.8671536343);(764.2498683,1.375640873);(765.2522881,0.8096976828);(765.2576929,0.665100381);(766.2655175,0.6453701121);(776.2498683,1.337301841);(777.2523055,0.8021011001);(777.2576929,1.007218175);(779.2369578,11.26664934);(780.2393777,6.634046313);(781.2390506,3.294970265);(782.2399958,1.117486172)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.225385505);(108.020578,0.7345402014);(109.0284026,0.9463395755);(110.0362272,0.7499564187);(121.0284026,0.8003340386);(122.0362272,1.492004012);(123.0440518,1.177368939);(138.0311413,0.768711548);(180.0601018,0.6531709844);(181.0679264,0.8415050476);(182.075751,0.6668745602);(195.0835756,0.9762711291);(361.1101796,0.7047720697);(570.1735687,0.6235517235);(626.2181784,0.7942949857);(642.2130925,0.9663857177);(721.2130832,1.576253348);(722.2157362,0.8116117963);(722.2209078,1.792136502);(723.2235618,0.9230387489);(723.2287324,0.7844262865);(764.2498683,1.123345773);(765.2522881,0.6611976186);(765.2576929,0.7331171625);(776.2498683,1.209721871);(777.2523055,0.725579831);(777.2576929,0.9111285262);(779.2369578,10.19179941);(780.2393777,6.001151478);(781.2390506,2.980626716);(782.2399958,1.010876843)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.210391766);(108.020578,0.7311255696);(109.0284026,0.9419403592);(110.0362272,0.7464701221);(121.0284026,0.7966135532);(122.0362272,1.485068185);(123.0440518,1.171895744);(138.0311413,0.765138065);(180.0601018,0.6501346109);(181.0679264,0.837593172);(182.075751,0.6637744833);(193.0679264,0.7769790376);(195.0835756,0.9717327711);(361.1101796,0.70149582);(626.2181784,0.7906025739);(642.2130925,0.9618933136);(721.2130832,1.568925873);(722.2157362,0.8078388845);(722.2209078,1.783805459);(723.2235618,0.9187478504);(723.2287324,0.780779751);(764.2498683,1.118123714);(765.2522881,0.658123932);(765.2576929,0.7297091459);(776.2498683,1.204098278);(777.2523055,0.7222068529);(777.2576929,0.9068929944);(779.2369578,10.14442114);(780.2393777,5.973254131);(781.2390506,2.966770779);(782.2399958,1.006177615)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.057093082);(88.03388932,0.5493021614);(91.05736312,1.013085683);(108.020578,0.5670126942);(109.0284026,0.8752726855);(110.0362272,0.7303870702);(123.0440518,0.5461161236);(359.0945304,0.6051325454);(361.1101796,0.8743770254);(626.2181784,0.6389255466);(642.2130925,0.9270995419);(655.2209171,0.7422390692);(656.2287417,0.8287401176);(692.2103445,0.7034139317);(704.2103445,0.550806576);(705.2181691,0.8911934743);(721.2130832,2.003254875);(722.2157362,1.031474597);(722.2209078,2.192016402);(723.2235618,1.128996633);(723.2287324,0.9936758045);(724.2313875,0.5119411556);(764.2498683,0.7560047938);(776.2498683,0.9914846148);(777.2523055,0.5946831719);(777.2576929,0.6131838925);(778.2291332,0.5683948136);(779.2369578,13.7180366);(780.2393777,8.077476046);(781.2390506,4.011886883);(782.2399958,1.360627792)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.385595582);(108.020578,0.7710259927);(109.0284026,0.9933457818);(110.0362272,0.7872079583);(121.0284026,0.7120038676);(122.0362272,1.227051999);(123.0440518,1.32807954);(179.0522772,0.8026157148);(180.0601018,0.685615036);(181.0679264,0.8833039545);(182.075751,0.6999992904);(194.075751,0.7617055489);(195.0835756,0.9535991014);(289.0706558,0.831331063);(570.1735687,1.004826249);(626.2181784,0.6447540502);(642.2130925,0.8254601053);(721.2130832,1.654548383);(722.2157362,0.8519258575);(722.2209078,1.8811548);(723.2235618,0.9688875657);(723.2287324,0.8233899997);(764.2498683,1.021701424);(765.2576929,0.657900431);(776.2498683,1.269810699);(777.2523055,0.7616205462);(777.2576929,0.9563857432);(779.2369578,10.69804245);(780.2393777,6.299238308);(781.2390506,3.128679231);(782.2399958,1.061088719)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.355808775);(108.020578,0.7642424293);(109.0284026,0.9846062267);(110.0362272,0.7802820243);(121.0284026,0.7057395867);(122.0362272,1.216256273);(123.0440518,1.316394964);(179.0522772,0.7959168797);(180.0601018,0.6795829267);(181.0679264,0.8755325584);(182.075751,0.693840627);(193.0679264,1.008939127);(194.075751,0.7546453417);(195.0835756,0.9452092416);(289.0706558,0.8240169296);(570.1735687,0.9959856872);(642.2130925,0.8181976252);(721.2130832,1.639991502);(722.2157362,0.844430529);(722.2209078,1.864604213);(723.2235618,0.9603631965);(723.2287324,0.8161457326);(764.2498683,1.012712393);(765.2576929,0.6521121575);(776.2498683,1.258638778);(777.2523055,0.7549197329);(777.2576929,0.9479713662);(779.2369578,10.60392001);(780.2393777,6.243816982);(781.2390506,3.1011528);(782.2399958,1.051753155)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(109.0286,40.0);(125.0241,452.0);(126.028,37.0);(137.0242,91.0);(151.0397,45.0);(161.0244,167.0);(165.0188,50.0);(175.04,48.0);(177.0179,46.0);(179.0341,32.0);(203.07,42.0);(205.0493,45.0);(229.0495,51.0);(243.0287,76.0);(245.0446,78.0);(245.0815,344.0);(246.0854,56.0);(247.0592,31.0);(255.0287,94.0);(256.0368,69.0);(257.0451,48.0);(269.0448,35.0);(273.0397,81.0);(281.0456,51.0);(283.0247,37.0);(284.0315,30.0);(285.0393,215.0);(286.0452,62.0);(287.0539,60.0);(289.0718,999.0);(290.0758,155.0);(297.0398,42.0);(299.0552,32.0);(329.0653,38.0);(339.0875,140.0);(340.0877,31.0);(381.0975,41.0);(407.0781,692.0);(408.0817,174.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(423.072,17.0);(425.0862,12.0);(555.0916,13.0);(556.0021,17.0);(571.0871,20.0);(573.1039,127.0);(574.1085,65.0);(575.1196,229.0);(576.1245,123.0);(577.136,999.0);(578.1407,526.0);(579.1436,151.0);(580.1469,35.0);(591.11,11.0);(597.0995,13.0);(599.1165,39.0);(600.1213,21.0);(661.0869,11.0);(676.0524,14.0);(677.0565,11.0);(695.069,14.0);(865.1965,12.0);(866.2043,13.0);(1149.2308,12.0);(1150.2321,12.0);(1151.2434,37.0);(1152.2502,39.0);(1153.2578,59.0);(1154.2645,49.0);(1155.276,97.0);(1156.2813,91.0);(1157.2836,52.0);(1158.2939,20.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(287.0548,24.0);(289.0711,31.0);(297.0398,1.0);(407.077,20.0);(409.0854,1.0);(422.0597,1.0);(423.0726,34.0);(424.0759,17.0);(425.0879,120.0);(426.0923,32.0);(447.0742,1.0);(451.104,14.0);(531.1275,1.0);(574.1086,40.0);(575.1201,227.0);(576.1251,135.0);(577.1372,999.0);(578.1412,318.0);(579.1445,44.