PhytoHub: Showing entry for Daidzein-4',7-diglucuronide

Daidzein-4',7-diglucuronide

Identification

PhytoHub ID

PHUB002130

Name

Daidzein-4',7-diglucuronide

Systematic Name

(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

606.489

Monoisotopic Mass

606.122084757

Chemical Formula

C₂₇H₂₆O₁₆

IUPAC Name

Not Available

InChI Key

NSJKNMPSMHSBQD-MWBUVXCNSA-N

InChI Identifier

InChI=1S/C27H26O16/c28-15-12-6-5-11(41-27-21(34)17(30)19(32)23(43-27)25(37)38)7-14(12)39-8-13(15)9-1-3-10(4-2-9)40-26-20(33)16(29)18(31)22(42-26)24(35)36/h1-8,16-23,26-27,29-34H,(H,35,36)(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

SMILES

[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.07e+00 g/l
LogS (ALOGPS): -2.75
LogP (ALOGPS): 0.21
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Daidzein	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.705383514);(59.01275342,0.7659022611);(73.04679982,1.802045336);(87.00766752,0.9447560925);(88.01549212,0.8243545243);(89.02331672,1.318124271);(89.04171392,1.016477227);(90.03114132,0.7283259659);(117.036628,1.384259265);(147.0287941,0.8330724891);(175.0421054,0.667275621);(177.0393574,1.373362134);(205.0526687,0.6862044705);(219.0683179,0.6713616329);(249.0788812,2.15550354);(430.0894352,1.781905805);(502.128959,1.046618128);(543.1316977,0.7033125798);(559.1266118,0.7405029533);(561.1238638,1.499116599);(573.142261,0.7534709355);(589.1371751,0.9833981657);(617.1320892,0.8666449847);(633.1633876,0.6697115813);(647.1426525,0.8026611319);(648.1504771,0.6899914427);(660.1504771,2.272866532);(661.1533969,0.902046306);(661.1583017,2.278020076);(662.1612228,0.9044333784);(663.1375666,1.344223302)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6766037977);(59.01275342,1.507933685);(73.04679982,1.508177269);(87.00766752,0.864716871);(88.01549212,0.7938932249);(89.02331672,1.276507409);(89.04171392,1.087808888);(90.03114132,0.8186061277);(131.0522772,0.9852484423);(132.0601018,0.8431143336);(147.0287941,0.7547193621);(161.0628405,1.133344775);(162.0706651,0.7267984664);(177.0393574,1.244193041);(249.0788812,1.952771551);(430.0894352,1.614311876);(471.0921739,0.6612169886);(501.1027372,0.9029029174);(502.128959,0.9481803516);(517.0976513,0.8342031554);(559.1266118,0.6708562867);(573.142261,0.6826045887);(589.1371751,0.7374007325);(603.1528243,1.13971605);(604.1606489,1.425586665);(633.1633876,1.219113842);(660.1504771,1.890003125);(661.1533969,0.7500969868);(661.1583017,1.99440156);(662.1612228,0.7918294312);(663.1375666,1.50780983)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7773298466);(59.01275342,0.9153681489);(60.02057802,0.7837518293);(73.04679982,1.407301294);(87.00766752,0.9212112939);(89.02331672,1.191126909);(90.03114132,0.7638528217);(103.0025816,1.020260148);(117.036628,0.7750324999);(131.0522772,1.637094481);(161.0628405,1.057539853);(177.0393574,1.16097392);(205.0526687,0.7566734906);(206.0604933,0.9526770285);(249.0788812,1.822158434);(430.0894352,1.506336979);(471.0921739,1.398579622);(472.0999985,0.8141234404);(487.087088,0.8990503252);(502.128959,0.8847603414);(572.1344364,0.7144859785);(573.142261,1.266099422);(574.1500856,1.147828655);(588.1293505,0.726572285);(589.1371751,1.166240143);(590.1449997,1.425898649);(603.1528243,0.7393910712);(633.1633876,1.132283555);(660.1504771,1.392416854);(661.1583017,1.683351845);(663.1375666,1.406958431)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9709645443);(73.04679982,1.633133447);(89.02331672,1.382269172);(89.04171392,0.9237796646);(90.03114132,0.8864296487);(131.0522772,1.78115178);(132.0601018,1.275593119);(147.0287941,0.8172497082);(161.0628405,1.227245163);(162.0706651,0.7870154979);(177.0393574,1.347277479);(249.0788812,2.321944893);(430.0894352,1.400439722);(441.0816106,0.7762587822);(502.128959,1.026739414);(543.1316977,1.242442939);(544.1395223,1.202299865);(559.1266118,1.053735821);(560.1344364,0.848838725);(572.1344364,0.9443687495);(573.142261,1.478320099);(574.1500856,1.070650637);(589.1371751,1.545496663);(590.1449997,1.123045562);(603.1528243,0.8580424773);(633.1633876,1.31398312);(660.1504771,1.940069082);(661.1533969,0.7699669666);(661.1583017,2.046462234);(662.1612228,0.8124988763);(663.1375666,1.632735564)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.7053280529);(59.01275342,0.942472487);(60.02057802,0.653276063);(73.04679982,1.801903649);(87.00766752,0.9446818106);(88.01549212,0.824289709);(89.02331672,1.318020633);(89.04171392,1.016397306);(90.03114132,0.7282687008);(117.036628,1.384150427);(147.0287941,0.8330069884);(175.0421054,0.6672231561);(177.0393574,1.373254153);(205.0526687,0.6861505174);(219.0683179,0.6713088467);(249.0788812,2.155334063);(430.0894352,1.781765702);(502.128959,1.046535837);(543.1316977,0.7032572815);(559.1266118,0.7404447309);(561.1238638,1.49899873);(573.142261,0.7534116934);(589.1371751,0.9833208455);(617.1320892,0.8665768443);(633.1633876,0.6696589249);(647.1426525,0.8025980223);(660.1504771,2.272687827);(661.1533969,0.9019753822);(661.1583017,2.277840965);(662.1612228,0.9043622669);(663.1375666,1.344117612)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6774423984);(59.01275342,1.509802658);(73.04679982,1.510046544);(87.00766752,0.865788624);(88.01549212,0.7948771972);(89.02331672,1.278089546);(89.04171392,1.089157147);(90.03114132,0.8196207298);(131.0522772,0.9864695853);(132.0601018,0.8441593118);(147.0287941,0.7556547813);(161.0628405,1.134749472);(162.0706651,0.7276992796);(177.0393574,1.245735127);(249.0788812,1.955191868);(430.0894352,1.616312697);(471.0921739,0.6620365185);(501.1027372,0.9040219992);(502.128959,0.9493555514);(517.0976513,0.8352370889);(559.1266118,0.6716877637);(573.142261,0.6834506269);(589.1371751,0.7383146865);(603.1528243,1.141128645);(604.1606489,1.427353575);(633.1633876,1.220624844);(660.1504771,1.892345645);(661.1533969,0.7510266769);(661.1583017,1.996873474);(662.1612228,0.7928108455);(663.1375666,1.509678649)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7832210342);(59.01275342,0.9223054941);(60.02057802,0.7896916875);(73.04679982,1.417966877);(87.00766752,0.9281929228);(89.02331672,1.20015416);(90.03114132,0.7696418703);(103.0025816,1.027992443);(117.036628,0.7808016652);(131.0522772,1.649501609);(161.0628405,1.065554682);(177.0393574,1.16977265);(205.0526687,0.7624081289);(206.0604933,0.9598971284);(249.0788812,1.835968115);(430.0894352,1.517753129);(471.0921739,1.409179105);(472.0999985,0.8202934774);(487.087088,0.9058640018);(502.128959,0.8914657177);(572.1344364,0.7199008882);(573.142261,1.275694872);(574.1500856,1.15652776);(588.1293505,0.7320787938);(589.1371751,1.175078784);(590.1449997,1.436705176);(603.1528243,0.7449947303);(633.1633876,1.140864848);(660.1504771,1.402969631);(661.1583017,1.696109546);(663.1375666,1.417621416)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.644430962);(89.02331672,1.391831285);(89.04171392,0.9301700882);(90.03114132,0.8925616964);(131.0522772,1.79347324);(132.0601018,1.28441728);(147.0287941,0.8229031904);(161.0628405,1.235734868);(162.0706651,0.7924598291);(177.0393574,1.356597531);(249.0788812,2.338007394);(430.0894352,1.410127533);(441.0816106,0.7816287018);(502.128959,1.033842082);(543.1316977,1.251037777);(544.1395223,1.210617005);(559.1266118,1.061