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(124.0482,1.0);(125.024,196.0);(126.0281,17.0);(137.0241,27.0);(161.024,76.0);(229.0489,11.0);(243.0306,21.0);(243.0667,12.0);(245.0451,49.0);(245.081,85.0);(246.0861,13.0);(255.0293,19.0);(256.0351,11.0);(257.0436,10.0);(269.0445,16.0);(273.04,52.0);(274.0436,11.0);(281.0446,15.0);(283.0234,13.0);(284.0314,10.0);(285.0401,115.0);(286.0444,45.0);(287.0549,113.0);(288.0595,23.0);(289.0723,999.0);(290.076,155.0);(291.0803,12.0);(297.039,14.0);(299.0549,46.0);(300.0605,12.0);(313.0337,11.0);(325.0769,1.0);(327.0513,17.0);(328.0577,17.0);(329.0663,33.0);(339.087,46.0);(340.0899,10.0);(341.0661,10.0);(381.0993,45.0);(382.1016,13.0);(405.0613,13.0);(407.0779,638.0);(408.0823,168.0);(409.0856,22.0);(423.0711,34.0);(424.0768,18.0);(425.0874,119.0);(426.0915,34.0);(449.0885,47.0);(450.0931,20.0);(451.1019,78.0);(452.0747,15.0);(452.1084,20.0);(453.0786,12.0);(471.1071,11.0);(539.0984,31.0);(540.1022,15.0);(556.0961,14.0);(557.1033,11.0);(575.1172,17.0);(576.1218,10.0);(577.1358,26.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(125.0241,167.0);(126.0283,10.0);(161.0248,37.0);(243.0292,12.0);(245.0448,69.0);(245.0818,23.0);(246.0495,11.0);(269.0471,11.0);(273.04,43.0);(285.0402,130.0);(286.0453,48.0);(287.0557,311.0);(288.0601,59.0);(289.0721,991.0);(290.0769,160.0);(291.0797,10.0);(297.0398,15.0);(299.0559,98.0);(300.0602,19.0);(327.0503,12.0);(328.0547,13.0);(329.0658,35.0);(331.0813,19.0);(339.0869,15.0);(381.0967,32.0);(382.1022,10.0);(405.0591,13.0);(407.0778,733.0);(408.0818,202.0);(409.085,29.0);(410.0972,10.0);(423.0715,139.0);(424.077,69.0);(425.0886,964.0);(426.093,246.0);(427.0963,31.0);(447.0705,18.0);(448.0745,12.0);(449.0875,116.0);(450.091,48.0);(451.1039,381.0);(452.0791,36.0);(452.1078,91.0);(453.0822,30.0);(467.1002,13.0);(513.1176,11.0);(533.1456,18.0);(539.0973,46.0);(540.1039,22.0);(556.0959,35.0);(557.1063,37.0);(558.1093,17.0);(559.1238,54.0);(560.1277,13.0);(574.1084,43.0);(575.1205,295.0);(576.1237,188.0);(577.136,999.0);(578.1411,322.0);(579.1429,55.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(109.0296,172.0);(121.0289,67.0);(122.0368,38.0);(123.0443,145.0);(125.0242,999.0);(126.0286,69.0);(137.0236,308.0);(138.0288,31.0);(139.0377,41.0);(147.0448,31.0);(149.0241,114.0);(150.03,30.0);(151.0389,256.0);(159.0452,36.0);(161.024,316.0);(161.061,49.0);(162.0316,78.0);(163.0026,89.0);(163.0389,57.0);(164.0109,102.0);(165.0181,148.0);(167.0331,41.0);(175.0396,174.0);(177.0181,134.0);(179.034,93.0);(187.0397,98.0);(188.046,37.0);(189.0537,33.0);(202.0627,41.0);(203.0332,36.0);(203.0702,150.0);(205.0132,75.0);(205.0505,141.0);(215.0342,41.0);(217.0499,64.0);(221.082,91.0);(225.0543,40.0);(227.0332,64.0);(227.0692,83.0);(228.0412,59.0);(229.0499,145.0);(230.0568,73.0);(231.0285,69.0);(240.0406,31.0);(241.049,69.0);(243.0301,177.0);(243.0654,33.0);(244.0346,56.0);(245.0451,126.0);(245.0815,578.0);(246.0865,97.0);(247.0613,79.0);(255.0291,314.0);(255.0636,30.0);(256.0365,272.0);(257.0441,154.0);(258.0486,39.0);(259.0591,35.0);(269.044,90.0);(270.05,33.0);(271.0612,73.0);(273.0397,64.0);(281.0452,136.0);(282.051,32.0);(283.023,100.0);(283.0573,31.0);(284.0279,76.0);(285.0403,273.0);(286.0443,88.0);(287.0537,44.0);(289.0717,567.0);(290.078,72.0);(297.0393,79.0);(298.044,38.0);(299.0545,31.0);(307.0596,56.0);(315.0876,43.0);(321.0773,30.0);(339.0856,133.0);(340.0918,34.0);(363.0826,47.0);(389.0659,33.0);(407.0773,394.0);(408.0812,124.0);(471.1103,36.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(109.0286,40.0);(125.0241,452.0);(126.028,37.0);(137.0242,91.0);(151.0397,45.0);(161.0244,167.0);(165.0188,50.0);(175.04,48.0);(177.0179,46.0);(179.0341,32.0);(203.07,42.0);(205.0493,45.0);(229.0495,51.0);(243.0287,76.0);(245.0446,78.0);(245.0815,344.0);(246.0854,56.0);(247.0592,31.0);(255.0287,94.0);(256.0368,69.0);(257.0451,48.0);(269.0448,35.0);(273.0397,81.0);(281.0456,51.0);(283.0247,37.0);(284.0315,30.0);(285.0393,215.0);(286.0452,62.0);(287.0539,60.0);(289.0718,999.0);(290.0758,155.0);(297.0398,42.0);(299.0552,32.0);(329.0653,38.0);(339.0875,140.0);(340.0877,31.0);(381.0975,41.0);(407.0781,692.0);(408.0817,174.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(423.072,17.0);(425.0862,12.0);(555.0916,13.0);(556.0021,17.0);(571.0871,20.0);(573.1039,127.0);(574.1085,65.0);(575.1196,229.0);(576.1245,123.0);(577.136,999.0);(578.1407,526.0);(579.1436,151.0);(580.1469,35.0);(591.11,11.0);(597.0995,13.0);(599.1165,39.0);(600.1213,21.0);(661.0869,11.0);(676.0524,14.0);(677.0565,11.0);(695.069,14.0);(865.1965,12.0);(866.2043,13.0);(1149.2308,12.0);(1150.2321,12.0);(1151.2434,37.0);(1152.2502,39.0);(1153.2578,59.0);(1154.2645,49.0);(1155.276,97.0);(1156.2813,91.0);(1157.2836,52.0);(1158.2939,20.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(287.0548,24.0);(289.0711,31.0);(297.0398,1.0);(407.077,20.0);(409.0854,1.0);(422.0597,1.0);(423.0726,34.0);(424.0759,17.0);(425.0879,120.0);(426.0923,32.0);(447.0742,1.0);(451.104,14.0);(531.1275,1.0);(574.1086,40.0);(575.1201,227.0);(576.1251,135.0);(577.1372,999.0);(578.1412,318.0);(579.1445,44.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(124.0482,1.0);(125.024,196.0);(126.0281,17.0);(137.0241,27.0);(161.024,76.0);(229.0489,11.0);(243.0306,21.0);(243.0667,12.0);(245.0451,49.0);(245.081,85.0);(246.0861,13.0);(255.0293,19.0);(256.0351,11.0);(257.0436,10.0);(269.0445,16.0);(273.04,52.0);(274.0436,11.0);(281.0446,15.0);(283.0234,13.0);(284.0314,10.0);(285.0401,115.0);(286.0444,45.0);(287.0549,113.0);(288.0595,23.0);(289.0723,999.0);(290.076,155.0);(291.0803,12.0);(297.039,14.0);(299.0549,46.0);(300.0605,12.0);(313.0337,11.0);(325.0769,1.0);(327.0513,17.0);(328.0577,17.0);(329.0663,33.0);(339.087,46.0);(340.0899,10.0);(341.0661,10.0);(381.0993,45.0);(382.1016,13.0);(405.0613,13.0);(407.0779,638.0);(408.0823,168.0);(409.0856,22.0);(423.0711,34.0);(424.0768,18.0);(425.0874,119.0);(426.0915,34.0);(449.0885,47.0);(450.0931,20.0);(451.1019,78.0);(452.0747,15.0);(452.1084,20.0);(453.0786,12.0);(471.1071,11.0);(539.0984,31.0);(540.1022,15.0);(556.0961,14.0);(557.1033,11.0);(575.1172,17.0);(576.1218,10.0);(577.1358,26.