025242);(560.1344364,0.8547107303);(572.1344364,0.9509016021);(573.142261,1.488546663);(574.1500856,1.078057069);(588.1293505,0.763020682);(589.1371751,1.556187933);(590.1449997,1.130814446);(603.1528243,0.8639781514);(633.1633876,1.323072852);(660.1504771,1.953489884);(661.1533969,0.7752933613);(661.1583017,2.06061903);(662.1612228,0.8181194937);(663.1375666,1.644030327)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.210429592);(73.04679982,2.114014089);(89.02331672,1.546316968);(89.04171392,1.192449011);(90.03114132,0.8544132172);(117.036628,1.623901203);(205.0526687,0.8049996799);(249.0788812,2.528662716);(499.1054852,1.066594321);(500.1133098,0.8309891828);(501.1211344,1.161053986);(502.128959,3.083969765);(503.1317726,1.008266611);(503.1367836,0.8945810898);(543.1316977,0.9304689338);(559.1266118,1.201783647);(560.1344364,0.9493927772);(573.142261,1.050132587);(589.1371751,1.171365735);(590.1449997,0.9292045495);(603.1528243,0.9777277414);(633.1633876,3.14294475);(634.1662948,1.211470868);(689.171613,1.01978908);(719.1821763,1.00334192);(732.1900009,2.305208932);(733.1926075,1.111784449);(733.1978255,2.212102883);(734.2004332,1.067211987);(735.1770904,2.801715645);(736.1796793,1.32051368)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.002643952);(73.04679982,1.751116673);(89.02331672,1.280871986);(89.04171392,0.9877499662);(117.036628,1.3451379);(131.0522772,1.342816025);(132.0601018,1.148650547);(159.0471913,0.9499501795);(160.0550159,1.037739078);(161.0628405,1.45639085);(162.0706651,0.8141691876);(175.0421054,1.091375413);(176.04993,0.8354026996);(189.0577546,0.8754986525);(205.0526687,1.179672678);(219.0683179,1.062424013);(249.0788812,3.289062163);(499.1054852,0.8834998351);(501.1211344,0.961744296);(502.128959,2.554567115);(503.1317726,0.835184818);(543.1316977,1.048199272);(573.142261,1.293630013);(589.1371751,0.8093575536);(633.1633876,1.301709147);(732.1900009,1.748368725);(733.1926075,0.8432247218);(733.1978255,1.76627384);(734.2004332,0.8521252011);(735.1770904,2.597107978);(736.1796793,1.224077333)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9154945732);(73.04679982,1.598910369);(87.00766752,0.8817725741);(88.01549212,0.927878406);(89.02331672,1.418163719);(89.04171392,0.9018951665);(103.0025816,1.07085812);(117.036628,1.619978532);(131.0522772,1.045221993);(161.0628405,1.109986646);(162.0706651,0.7118192185);(189.0577546,0.7490169402);(190.0655792,0.72871113);(205.0526687,1.14139944);(206.0604933,0.9715643832);(219.0683179,1.256878608);(220.0761425,0.7333932991);(249.0788812,3.003178303);(499.1054852,0.8067064117);(501.1211344,0.878149898);(502.128959,2.332525247);(503.1317726,0.762590915);(543.1316977,1.489922642);(544.1395223,0.8886272812);(559.1266118,1.093798706);(633.1633876,1.188565151);(662.1845235,0.8010822766);(732.1900009,1.347524004);(733.1978255,1.447107354);(735.1770904,2.371368476);(736.1796793,1.117681061)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.66268923);(59.01275342,0.969353037);(73.04679982,1.692974123);(87.00766752,0.8875734618);(88.01549212,0.7744593601);(89.02331672,1.23834303);(89.04171392,0.9549535784);(90.03114132,0.6842430591);(117.036628,1.300475115);(130.0444526,0.764029298);(131.0522772,2.619069935);(132.0601018,1.221588101);(162.0706651,0.7536954794);(205.0526687,0.6446710238);(219.0683179,1.000099892);(220.0761425,0.765542532);(249.0788812,3.177187875);(499.1054852,0.7256879154);(501.1211344,0.8921832245);(502.128959,2.386862395);(503.1317726,0.7803557883);(503.1367836,0.657436771);(513.1211344,0.8948787541);(633.1633876,1.258488333);(661.1766989,0.714989346);(732.1900009,1.599692489);(733.1926075,0.7715193222);(733.1978255,1.61134168);(734.2004332,0.7773793746);(735.1770904,2.510875872);(736.1796793,1.183434138)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6857647116);(59.01275342,0.8090754132);(73.04679982,1.751925124);(87.00766752,0.92794249);(88.01549212,0.8519404219);(89.02331672,1.369841972);(89.04171392,0.9882059882);(90.03114132,0.8784602613);(103.0025816,0.6329184115);(117.036628,1.34575892);(131.0522772,1.736277673);(132.0601018,0.6239970611);(147.0287941,0.8099022786);(159.0471913,0.6267318247);(162.0706651,0.628658269);(175.0421054,0.6487167118);(177.0393574,1.33516487);(205.0526687,0.6131372799);(321.118405,2.044750664);(430.0894352,1.387849161);(574.1684828,0.9103579299);(631.1661356,0.6400988679);(633.1633876,1.302310117);(645.1817848,0.6512344704);(661.1766989,0.7034229269);(732.1900009,1.655395333);(733.1926075,0.7983843733);(733.1978255,1.66745016);(734.2004332,0.8044484784);(735.1770904,2.598307005);(736.1796793,1.224642462)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7883170418);(44.99710422,0.6324689631);(59.01275342,0.9708951123);(60.02057802,0.8312948416);(73.04679982,1.615770318);(87.00766752,0.8558253501);(88.01549212,0.7857299538);(89.02331672,1.263381619);(89.04171392,0.9114053348);(90.03114132,0.8101887442);(90.04953852,0.7116954249);(117.036628,1.241170235);(131.0522772,1.015562092);(147.0287941,0.7469588995);(159.0471913,0.8201645729);(161.0628405,1.04932248);(175.0421054,1.109161529);(177.0393574,1.231399526);(278.1000171,0.6644282706);(321.118405,1.717407109);(430.0894352,1.597712584);(487.087088,0.6827456374);(574.1684828,0.8396074137);(633.1633876,1.201098154);(661.1583017,0.6388950806);(732.1900009,1.361733172);(733.1926075,0.6567533832);(733.1978255,1.462366593);(734.2004332,0.7055074922);(735.1770904,2.396373726);(736.1796793,1.129466616)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.660427259);(58.00492882,0.6297099296);(59.01275342,0.7329471901);(73.04679982,1.687195459);(87.00766752,0.893657117);(88.01549212,0.8204631531);(89.02331672,1.319229414);(89.04171392,0.9516940154);(90.03114132,0.8460031446);(103.0025816,0.6095335099);(117.036628,0.6775439438);(130.0444526,0.6697177341);(131.0522772,1.258177418);(132.0601018,0.7636875244);(145.0315421,0.6190825273);(147.0287941,0.779978224);(161.0628405,1.327953078);(162.0706651,0.7473827208);(177.0393574,1.285833553);(321.118405,1.793325105);(430.0894352,1.668339482);(574.1684828,0.8767222665);(631.1661356,0.6164486647);(633.1633876,1.545562535);(645.1817848,0.6271728319);(732.1900009,1.530025784);(733.1926075,0.7379196088);(733.1978255,1.668477892);(734.2004332,0.8049442997);(735.1770904,2.502305447);(736.1796793,1.179394697)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.008805422);(73.04679982,1.761877675);(89.02331672,1.28874323);(89.04171392,0.9938199098);(117.036628,1.353404072);(131.0522772,1.351067928);(132.0601018,1.155709261);(159.0471913,0.955787835);(160.0550159,1.044116216);(161.0628405,1.465340696);(162.0706651,0.8191724386);(175.0421054,1.098082158);(176.04993,0.8405364352);(189.0577546,0.8808787867);(205.0526687,1.186922029);(219.0683179,1.068952845);(249.0788812,3.309274182);(499.1054852,0.8889291384);(501.1211344,0.967654429);(502.128959,2.570265499);(503.1317726,0.8403172148);(543.1316977,1.05464069);(573.142261,1.301579658);(589.1371751,0.814331236);(633.1633876,1.30970844);(732.1900009,1.759112841);(733.1926075,0.8484065256);(733.1978255,1.777127986);(734.2004332,0.8573617003);(735.1770904,2.613067785);(736.1796793,1.231599561)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8038723356);(59.01275342,1.791574