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(125.0241,167.0);(126.0283,10.0);(161.0248,37.0);(243.0292,12.0);(245.0448,69.0);(245.0818,23.0);(246.0495,11.0);(269.0471,11.0);(273.04,43.0);(285.0402,130.0);(286.0453,48.0);(287.0557,311.0);(288.0601,59.0);(289.0721,991.0);(290.0769,160.0);(291.0797,10.0);(297.0398,15.0);(299.0559,98.0);(300.0602,19.0);(327.0503,12.0);(328.0547,13.0);(329.0658,35.0);(331.0813,19.0);(339.0869,15.0);(381.0967,32.0);(382.1022,10.0);(405.0591,13.0);(407.0778,733.0);(408.0818,202.0);(409.085,29.0);(410.0972,10.0);(423.0715,139.0);(424.077,69.0);(425.0886,964.0);(426.093,246.0);(427.0963,31.0);(447.0705,18.0);(448.0745,12.0);(449.0875,116.0);(450.091,48.0);(451.1039,381.0);(452.0791,36.0);(452.1078,91.0);(453.0822,30.0);(467.1002,13.0);(513.1176,11.0);(533.1456,18.0);(539.0973,46.0);(540.1039,22.0);(556.0959,35.0);(557.1063,37.0);(558.1093,17.0);(559.1238,54.0);(560.1277,13.0);(574.1084,43.0);(575.1205,295.0);(576.1237,188.0);(577.136,999.0);(578.1411,322.0);(579.1429,55.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(109.0296,172.0);(121.0289,67.0);(122.0368,38.0);(123.0443,145.0);(125.0242,999.0);(126.0286,69.0);(137.0236,308.0);(138.0288,31.0);(139.0377,41.0);(147.0448,31.0);(149.0241,114.0);(150.03,30.0);(151.0389,256.0);(159.0452,36.0);(161.024,316.0);(161.061,49.0);(162.0316,78.0);(163.0026,89.0);(163.0389,57.0);(164.0109,102.0);(165.0181,148.0);(167.0331,41.0);(175.0396,174.0);(177.0181,134.0);(179.034,93.0);(187.0397,98.0);(188.046,37.0);(189.0537,33.0);(202.0627,41.0);(203.0332,36.0);(203.0702,150.0);(205.0132,75.0);(205.0505,141.0);(215.0342,41.0);(217.0499,64.0);(221.082,91.0);(225.0543,40.0);(227.0332,64.0);(227.0692,83.0);(228.0412,59.0);(229.0499,145.0);(230.0568,73.0);(231.0285,69.0);(240.0406,31.0);(241.049,69.0);(243.0301,177.0);(243.0654,33.0);(244.0346,56.0);(245.0451,126.0);(245.0815,578.0);(246.0865,97.0);(247.0613,79.0);(255.0291,314.0);(255.0636,30.0);(256.0365,272.0);(257.0441,154.0);(258.0486,39.0);(259.0591,35.0);(269.044,90.0);(270.05,33.0);(271.0612,73.0);(273.0397,64.0);(281.0452,136.0);(282.051,32.0);(283.023,100.0);(283.0573,31.0);(284.0279,76.0);(285.0403,273.0);(286.0443,88.0);(287.0537,44.0);(289.0717,567.0);(290.078,72.0);(297.0393,79.0);(298.044,38.0);(299.0545,31.0);(307.0596,56.0);(315.0876,43.0);(321.0773,30.0);(339.0856,133.0);(340.0918,34.0);(363.0826,47.0);(389.0659,33.0);(407.0773,394.0);(408.0812,124.0);(471.1103,36.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(109.0306,12.580409);(123.0457,10.02193);(125.025,91.520468);(137.0251,18.80848);(151.0413,12.368421);(161.0254,29.722222);(175.0413,9.064327);(203.0722,12.653509);(205.0522,10.635965);(245.0832,20.964912);(287.0585,13.143275);(289.0739,85.087719);(407.0797,75.073099);(425.0901,39.597953);(451.1057,17.288012);(577.1346,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(123.0446,32.94293);(127.0401,100.0);(139.0399,46.678024);(163.0402,42.632027);(287.0565,33.30494);(409.0927,31.729131);(579.1502,67.46167)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02327,7.51);(161.02614,1.2);(287.04791,4.5);(288.04868,1.8);(289.06845,20.82);(290.06467,2.3);(299.0549,1.5);(304.98474,1.0);(330.06448,1.6);(407.08414,10.01);(408.08142,4.3);(423.07935,1.6);(425.08676,42.04);(426.08746,7.61);(428.09714,1.0);(451.10388,12.51);(559.11658,1.8);(560.12323,1.5);(561.13165,2.3);(575.10986,2.1);(576.11255,3.8);(577.13123,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.02724,5.01);(118.32349,2.2);(123.04828,3.4);(125.02402,100.0);(126.03351,5.31);(127.02477,2.3);(133.03065,3.6);(133.68933,4.2);(137.02144,17.42);(138.01779,3.8);(149.02371,7.01);(151.04181,7.61);(154.69031,2.3);(161.02245,31.73);(162.02853,6.71);(163.04628,3.1);(165.01828,4.0);(167.03107,2.2);(175.04044,4.7);(177.0576,2.8);(178.02744,5.31);(179.03287,8.91);(180.03896,5.71);(187.03976,11.71);(188.04318,10.71);(191.02969,2.5);(194.05836,2.2);(201.06017,2.4);(203.06764,19.22);(204.06975,5.61);(205.05023,20.32);(206.05133,6.81);(212.92644,3.1);(214.05777,2.2);(215.04045,3.3);(217.08534,6.81);(221.07607,2.7);(222.07681,3.9);(229.0515,6.91);(237.05763,2.8);(241.0527,2.3);(243.06224,2.7);(245.08241,25.53);(246.08833,3.1);(247.06233,5.51);(256.03455,8.31);(257.04263,4.9);(259.73886,2.8);(269.04788,3.8);(271.05618,3.3);(273.03979,6.71);(275.05234,2.2);(281.05408,5.71);(282.02292,2.6);(283.02347,8.81);(284.02621,2.7);(285.04044,5.21);(287.03592,2.4);(289.06976,66.47);(290.08395,8.41);(296.10492,4.3);(299.06577,4.7);(300.05487,2.6);(301.47226,5.51);(310.04282,2.7);(313.0257,2.7);(337.10733,2.2);(339.07388,7.61);(340.08307,3.3);(341.06097,3.8);(343.10986,2.2);(347.07001,4.7);(357.10269,2.5);(381.09375,2.3);(389.06024,3.9);(397.09042,2.5);(407.0802,55.16);(408.0816,21.72);(409.09293,6.61);(422.11496,2.4);(423.11606,2.3);(425.0816,2.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03896,5.21);(96.04825,5.21);(103.04814,9.11);(109.02571,10.11);(120.01481,5.81);(121.03256,6.01);(123.04013,13.21);(125.02328,100.0);(127.02821,4.7);(131.04771,6.01);(133.02133,11.51);(136.05009,4.3);(137.02153,24.32);(138.0369,4.9);(145.02397,4.7);(149.02931,6.81);(150.03265,5.61);(151.03796,32.23);(152.04262,6.01);(159.04254,9.11);(160.05185,14.61);(161.02834,15.12);(163.04182,8.01);(164.00868,14.81);(173.02477,5.61);(174.03098,5.81);(175.04201,15.92);(177.02075,11.11);(178.01758,6.81);(179.03648,7.01);(185.06015,7.01);(187.04333,8.91);(188.03999,3.7);(190.03075,6.01);(192.03371,4.1);(199.0443,4.3);(200.00375,7.21);(202.06311,10.71);(203.04582,6.21);(205.04262,4.3);(211.03259,4.9);(213.05084,9.11);(215.04211,7.01);(217.04884,4.5);(221.07335,7.81);(223.03064,4.1);(227.03256,11.31);(228.04784,6.21);(245.08305,4.9);(246.07481,4.7);(247.09117,4.5);(252.39899,3.7);(253.05777,7.01);(255.02957,29.33);(256.03494,17.52);(257.04691,4.1);(258.03378,3.7);(269.02448,7.41);(281.04404,4.3);(293.07117,5.41);(297.07343,4.3);(317.03427,8.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(71.0509,4.1);(81.02955,4.4);(83.0105,3.5);(93.03585,4.8);(97.02739,3.2);(105.03706,4.4);(107.05224,4.0);(109.02576,17.02);(110.02834,5.11);(117.03118,3.8);(121.02881,11.11);(122.03809,4.9);(123.04697,23.32);(125.02401,100.0);(126.02155,6.51);(127.02361,3.3);(131.04636,3.0);(133.02803,4.4);(135.03723,3.3);(137.02135,7.61);(138.02113,3.7);(139.03284,5.61);(141.90742,2.9);(143.0515,11.71);(145.02518,5.11);(146.04694,3.5);(149.02702,8.71);(150.03575,3.2);(151.04031,23.82);(159.04088,4.0);(161.02345,31.03);(162.02931,13.01);(162.99597,3.2);(164.01006,20.02);(165.05515,10.51);(172.04105,4.9);(174.06972,4.9);(175.04033,10.51);(176.05353,4.6);(177.01648,15.12);(178.02115,3.5);(184.05646,5.21);(185.05568,3.8);(187.03847,10.61);(188.04082,9.51);(189.0602,5.91);(192.69876,6.21);(203.07037,28.73);(205.04337,5.21);(213.05879,6.31);(214.05963,7.01);(217.05281,3.2);(226.02972,4.3);(227.02855,2.9);(229.05585,6.31);(231.01483,2.9);(233.03955,4.0);(238.05084,4.8);(239.02831,4.3);(243.03426,11.31);(251.91106,2.9);(252.50581,4.6);(253.83716,3.8);(255.03136,16.72);(256.04355,10.31);(257.03986,10.01);(262.06616,5.21);(263.92508,3.2);(267.10056,4.1);(269.03714,4.1);(281.04529,7.61);(294.02145,4.0);(303.06525,2.9);(343.06247,4.0);(349.06561,4.0);(455.09073,3.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.51035,2.3);(57.0327,5.91);(109.02698,1.4);(125.02386,47.35);(126.02857,3.7);(127.02892,1.4);(137.02219,10.21);(138.03128,2.7);(145.03032,1.8);(149.01408,2.1);(151.03633,3.5);(155.10585,1.8);(160.05022,2.7);(161.02538,23.92);(162.02676,9.01);(163.03535,6.21);(167.036,2.7);(175.04117,3.5);(177.05125,2.1);(179.03108,6.71);(184.35146,1.9);(188.04793,6.31);(200.05151,1.7);(202.03236,2.0);(203.07114,6.31);(204.07654,1.6);(205.00839,3.4);(208.03755,1.6);(213.05452,1.9);(215.04454,1.8);(221.08475,1.5);(227.02931,1.8);(229.05052,3.6);(231.02478,3.4);(237.05759,1.6);(238.0733,1.6);(243.06821,2.8);(245.04858,5.71);(247.07632,1.9);(251.10545,1.4);(253.04701,2.8);(255.02415,2.0);(256.0383,2.0);(257.02692,1.9);(269.04868,1.8);(271.0578,1.6);(273.03339,2.3);(274.0524,2.0);(280.31592,2.3);(281.04456,1.6);(283.02258,1.6);(284.02805,1.6);(285.0332,1.6);(287.05667,16.82);(288.05762,6.11);(289.06976,100.0);(290.0813,4.0);(291.08127,1.4);(293.03531,1.6);(297.03372,3.6);(299.05298,11.01);(300.0585,2.2);(311.04633,2.0);(327.04788,2.7);(328.06665,1.6);(331.06079,1.5);(339.08536,6.71);(340.08105,2.6);(369.10297,1.7);(379.10492,2.7);(381.10345,2.6);(394.09372,2.3);(407.07684,71.37);(408.0798,18.32);(409.0777,8.41);(411.97992,1.6);(425.08459,45.35);(426.08606,7.71);(432.08026,1.9);(437.07822,1.5);(447.06989,1.6);(449.08975,1.6);(451.09705,17.12);(452.11856,2.0);(453.11475,1.8);(468.09637,1.8);(489.15891,2.7);(508.77435,1.4);(513.11688,1.4);(533.18097,1.4);(559.11987,2.0);(575.11816,3.1);(576.1311,3.1);(577.13147,59.36)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.03297,1.5);(97.02778,1.4);(106.76736,1.4);(109.02824,3.5);(123.04255,2.1);(125.02336,43.04);(135.04686,1.9);(137.02126,10.61);(148.97736,1.5);(150.02905,1.7);(151.03951,5.81);(161.0269,12.51);(162.06319,1.9);(164.00626,1.5);(165.02245,1.4);(173.02356,2.6);(174.03754,1.4);(175.04471,4.4);(177.01363,2.3);(178.02507,3.9);(179.04265,4.2);(180.04628,2.7);(181.06047,2.0);(187.0464,4.4);(188.04057,1.5);(189.01843,1.6);(190.05884,2.0);(198.07108,2.1);(201.02014,2.1);(202.01544,1.4);(203.06987,7.91);(204.03491,2.2);(205.05222,12.11);(206.0141,2.2);(213.01695,1.6);(215.62561,1.4);(217.04228,1.7);(221.08157,2.0);(229.04819,3.5);(231.02611,1.7);(239.05594,1.5);(240.43234,1.5);(242.06303,1.5);(243.06335,1.7);(244.06702,1.5);(245.04279,13.21);(246.08916,7.41);(247.05295,6.81);(253.0583,4.0);(254.09753,1.6);(256.03049,4.4);(257.03232,2.1);(258.04709,1.5);(269.04556,9.21);(270.04517,2.9);(271.06537,1.4);(273.03217,7.71);(280.0358,1.7);(281.03806,5.91);(285.03561,1.4);(286.04541,3.2);(287.0629,1.6);(288.06418,1.4);(289.07278,97.1);(290.06854,4.9);(297.07922,4.4);(298.05682,1.7);(299.05054,13.41);(300.06104,4.8);(301.07104,1.7);(307.06525,1.7);(313.02872,1.5);(321.07416,1.9);(328.10245,1.4);(330.06406,2.0);(331.08435,4.3);(335.94025,1.6);(339.08524,7.01);(341.06537,1.5);(342.05676,2.0);(343.06558,2.0);(363.09851,2.2);(364.07742,1.9);(382.10864,1.7);(383.10306,1.4);(389.06058,1.4);(395.65268,2.6);(407.07501,100.0);(408.08105,19.82);(409.08093,9.51);(410.07864,1.7);(423.07574,2.1);(424.05872,2.1);(425.08875,38.64);(426.08228,7.01);(427.0976,3.2);(451.10367,13.71);(452.11453,7.81);(453.10782,2.2);(467.09317,1.4);(502.77963,1.7);(533.14709,1.5);(559.11554,2.9);(576.13049,7.11);(577.13263,58.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02203,7.11);(161.02417,1.1);(246.04691,1.1);(273.04358,1.1);(287.05417,5.81);(289.07077,10.81);(290.07275,4.9);(299.05457,4.4);(300.05997,1.3);(381.09351,1.4);(407.07568,16.42);(408.08191,5.11);(409.08344,1.0);(425.08691,33.93);(426.09286,8.61);(451.10986,11.51);(452.10004,1.3);(467.09946,1.2);(559.13379,2.5);(577.13348,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.02998,6.11);(125.02291,24.52);(161.01903,7.31);(177.0248,5.81);(187.04532,5.21);(203.06935,12.21);(205.01706,7.01);(206.21634,5.21);(207.02141,5.21);(227.06721,5.21);(243.01672,5.51);(245.08339,16.32);(269.03842,5.81);(271.04758,5.81);(273.04016,8.41);(281.04324,5.21);(289.07217,34.13);(297.04568,5.51);(347.05963,5.21);(407.07642,56.86);(408.07391,6.11);(425.08517,11.91);(451.10394,5.81);(452.11603,6.11);(577.1366,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(123.0371,9.5);(124.048,4.0);(127.04006,100.0);(135.04927,13.0);(137.01765,3.8);(139.03873,35.4);(140.0576,6.2);(148.04947,3.5);(151.03915,3.7);(152.57437,2.7);(163.03868,26.0);(165.05643,5.2);(166.79964,3.3);(177.04715,5.2);(187.0351,4.4);(191.0394,6.3);(201.05569,8.3);(202.95972,6.8);(205.04927,9.0);(206.0468,3.3);(215.0683,4.1);(227.04227,6.0);(229.05629,6.3);(233.0471,8.1);(233.9512,4.6);(243.0759,8.7);(245.05731,4.8);(247.04843,9.5);(248.07448,4.6);(250.08247,4.4);(255.04683,5.4);(257.04752,14.8);(259.05798,18.6);(260.03629,4.6);(269.04788,4.1);(271.05655,22.7);(272.07004,6.3);(275.05798,28.1);(276.06021,9.0);(277.05661,3.8);(283.05942,14.9);(285.07922,3.7);(287.06601,12.4);(288.04932,4.1);(289.07419,10.5);(291.07721,2.9);(299.04523,3.3);(302.07605,12.2);(311.0676,4.0);(312.06128,5.1);(393.08817,5.7);(409.09238,20.8);(410.11072,4.3);(411.0849,4.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(247.06116,2.3);(289.07565,4.2);(291.07825,7.1);(301.0661,1.3);(347.79483,1.1);(359.29437,1.1);(409.10153,5.9);(427.10156,11.7);(428.09076,1.4);(429.11133,1.2);(453.10849,1.6);(579.14911,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.03696,6.5);(106.03804,5.4);(123.04737,28.0);(127.03996,100.0);(133.21939,5.7);(135.04469,30.9);(136.04907,8.2);(137.0275,7.6);(139.03671,53.5);(140.04185,14.2);(149.02513,23.5);(150.04399,6.2);(151.0428,13.9);(155.06839,8.5);(158.30441,5.7);(160.05525,5.1);(161.05969,26.1);(163.03812,59.8);(165.04654,9.1);(169.11963,8.5);(172.14813,6.2);(173.05685,6.8);(175.03014,15.3);(176.04312,10.8);(177.05798,5.9);(179.07877,6.2);(185.05956,7.6);(187.05157,5.4);(188.05487,9.9);(191.0296,13.9);(195.04391,6.8);(196.04195,6.5);(199.07091,5.7);(203.06792,9.3);(204.02777,12.2);(211.03253,7.6);(213.05356,8.8);(215.02927,8.2);(229.04723,19.8);(230.04858,10.8);(233.0347,6.5);(245.00104,9.6);(247.0659,9.6);(255.06273,5.4);(257.04495,22.1);(258.04584,19.5);(259.04791,10.8);(265.05209,8.5);(271.06451,5.7);(277.04984,7.6);(283.05759,11.9);(287.04776,6.8);(297.08951,9.1);(324.08652,7.