593);(73.04679982,1.791863995);(89.04171392,1.292424717);(131.0522772,1.170572747);(132.0601018,1.001703347);(161.0628405,1.346525861);(162.0706651,0.8635085742);(249.0788812,2.320086043);(499.1054852,0.9786163191);(500.1133098,0.7624450636);(501.1211344,1.06528448);(502.128959,2.829588606);(503.1317726,0.9250997678);(503.1367836,0.820791594);(513.1211344,0.9354749304);(543.1316977,1.453994631);(544.1395223,1.066438535);(559.1266118,0.8698936781);(573.142261,1.902288764);(589.1371751,1.229043238);(675.1923481,1.168147433);(676.2001727,1.792516265);(677.2027401,0.8230421425);(705.2029114,1.293035126);(732.1900009,1.758127979);(733.1926075,0.8479315347);(733.1978255,1.883219693);(734.2004332,0.9085448264);(735.1770904,3.182802521);(736.1796793,1.50012878)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7865043146);(59.01275342,1.423681052);(73.04679982,1.423911026);(103.0025816,1.032301811);(117.036628,0.7840162812);(131.0522772,1.656416357);(159.0471913,0.8138028317);(160.0550159,0.9574581253);(161.0628405,2.3519439);(162.0706651,1.402825849);(189.0577546,0.7318693725);(205.0526687,1.217027319);(206.0604933,1.239028219);(219.0683179,0.9983054087);(249.0788812,2.895048692);(499.1054852,0.7776609001);(501.1211344,0.8465320594);(502.128959,2.248542539);(503.1317726,0.7351337844);(513.1211344,0.7433784438);(543.1316977,1.8570361);(544.1395223,1.209064676);(559.1266118,1.148537658);(573.142261,0.7558302286);(617.1320892,0.7424760288);(662.1845235,0.8851199993);(705.2029114,1.022760063);(732.1900009,1.06348254);(733.1978255,1.3368284);(735.1770904,2.529225218);(736.1796793,1.192082611)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7164267309);(58.00492882,0.6673363923);(59.01275342,1.596686279);(60.02057802,0.6705335651);(73.04679982,1.5969442);(89.04171392,1.151834158);(117.0182308,0.6566455979);(131.0522772,1.043237302);(132.0601018,0.892737593);(161.0628405,1.200050154);(162.0706651,0.7695757119);(219.0683179,1.025022328);(220.0761425,0.8320198433);(249.0788812,3.24413067);(499.1054852,0.7409780334);(501.1211344,0.9109813696);(502.128959,2.43715317);(503.1317726,0.7967977489);(503.1367836,0.6712888492);(513.1211344,1.130383687);(573.142261,0.8476784559);(589.1371751,0.6669675937);(645.1817848,0.642580588);(675.1923481,1.072622614);(676.2001727,1.341662194);(705.2029114,1.147045511);(732.1900009,1.264162734);(733.1978255,1.580047101);(734.2004332,0.7622815464);(735.1770904,2.83657579);(736.1796793,1.336944077)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6991636203);(59.01275342,1.003753871);(60.02057802,0.8594289999);(73.04679982,1.543186884);(87.00766752,0.8847897135);(88.01549212,0.8123220241);(89.02331672,1.306139226);(89.04171392,1.113060409);(90.03114132,0.8376085924);(131.0522772,1.372087911);(147.0287941,0.7722388108);(177.0393574,1.273074738);(233.1023643,0.8654498486);(234.1101889,1.079962737);(321.118405,1.949662154);(430.0894352,1.323309014);(441.0816106,0.7335055037);(544.1395223,0.6177730267);(573.142261,0.8191433833);(574.1684828,0.8680229008);(589.1371751,0.6445157211);(631.1661356,0.6103318902);(645.1817848,0.6209496457);(675.1923481,1.036515333);(676.2001727,1.296498337);(705.2029114,1.108432961);(732.1900009,1.221607712);(733.1978255,1.526858586);(734.2004332,0.736621157);(735.1770904,2.741089234);(736.1796793,1.291939044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.379536719);(60.02057802,0.8232891418);(73.04679982,1.478294316);(87.00766752,0.8475834118);(88.01549212,0.778163062);(89.02331672,1.251214752);(89.04171392,0.8241333605);(90.03114132,0.8023863045);(131.0522772,1.080972822);(132.0601018,0.7956467863);(147.0287941,0