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(247.05577,1.3);(289.06308,2.7);(291.08383,8.3);(301.06567,1.6);(409.09076,3.5);(427.10443,6.4);(428.10739,3.1);(578.12518,1.8);(579.15308,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(79.05302,2.1);(81.03294,3.1);(83.01204,4.3);(89.03433,4.8);(93.0291,1.6);(95.04605,2.3);(97.02708,3.6);(99.04543,2.2);(105.03705,3.5);(107.04921,2.0);(108.02227,1.9);(109.0271,27.53);(110.03667,2.7);(112.46014,1.7);(117.03665,1.9);(121.02564,5.71);(122.04051,5.51);(123.04288,35.64);(125.02339,100.0);(126.02674,3.2);(131.0528,2.5);(133.0238,6.01);(135.00551,3.4);(136.04509,2.1);(137.02594,20.42);(138.02325,2.3);(139.03836,3.1);(143.04675,2.7);(145.06528,6.31);(147.04723,4.1);(148.02003,1.6);(149.06125,5.21);(150.02934,8.51);(151.04163,27.63);(152.03529,2.6);(153.05742,2.2);(155.05339,1.8);(158.03186,1.4);(159.04675,20.12);(160.05165,2.1);(161.01964,34.23);(162.03122,22.52);(163.04117,12.01);(164.00891,4.3);(165.01311,3.1);(166.02245,6.71);(167.0399,1.6);(173.03038,2.2);(174.0722,3.3);(175.03993,24.52);(176.03642,3.8);(177.0152,8.51);(178.32248,3.1);(183.05051,2.7);(186.06096,2.3);(187.03624,7.61);(188.04514,16.82);(189.0444,2.9);(191.02881,3.1);(191.82964,1.4);(193.48918,1.5);(194.04315,1.4);(199.0446,3.7);(200.01961,2.7);(201.05469,3.9);(202.05446,4.3);(203.07242,16.42);(204.07686,5.91);(205.05975,6.51);(207.04457,3.0);(210.03494,3.8);(211.03963,3.6);(212.04662,5.11);(213.05122,8.01);(214.02904,7.61);(216.02754,1.6);(217.04883,5.61);(221.08875,4.5);(222.06985,5.81);(223.78062,2.8);(225.09859,2.9);(227.07222,4.8);(228.04868,4.9);(229.04976,3.2);(230.05589,6.01);(231.03117,5.11);(232.0351,1.9);(239.03868,1.6);(242.03046,1.4);(243.03131,3.2);(245.08261,2.7);(246.05704,2.8);(247.06425,3.5);(248.07387,3.1);(250.05508,1.5);(253.04843,3.4);(255.03023,22.52);(256.02719,7.31);(257.04352,7.61);(259.04367,3.5);(265.04349,1.6);(267.05795,1.9);(269.04489,5.11);(270.04306,1.4);(271.06546,1.4);(275.06717,1.7);(281.04462,5.71);(282.04764,1.8);(286.04919,3.3);(287.0697,3.5);(289.07468,1.6);(340.08813,3.4);(362.05969,2.3);(364.08527,1.5);(373.06998,1.9);(425.10498,1.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(109.03011,5.56);(125.02433,51.46);(126.02763,5.85);(150.02773,5.56);(151.04164,5.85);(161.01791,7.31);(163.03249,5.26);(171.92926,5.26);(175.03189,5.26);(179.03198,7.02);(187.04572,7.02);(193.05487,7.02);(220.83536,6.14);(227.07077,5.85);(234.57112,5.26);(243.03305,9.06);(245.07912,16.37);(255.02786,5.26);(269.07477,5.56);(273.0575,5.56);(274.04083,5.26);(285.03708,10.82);(287.05597,5.85);(289.07248,46.49);(291.0773,6.73);(299.05246,5.85);(322.07404,6.14);(343.26138,5.26);(381.08664,5.56);(407.07748,61.11);(410.09637,9.65);(425.07678,11.7);(426.09277,5.85);(451.08963,5.26);(559.12366,6.43);(577.13422,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(113.01699,5.5);(123.04762,20.4);(127.03752,100.0);(128.62956,5.5);(135.03706,16.9);(139.03999,19.1);(151.03964,4.7);(163.04822,24.9);(167.0405,8.6);(177.0482,5.0);(181.0381,10.2);(182.06096,7.2);(194.0695,6.1);(203.06099,5.5);(206.06819,5.2);(229.0636,15.5);(233.04265,9.4);(234.03856,6.9);(243.05241,5.0);(244.06865,4.7);(245.04996,19.3);(247.05646,15.7);(249.09145,8.6);(257.04172,17.4);(259.07452,5.2);(261.07791,10.2);(271.04526,18.0);(272.07504,13.5);(275.0405,32.9);(278.07745,5.0);(283.02393,7.7);(284.05289,29.8);(285.0751,5.0);(287.05267,38.4);(288.04871,27.3);(289.07593,11.6);(291.08087,14.6);(299.03809,7.5);(301.05856,7.5);(302.08163,5.8);(303.082,5.8);(325.08029,6.6);(409.08987,13.3);(411.11487,9.7);(427.11795,5.8);(428.04349,8.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(57.02998,6.12);(125.02291,24.49);(161.01903,7.29);(177.0248,5.83);(187.04532,5.25);(203.06935,12.24);(205.01706,7.0);(206.21634,5.25);(207.02141,5.25);(227.06721,5.25);(243.01672,5.54);(245.08339,16.33);(269.03842,5.83);(271.04758,5.83);(273.04016,8.45);(281.04324,5.25);(289.07217,34.11);(297.04568,5.54);(347.05963,5.25);(407.07642,56.85);(408.07391,6.12);(425.08517,11.95);(451.10394,5.83);(452.11603,6.12);(577.1366,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.024,19.62);(126.0281,1.7);(137.0241,2.7);(161.024,7.61);(229.0489,1.1);(243.0306,2.1);(245.081,8.51);(246.0861,1.3);(255.0293,1.9);(256.0351,1.1);(257.0436,1.0);(269.0445,1.6);(273.04,5.21);(274.0436,1.1);(281.0446,1.5);(283.0234,1.3);(284.0314,1.0);(285.0401,11.51);(286.0444,4.5);(287.0549,11.31);(288.0595,2.3);(289.0723,100.0);(290.076,15.52);(291.0803,1.2);(297.039,1.4);(299.0549,4.6);(300.0605,1.2);(313.0337,1.1);(327.0513,1.7);(328.0577,1.7);(329.0663,3.3);(339.087,4.6);(340.0899,1.0);(341.0661,1.0);(381.0993,4.5);(382.1016,1.3);(405.0613,1.3);(407.0779,63.86);(408.0823,16.82);(409.0856,2.2);(423.0711,3.4);(424.0768,1.8);(425.0874,11.91);(426.0915,3.4);(449.0885,4.7);(450.0931,2.0);(451.1019,7.81);(452.1084,2.0);(453.0786,1.2);(471.1071,1.1);(539.0984,3.1);(540.1022,1.5);(556.0961,1.4);(557.1033,1.1);(575.1172,1.7);(576.1218,1.0);(577.1358,2.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.0241,16.72);(126.0283,1.0);(161.0248,3.7);(243.0292,1.2);(245.0448,6.91);(246.0495,1.1);(269.0471,1.1);(273.04,4.3);(285.0402,13.01);(286.0453,4.8);(287.0557,31.13);(288.0601,5.91);(289.0721,99.2);(290.0769,16.02);(291.0797,1.0);(297.0398,1.5);(299.0559,9.81);(300.0602,1.9);(327.0503,1.2);(328.0547,1.3);(329.0658,3.5);(331.0813,1.9);(339.0869,1.5);(381.0967,3.2);(382.1022,1.0);(405.0591,1.3);(407.0778,73.37);(408.0818,20.22);(409.085,2.9);(410.0972,1.0);(423.0715,13.91);(424.077,6.91);(425.0886,96.5);(426.093,24.62);(427.0963,3.1);(447.0705,1.8);(448.0745,1.2);(449.0875,11.61);(450.091,4.8);(451.1039,38.14);(452.1078,9.11);(453.0822,3.0);(467.1002,1.3);(513.1176,1.1);(533.1456,1.8);(539.0973,4.6);(540.1039,2.2);(556.0959,3.5);(557.1063,3.7);(558.1093,1.7);(559.1238,5.41);(560.1277,1.3);(574.1084,4.3);(575.1205,29.53);(576.1237,18.82);(577.136,100.0);(578.1411,32.23);(579.1429,5.