.7397653883);(175.0421054,0.6895097207);(177.0393574,1.219540659);(203.091801,0.7370131518);(204.0996256,0.9354511646);(233.1023643,0.988676254);(321.118405,1.700867796);(430.0894352,1.582325977);(471.0921739,0.644313507);(574.1684828,0.8315216605);(589.1371751,0.6395997324);(590.1449997,0.7011403362);(661.1583017,0.6765388466);(675.1923481,0.992928816);(676.2001727,1.241979272);(705.2029114,1.061822234);(732.1900009,1.104100021);(733.1978255,1.387885752);(734.2004332,0.6695747845);(735.1770904,2.625823662);(736.1796793,1.237611702)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.367921868);(60.02057802,0.8621297135);(73.04679982,1.548036273);(87.00766752,0.9540766266);(89.02331672,1.310243705);(89.04171392,0.7443970579);(90.03114132,0.8402407365);(131.0522772,0.9917304253);(132.0601018,0.7238993568);(147.0287941,0.7746655336);(177.0393574,1.277075314);(203.091801,1.190503339);(204.0996256,1.006830608);(233.1023643,1.035319346);(247.1180135,1.361681261);(430.0894352,1.327467448);(543.1316977,0.8920695168);(544.1395223,0.6721963878);(574.1684828,0.8707506204);(645.1817848,1.140289757);(646.1896094,0.9013236008);(661.1583017,0.7109787007);(661.1766989,1.019043126);(662.1845235,1.106587715);(675.1923481,1.119733668);(676.2001727,0.8006772352);(705.2029114,1.106746819);(732.1900009,1.066488071);(733.1978255,1.358058388);(735.1770904,2.749702973);(736.1796793,1.2959989)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9211391958);(73.04679982,1.608768697);(87.00766752,0.8872529712);(88.01549212,0.933599383);(89.02331672,1.426907625);(89.04171392,0.9074559399);(103.0025816,1.077460661);(117.036628,1.629921785);(131.0522772,1.05166647);(161.0628405,1.116830439);(162.0706651,0.7162080493);(189.0577546,0.7536351193);(190.0655792,0.7332041105);(205.0526687,1.148436914);(206.0604933,0.9775547129);(219.0683179,1.264628087);(220.0761425,0.7379151483);(249.0788812,3.02169486);(499.1054852,0.8116802842);(501.1211344,0.8835642662);(502.128959,2.34690679);(503.1317726,0.7672927866);(543.1316977,1.499108989);(544.1395223,0.8941062494);(559.1266118,1.10054269);(633.1633876,1.195893433);(662.1845235,0.8060214726);(732.1900009,1.355832371);(733.1978255,1.456029717);(735.1770904,2.385989514);(736.1796793,1.124572295)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7860538515);(59.01275342,1.422865651);(73.04679982,1.423095494);(103.0025816,1.03171057);(117.036628,0.7835752667);(131.0522772,1.65546766);(159.0471913,0.8133367336);(160.0550159,0.9569097499);(161.0628405,2.350596846);(162.0706651,1.402022393);(189.0577546,0.731450201);(205.0526687,1.216330278);(206.0604933,1.238318577);(219.0683179,0.9977336385);(249.0788812,2.893390579);(499.1054852,0.7772155019);(501.1211344,0.8460472159);(502.128959,2.247254706);(503.1317726,0.7347127432);(513.1211344,0.7429526807);(543.1316977,1.8559725);(544.1395223,1.208372195);(559.1266118,1.147879843);(573.142261,0.7553973338);(617.1320892,0.7420507824);(662.1845235,0.884613055);(705.2029114,1.022174286);(732.1900009,1.06287344);(733.1978255,1.336062744);(735.1770904,2.527776628);(736.1796793,1.191399857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8564864116);(73.04679982,1.550608716);(103.0025816,1.124154639);(117.036628,0.8524230889);(131.0522772,1.803802059);(161.0628405,1.165230588);(205.0526687,0.8337265904);(206.0604933,1.049689438);(249.0788812,2.007711328);(499.1054852,0.8468561219);(501.1211344,0.9218553444);(502.128959,2.448614832);(513.1211344,0.8095232588);(530.1238731,0.9794979837);(542.1238731,0.9146201163);(543.1316977,2.581624097);(544.134549,0.9031829024);(544.1395223,1.526647558);(559.1266118,1.687507917);(617.1320892,0.9628742723);(645.1817848,1.232597946);(646.1896094,1.345006362);(661.1583017,0.8657292213);(661.1766989,1.096244067);(662.1845235,1.804828861);(663.1870687,0.8079508943);(705.2029114,1.108585951);(732.1900009,0.9988871557);(733.1978255,1.281890842);(735.1770904,2.75427228);(736.1796793,1.29815252)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8039931121);(59.01275342,0.7636328261);(73.04679982,1.45557327);(103.0025816,1.055256189);(117.036628,0.8011313949);(131.0522772,1.693248616);(132.0601018,0.7033160872);(161.0628405,2.187629258);(162.0706651,1.402896652);(205.0526687,0.7826282204);(206.0604933,0.9853548945);(219.0683179,0.9953305428);(220.0761425,0.7084315409);(249.0788812,2.956941068);(501.1211344,0.8303359198);(502.128959,2.221401981);(503.1317726,0.7262605074);(513.1211344,1.030315448);(530.1238731,0.7579995924);(543.1316977,1.283389331);(544.1395223,0.747067391);(559.1266118,0.8247429346);(645.1817848,1.164222111);(646.1896094,1.055466406);(661.1766989,1.072261707);(662.1845235,1.310994202);(705.2029114,1.040641692);(732.1900009,1.002787567);(733.1978255,1.276942616);(735.1770904,2.585465352);(736.1796793,1.218589893)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6600200593);(59.01275342,0.9654486901);(73.04679982,1.686155185);(87.00766752,0.8839985055);(88.01549212,0.7713400033);(89.02331672,1.233355249);(89.04171392,0.9511072294);(90.03114132,0.6814870742);(117.036628,1.295237079);(130.0444526,0.7609519512);(131.0522772,2.608576629);(132.0601018,1.36944045);(162.0706651,0.750659755);(205.0526687,0.6420744267);(219.0683179,0.9960717036);(220.0761425,0.7624590903);(249.0788812,3.164390841);(499.1054852,0.7227649996);(501.1211344,0.8885897011);(502.128959,2.377248623);(503.1317726,0.7772126819);(503.1367836,0.6547887561);(513.1211344,0.8912743737);(633.1633876,1.253419411);(661.1766989,0.7121095217);(732.1900009,1.593249269);(733.1926075,0.7684118072);(733.1978255,1.60485154);(734.2004332,0.7742482566);(735.1770904,2.5007626);(736.1796793,1.178667518)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.722593762);(58.00492882,0.6730808518);(59.01275342,1.610430622);(60.02057802,0.676305546);(73.04679982,1.610690762);(89.04171392,1.161749194);(117.0182308,0.6622980306);(131.0522772,1.052217532);(132.0601018,0.9004223154);(161.0628405,1.210380236);(162.0706651,0.7762002517);(219.0683179,1.033845763);(220.0761425,0.8391819048);(249.0788812,3.272056283);(499.1054852,0.7473564032);(501.1211344,0.9188231353);(502.128959,2.458132286);(503.1317726,0.8036566171);(503.1367836,0.6770673316);(513.1211344,1.140114076);(573.142261,0.8549753074);(589.1371751,0.6727088785);(645.1817848,0.6481119485);(675.1923481,1.081855794);(676.2001727,1.353211278);(705.2029114,1.156919327);(732.1900009,1.275044699);(733.1978255,1.593648213);(734.2004332,0.7688432977);(735.1770904,2.860993153);(736.1796793,1.348452547)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8058670776);(59.01275342,0.7654127189);(73.04679982,1.458965954);(103.0025816,1.057715804);(117.036628,0.8029645276);(131.0522772,1.697195278);(132.0601018,0.7049891757);(161.0628405,2.192728234);(162.0706651,1.406166555);(205.0526687,0.7844523881);(206.0604933,0.9876515822);(219.0683179,0.997650482);(220.0761425,0.7100827693);(249.0788812,2.963833174);(501.1211344,0.8322712857);(502.128959,2.226579675);(503.1317726,0.7279532919);(513.1211344,1.032716931);(530.1238731,0.7597663551);(543.1316977,1.286380684);(544.1395223,0.7488086727);(559.1266118,0.8266652643);(645.1817848,1.166935706);(646.1896094,1.057926511);(661.1766989,1.074760959);(662.1845235,1.314049897);(705.2029114,1.043067244);(732.1900