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(75.95211,1.9);(109.02543,6.81);(110.03278,2.5);(121.02882,5.21);(122.04243,3.0);(123.04289,5.01);(125.02293,100.0);(126.0282,4.3);(133.02544,2.2);(137.02008,17.42);(138.02347,3.3);(147.10019,3.3);(151.03519,5.21);(161.02135,44.14);(162.03545,4.9);(163.03723,5.31);(164.00362,5.71);(165.02399,3.6);(175.03841,9.31);(176.04703,2.7);(177.01923,11.31);(178.02042,2.0);(179.04158,4.1);(180.04297,1.9);(187.03549,2.3);(188.04126,6.01);(189.04688,2.1);(191.02968,1.8);(199.04115,2.3);(203.06929,4.6);(204.07903,6.11);(205.04587,24.62);(206.04282,2.9);(207.02872,2.0);(210.06392,2.1);(211.03874,2.1);(212.09998,2.9);(219.02104,2.5);(220.07545,2.5);(221.09056,2.1);(225.41501,1.8);(226.02386,3.6);(227.07338,2.3);(229.0455,3.0);(230.02704,2.3);(231.02817,1.8);(239.06767,2.2);(241.05479,1.9);(243.02594,6.51);(245.0804,43.34);(246.08714,5.11);(247.06221,4.6);(248.02443,2.1);(255.03107,11.91);(256.03296,4.2);(257.0791,3.9);(258.05206,2.7);(261.04568,2.5);(262.04297,2.1);(273.04831,2.6);(274.03113,2.0);(275.06253,3.5);(280.0741,2.0);(281.04175,13.61);(282.04062,6.31);(283.02524,7.11);(284.0726,8.01);(285.02713,2.1);(286.05038,1.8);(289.0723,53.95);(290.06879,6.11);(291.07193,4.2);(293.07278,2.0);(297.078,4.3);(298.06244,2.5);(299.05396,2.6);(300.05676,2.6);(313.10947,1.9);(315.08508,1.8);(320.00784,3.2);(321.12479,2.0);(323.05646,1.9);(328.09995,2.5);(339.08655,13.31);(341.07065,3.5);(342.09415,2.2);(346.26065,2.0);(363.10382,2.1);(364.11017,3.0);(381.08261,1.8);(393.09552,2.7);(407.07709,65.97);(408.0784,26.33);(409.07404,1.9);(410.08548,2.2);(431.13205,2.4);(449.09543,2.7);(458.75278,2.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(98.02945,2.0);(109.02999,2.4);(121.02608,2.0);(125.02153,59.16);(129.26637,2.0);(133.03482,2.5);(137.02217,6.01);(139.07892,2.5);(143.04265,1.8);(145.03075,2.0);(146.03384,2.6);(149.02202,3.3);(150.02638,2.0);(152.03499,2.0);(161.02097,10.91);(162.06987,5.01);(163.03844,4.1);(164.00471,2.8);(165.02628,2.1);(166.02676,3.4);(168.03894,2.4);(173.05927,3.4);(174.02586,2.1);(175.03592,12.91);(176.05005,2.1);(177.01981,3.9);(178.21735,2.2);(179.0341,7.11);(180.03397,4.4);(187.03845,3.8);(189.01617,2.1);(202.06749,3.0);(203.07259,6.31);(203.87303,3.9);(205.01939,2.5);(206.04619,2.0);(211.07785,1.9);(212.05005,2.0);(219.04918,2.3);(227.06442,2.6);(229.03969,2.2);(230.06033,5.71);(240.07983,2.4);(243.02617,4.7);(245.08147,24.52);(246.08041,4.6);(247.08212,2.0);(255.01872,3.1);(256.03903,15.62);(258.43854,2.1);(269.05502,2.6);(273.04379,5.31);(277.88855,2.4);(279.02484,2.5);(281.04889,5.61);(283.01379,2.8);(284.03906,2.5);(285.03687,5.91);(287.04788,4.4);(288.05783,2.0);(289.07083,100.0);(290.05994,2.6);(291.07446,2.0);(297.04395,2.4);(298.03696,2.0);(299.0578,11.41);(325.073,1.8);(339.08221,9.31);(341.05948,2.4);(407.07715,64.36);(408.07394,14.71);(411.10519,2.0);(417.00668,2.4);(418.06476,2.7);(425.08499,37.74);(427.08676,1.8);(433.08789,3.4);(434.08734,2.1);(451.09418,10.01);(452.08496,4.7);(453.10791,2.1);(454.08722,1.8);(473.12244,1.9);(559.11218,2.0);(576.10028,1.8);(577.13409,75.78)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.02406,4.1);(161.0166,1.3);(179.0289,1.0);(245.03983,3.2);(287.05066,7.61);(289.07111,27.83);(299.05603,4.5);(407.07578,16.62);(408.07907,3.1);(425.08456,51.75);(426.09036,13.91);(427.09885,1.5);(449.0939,1.0);(451.09616,7.81);(480.39017,1.0);(560.13135,2.0);(576.11627,1.3);(577.13391,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.0256,5.31);(117.31652,1.1);(121.02834,3.1);(123.04361,2.6);(124.05074,1.8);(125.02216,73.87);(126.02531,8.61);(137.02428,26.63);(143.05154,1.2);(149.01898,1.5);(150.03116,2.3);(151.03423,4.7);(161.02451,35.84);(162.02736,4.8);(163.03329,1.1);(165.0162,1.8);(167.03867,1.4);(173.05577,2.2);(175.03577,4.4);(177.01567,6.01);(179.02863,11.51);(187.03545,2.5);(188.04214,3.3);(189.04684,1.3);(191.03468,1.5);(199.04533,1.5);(201.05309,3.3);(203.07281,15.42);(204.00159,2.0);(205.0484,7.11);(206.05438,1.5);(212.04294,1.8);(213.05072,1.5);(214.01877,1.3);(215.03239,3.4);(217.0546,4.2);(218.02895,2.3);(219.03082,1.5);(221.07634,1.5);(225.05225,1.1);(227.06537,3.2);(228.03427,1.3);(229.05269,5.11);(231.01961,1.8);(242.01271,1.2);(243.0717,1.8);(244.06027,1.6);(245.07919,32.53);(246.07788,2.8);(247.05327,1.6);(248.2377,1.2);(250.08844,2.2);(253.05049,1.1);(254.05424,1.3);(255.02934,7.91);(256.03259,2.6);(257.04541,2.0);(259.07117,1.3);(260.07065,1.2);(261.03979,1.4);(269.01688,1.5);(270.04175,3.1);(271.05557,1.5);(273.03464,8.71);(281.04907,3.6);(285.03601,10.71);(286.04187,1.7);(287.04556,3.6);(289.06992,100.0);(290.07172,12.31);(291.07565,1.4);(297.07993,4.6);(298.07843,1.3);(299.04764,1.6);(301.07004,1.4);(302.0726,3.5);(311.05563,2.5);(327.09302,1.8);(330.06522,2.0);(339.08209,4.0);(340.09549,1.3);(357.09445,1.3);(363.09204,1.3);(375.08606,1.2);(379.93292,1.5);(381.0921,1.2);(389.07504,1.2);(393.09271,1.2);(407.07797,54.65);(408.07812,13.41);(409.09793,1.1);(419.08209,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(247.06116,2.3);(249.06577,1.0);(289.07565,4.2);(291.07825,7.11);(301.0661,1.3);(347.79483,1.1);(359.29437,1.1);(409.10153,5.91);(411.103,1.0);(427.10156,11.71);(428.09076,1.4);(429.11133,1.2);(435.1051,1.0);(453.10849,1.6);(579.14911,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.0286,4.0);(125.0241,45.25);(126.028,3.7);(137.0242,9.11);(151.0397,4.5);(161.0244,16.72);(165.0188,5.01);(175.04,4.8);(177.0179,4.6);(179.0341,3.2);(203.07,4.2);(205.0493,4.5);(229.0495,5.11);(243.0287,7.61);(245.0815,34.43);(246.0854,5.61);(247.0592,3.1);(255.0287,9.41);(256.0368,6.91);(257.0451,4.8);(269.0448,3.5);(273.0397,8.11);(281.0456,5.11);(283.0247,3.7);(284.0315,3.0);(285.0393,21.52);(286.0452,6.21);(287.0539,6.01);(289.0718,100.0);(290.0758,15.52);(297.0398,4.2);(299.0552,3.2);(329.0653,3.8);(339.0875,14.01);(340.0877,3.1);(381.0975,4.1);(407.0781,69.27);(408.0817,17.42)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.0548,2.4);(289.0711,3.1);(407.077,2.0);(423.0726,3.4);(424.0759,1.7);(425.0879,12.01);(426.0923,3.2);(451.104,1.4);(574.1086,4.0);(575.1201,22.72);(576.1251,13.51);(577.1372,100.0);(578.1412,31.83);(579.1445,4.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.0296,17.22);(121.0289,6.71);(122.0368,3.8);(123.0443,14.51);(125.0242,100.0);(126.0286,6.91);(137.0236,30.83);(138.0288,3.1);(139.0377,4.1);(147.0448,3.1);(149.0241,11.41);(150.03,3.0);(151.0389,25.63);(159.0452,3.6);(161.024,31.63);(162.0316,7.81);(163.0026,8.91);(164.0109,10.21);(165.0181,14.81);(167.0331,4.1);(175.0396,17.42);(177.0181,13.41);(179.034,9.31);(187.0397,9.81);(188.046,3.7);(189.0537,3.3);(202.0627,4.1);(203.0702,15.02);(205.0505,14.11);(215.0342,4.1);(217.0499,6.41);(221.082,9.11);(225.0543,4.0);(227.0692,8.31);(228.0412,5.91);(229.0499,14.51);(230.0568,7.31);(231.0285,6.91);(240.0406,3.1);(241.049,6.91);(243.0301,17.72);(244.0346,5.61);(245.0815,57.86);(246.0865,9.71);(247.0613,7.91);(255.0291,31.43);(256.0365,27.23);(257.0441,15.42);(258.0486,3.9);(259.0591,3.5);(269.044,9.01);(270.05,3.3);(271.0612,7.31);(273.0397,6.41);(281.0452,13.61);(282.051,3.2);(283.023,10.01);(284.0279,7.61);(285.0403,27.33);(286.0443,8.81);(287.0537,4.4);(289.0717,56.76);(290.078,7.21);(297.0393,7.91);(298.044,3.8);(299.0545,3.1);(307.0596,5.61);(315.0876,4.3);(321.0773,3.0);(339.0856,13.31);(340.0918,3.4);(363.0826,4.7);(389.0659,3.3);(407.0773,39.44);(408.0812,12.41);(471.1103,3.6)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(109.0289544,1.260279642);(111.0446045,1.029756512);(139.0395191,2.139840295);(165.0551691,0.7028748596);(183.0657338,1.327822022);(259.0606485,1.331331225);(271.0606485,0.7396302771);(275.0555631,0.8313614367);(289.0712131,2.794217621);(301.0712131,1.33857497);(405.0610424,1.315104899);(407.0766924,1.277326626);(407.0766924,3.119511169);(409.0923425,7.355233559);(411.1079926,2.241443154);(411.1079926,3.503907905);(413.1236426,1.495669355);(415.1392927,1.257378575);(421.055957,0.6851667431);(423.0716071,1.118525105);(425.0872571,0.6948728828);(425.0872571,3.262153898);(427.1029072,13.70962906);(429.1185573,0.8816948994);(431.1342073,0.6981121316);(453.1185573,0.837406183);(457.1134719,1.433817503);(549.1396866,0.6202098363);(561.1396866,11.86884346);(561.1396866,2.147004169);(579.1502513,26.98130002)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(109.0289544,1.625202749);(111.0446045,1.592692346);(123.0446045,2.697585087);(137.023869,1.622835676);(139.0395191,5.672778699);(151.0395191,2.590280134);(243.0657338,1.56619928);(257.0449984,2.699016086);(259.0606485,8.708363984);(275.0555631,1.781967973);(289.0712131,1.999819603);(301.0712131,1.874135888);(303.0504777,3.540399482);(303.0868632,1.593671056);(305.0661278,10.91001608);(397.0923425,2.00096432);(407.0766924,1.466309768);(409.0923425,3.496971656);(411.1079926,3.204343961);(425.0872571,2.152230528);(427.1029072,7.706867824);(437.0872571,2.223444943);(439.1029072,2.237961911);(439.1029072,1.871908509);(441.1185573,1.455679362);(455.0978218,2.559320048);(457.1134719,8.282351173);(469.1134719,1.570630036);(549.1396866,3.602367567);(561.1396866,3.652143183);(579.1502513,2.041541087)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(109.0289544,2.590422604);(123.0446045,9.690399306);(125.0602545,1.442516917);(137.023869,3.080150841);(137.0602545,1.829686275);(139.0395191,3.254331919);(147.0446045,1.254677862);(151.0395191,2.154673093);(229.0500838,1.755233596);(243.0657338,19.11585079);(245.0813839,3.317466047);(257.0449984,1.341712049);(259.0606485,9.409416066);(269.0449984,1.374167377);(275.0555631,1.353256867);(287.0555631,3.31910914);(289.0712131,4.554870325);(299.0555631,4.318362946);(301.0712131,3.621926328);(395.1130779,2.020386701);(409.0923425,1.287326432);(419.0766924,1.505824585);(439.1029072,1.831916209);(439.1029072,1.233769732);(441.1185573,1.699335818);(453.1185573,1.313174356);(491.0978218,1.306216796);(517.1134719,1.706665845);(519.1291219,1.696895015);(561.1396866,3.494580055);(561.1396866,2.125678107)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0289544,3.217526446);(125.023869,0.4191451347);(137.023869,1.064931362);(151.0395191,0.9249244305);(167.0344337,1.268488117);(181.0500838,0.8481354435);(245.0449984,0.2532332845);(271.0606485,0.2981532924);(287.0555631,0.801753826);(289.0712131,2.325217244);(331.0817778,0.2628520244);(395.0766924,1.036475684);(409.055957,0.3034361195);(409.0923425,1.178919436);(411.0716071,1.457380636);(413.0872571,0.3454545534);(423.0716071,0.6079369641);(425.0872571,5.740696427);(427.1029072,1.696630272);(439.1029072,1.091525882);(455.0978218,0.8019689086);(467.0978218,1.830294891);(467.0978218,0.3308947997);(469.1134719,1.483912173);(507.1291219,0.4495661064);(519.1291219,0.3261005044);(535.1240366,1.1112704);(545.1083865,0.2905365646);(547.1240366,1.819092169);(559.1240366,7.742425213);(577.1346012,58.67112169)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,4.397234726);(121.0289544,2.515544506);(125.023869,2.864922272);(133.0289544,1.421786096);(137.023869,7.419433102);(149.023869,1.836060079);(151.0395191,13.34349046);(163.0395191,2.609153724);(165.0551691,2.913350494);(167.0708192,2.057053669);(169.0864693,1.198259214);(245.0449984,1.608850885);(271.0606485,1.52579716);(287.0555631,1.798499215);(289.0712131,6.364069105);(303.0504777,1.763348569);(395.0766924,1.805136088);(411.0716071,1.360612089);(425.0872571,7.378042442);(439.1029072,1.592919319);(451.1029072,1.904385473);(453.0821717,0.9953189174);(455.0978218,5.218663738);(467.0978218,1.550269359);(469.1134719,2.122309629);(519.1291219,1.025320882);(533.1083865,1.052754807);(535.1240366,3.372244841);(547.1240366,1.109487271);(559.1240366,5.465867151);(577.1346012,8.409814718)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(83.01330434,1.292862779);(107.0133043,3.971568651);(109.0289544,8.725853279);(121.0289544,4.119434361);(125.023869,34.41441365);(129.0551691,1.675424669);(131.0708192,1.675424669);(137.023869,2.536065361);(149.023869,0.9992462556);(149.0602545,1.13028067);(151.0395191,5.456679532);(165.0551691,1.266296962);(179.0344337,2.822916739);(181.0500838,1.565635469);(243.0293483,0.9807888824);(271.0606485,2.624985203);(285.039913,3.383376089);(287.0555631,1.431453851);(287.0555631,0.9417575496);(289.0712131,3.372353883);(393.0610424,1.203997756);(395.0766924,1.819843275);(407.0403069,0.9943044089);(407.0766924,0.9826154422);(409.055957,1.360366892);(409.0923425,0.9952969711);(469.1134719,1.26476489);(507.1291219,0.9145211698);(533.1083865,1.320402767);(535.1240366,2.355468498);(559.1240366,2.401599427)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(289.07066,17.41);(289.07066,17.41);(289.07066,17.41);(289.07066,17.41);(289.07066,17.41);(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)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(121.02841,3.13);(123.04406,7.83);(133.02841,6.28);(135.04406,2.99);(135.04406,2.99);(151.03897,10.12);(153.05462,3.66);(153.05462,3.66);(179.03389,8.67);(181.04954,4.37);(289.07066,5.86);(289.07066,5.86);(289.07066,5.86);(289.07066,5.86);(289.07066,5.86);(291.08631,5.02);(291.08631,5.02);(291.08631,5.02);(291.08631,5.02);(291.08631,5.02);(291.08631,5.02);(295.11761,3.91);(295.11761,3.91);(295.11761,3.91);(295.11761,3.91);(413.08671,3.24);(427.10236,6.01);(427.10236,6.01);(427.10236,6.01);(427.10236,6.01);(427.10236,6.01);(429.11801,4.86);(429.11801,4.86);(429.11801,4.86);(429.11801,4.86);(451.10236,16.37);(451.10236,16.37);(451.10236,16.37);(451.10236,16.37);(453.11801,11.16);(453.11801,11.16);(453.11801,11.16);(457.11292,11.4);(457.11292,11.4);(457.11292,11.4);(457.11292,11.4);(457.11292,11.4);(457.11292,11.4);(457.11292,11.4);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(469.11292,18.69);(471.12857,5.27);(471.12857,5.27);(471.12857,5.27);(471.12857,5.27);(523.15987,6.11);(523.15987,6.11);(523.15987,6.11);(523.15987,6.11);(523.15987,6.11);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(551.15479,4.5);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(561.13914,17.9);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0);(579.1497,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(121.02841,19.79);(123.04406,100.0);(125.05971,68.76);(135.04406,45.71);(135.04406,45.71);(137.02332,11.56);(137.02332,11.56);(137.02332,11.56);(139.03897,21.72);(139.03897,21.72);(149.02332,12.77);(157.08592,9.34);(181.04954,16.38);(233.08084,15.32);(269.04445,28.03);(269.04445,28.03);(269.04445,28.03);(273.07575,9.03);(273.07575,9.03);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(287.05501,12.33);(293.10196,9.21);(293.10196,9.21);(293.10196,9.21);(295.11761,15.91);(295.11761,15.91);(295.11761,15.91);(295.11761,15.91);(301.07066,33.7);(301.07066,33.7);(303.08631,24.63);(303.08631,24.63);(303.08631,24.63);(303.08631,24.63);(303.08631,24.63);(303.08631,24.63);(303.08631,24.63);(411.10744,17.25);(411.10744,17.25);(411.10744,17.25);(411.10744,17.25);(413.08671,10.98);(413.12309,10.89);(413.12309,10.89);(423.07106,9.24);(423.07106,9.24);(425.08671,9.35);(425.08671,9.35);(425.08671,9.35);(427.10236,35.27);(427.10236,35.27);(427.10236,35.27);(427.10236,35.27);(427.10236,35.27);(429.11801,21.1);(429.11801,21.1);(429.11801,21.1);(429.11801,21.1);(503.09727,9.83);(503.09727,9.83);(521.14422,11.91);(521.14422,11.91);(521.14422,11.91);(521.14422,11.91);(523.15987,9.41);(523.15987,9.41);(523.15987,9.41);(523.15987,9.41);(523.15987,9.41);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(549.13914,9.67);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(551.15479,19.13);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73);(579.1497,28.73)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0);(577.13515,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(123.04515,7.4);(125.02442,4.45);(289.07176,8.55);(289.07176,8.55);(289.07176,8.55);(413.08781,5.18);(423.07216,4.68);(423.07216,4.68);(425.08781,23.92);(425.08781,23.92);(427.10346,18.84);(427.10346,18.84);(427.10346,18.84);(429.11911,6.88);(429.11911,6.88);(449.08781,9.79);(449.08781,9.79);(449.08781,9.79);(451.10346,42.63);(451.10346,42.63);(451.10346,42.63);(451.10346,42.63);(451.10346,42.63);(451.10346,42.63);(455.09837,12.24);(455.09837,12.24);(455.09837,12.24);(455.09837,12.24);(455.09837,12.24);(455.09837,12.24);(461.05142,6.12);(461.05142,6.12);(465.08272,7.74);(465.08272,7.74);(467.09837,20.0);(467.09837,20.0);(467.09837,20.0);(467.09837,20.0);(467.09837,20.0);(467.09837,20.0);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(469.11402,29.29);(531.12967,5.32);(531.12967,5.32);(531.12967,5.32);(531.12967,5.32);(531.12967,5.32);(531.12967,5.32);(531.12967,5.32);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(535.12459,6.96);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(549.14024,9.95);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(559.12459,41.12);(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	(41.00329,14.11);(51.02402,15.82);(93.03459,13.44);(121.0295,16.99);(123.04515,19.86);(125.02442,16.41);(285.04046,12.7);(289.07176,25.45);(289.07176,25.45);(289.07176,25.45);(301.07176,17.63);(409.09289,17.51);(409.09289,17.51);(413.08781,17.53);(425.08781,100.0);(425.08781,100.0);(427.10346,34.77);(427.10346,34.77);(427.10346,34.77);(429.11911,13.31);(429.11911,13.31);(451.10346,10.01);(451.10346,10.01);(451.10346,10.01);(451.10346,10.01);(451.10346,10.01);(451.10346,10.01);(489.08272,10.58);(493.11402,18.93);(493.11402,18.93);(495.12967,17.04);(495.12967,17.04);(503.13476,16.65);(503.13476,16.65);(507.12967,32.23);(507.12967,32.23);(507.12967,32.23);(517.11402,17.66);(517.11402,17.66);(519.12967,53.83);(519.12967,53.83);(519.12967,53.83);(519.12967,53.83);(519.12967,53.83);(519.12967,53.83);(519.12967,53.83);(521.14532,18.72);(521.14532,18.72);(521.14532,18.72);(521.14532,18.72);(521.14532,18.72);(521.14532,18.72);(531.12967,14.27);(531.12967,14.27);(531.12967,14.27);(531.12967,14.27);(531.12967,14.27);(531.12967,14.27);(531.12967,14.27);(533.10894,12.5);(533.10894,12.5);(533.10894,12.5);(533.10894,12.5);(533.10894,12.5);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(535.12459,25.81);(547.12459,9.9);(547.12459,9.9);(547.12459,9.9);(547.12459,9.9);(547.12459,9.9);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(549.14024,33.22);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(559.12459,30.2);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97);(577.13515,24.97)

Food Sources

Name	Group
Apple	Fruit, Pomes	Publications	Show
Apple cider	Beverages, Alcoholic	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show
Black tea	Teas and herbal teas	Publications	Show
Cocoa	Cocoa and cocoa products	Publications	Show
Peach	Fruit, Drupes	Publications	Show
Strawberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Procyanidin dimer B1