009,1.005124887);(733.1978255,1.279918943);(735.1770904,2.591491614);(736.1796793,1.22143021)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.812041717);(59.01275342,1.076162858);(60.02057802,0.8193939626);(73.04679982,1.810073877);(89.04171392,1.023865773);(117.0182308,0.7913663614);(131.0522772,1.974129128);(132.0601018,1.413796152);(161.0628405,1.360209978);(162.0706651,0.872284011);(249.0788812,2.573514004);(501.1211344,0.9889194858);(502.128959,2.420304099);(503.1317726,0.7912891489);(513.1211344,1.578088279);(615.1712215,1.08905889);(616.1790461,1.288722829);(631.1661356,0.8785834339);(632.1739602,0.9485986746);(644.1739602,0.9305462467);(645.1817848,1.456679997);(646.1896094,1.054976473);(661.1766989,1.399689858);(662.1845235,1.106463602);(675.1923481,0.8452717402);(705.2029114,1.294086928);(732.1900009,1.56622681);(733.1978255,1.679485371);(734.2004332,0.8102547729);(735.1770904,3.215147866);(736.1796793,1.515373892)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6840911802);(59.01275342,0.8071009558);(73.04679982,1.747649748);(87.00766752,0.925677951);(88.01549212,0.8498613573);(89.02331672,1.366499027);(89.04171392,0.9857943829);(90.03114132,0.8763164781);(103.0025816,0.6313738455);(117.036628,1.342474747);(131.0522772,1.73207428);(132.0601018,0.6224742666);(147.0287941,0.8079258034);(159.0471913,0.6252023563);(162.0706651,0.6271240994);(175.0421054,0.6471335918);(177.0393574,1.331906551);(205.0526687,0.6116409875);(321.118405,2.03976068);(430.0894352,1.384462271);(574.1684828,0.908136304);(631.1661356,0.6385367788);(633.1633876,1.299131976);(645.1817848,0.6496452061);(661.1766989,0.7017063025);(732.1900009,1.651355527);(733.1926075,0.7964360062);(733.1978255,1.663380936);(734.2004332,0.8024853126);(735.1770904,2.591966129);(736.1796793,1.22165386)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.790432808);(44.99710422,0.6341664481);(59.01275342,0.9735009001);(60.02057802,0.8335259559);(73.04679982,1.620106888);(87.00766752,0.858122302);(88.01549212,0.7878387764);(89.02331672,1.266772412);(89.04171392,0.9138514579);(90.03114132,0.8123632119);(117.036628,1.244501415);(131.0522772,1.018287762);(147.0287941,0.7489636644);(159.0471913,0.8223658147);(161.0628405,1.052138759);(175.0421054,1.112138411);(177.0393574,1.234704482);(278.1000171,0.6662115314);(321.118405,1.722016463);(430.0894352,1.602000689);(471.0921739,0.6313984512);(487.087088,0.6845780602);(574.1684828,0.8418608381);(633.1633876,1.204321784);(661.1583017,0.6406098127);(732.1900009,1.365387931);(733.1926075,0.6585160453);(733.1978255,1.466291443);(734.2004332,0.7074010056);(735.1770904,2.402805359);(736.1796793,1.132497994)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6587826757);(58.00492882,0.628141838);(59.01275342,0.7311220191);(73.04679982,1.682994037);(87.00766752,0.8914317493);(88.01549212,0.8184200516);(89.02331672,1.315944294);(89.04171392,0.9493241253);(90.03114132,0.8438964438);(117.036628,0.6758567369);(130.0444526,0.6680500159);(131.0522772,1.255044328);(132.0601018,0.7617858044);(145.0315421,0.6175408999);(147.0287941,0.7780359372);(161.0628405,1.324646235);(162.0706651,0.7455216027);(177.0393574,1.282631595);(321.118405,1.788859402);(430.0894352,1.664185016);(574.1684828,0.8745390696);(631.1661356,0.6149135961);(633.1633876,1.541713805);(645.1817848,0.6256110582);(661.1766989,0.6757461124);(732.1900009,1.628530917);(733.1926075,0.7854278734);(733.1978255,1.664323081);(734.2004332,0.8029398429);(735.1770904,2.496074254);(736.1796793,1.176457791)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.7049779252);(59.01275342,1.012101175);(60.02057802,0.8665760856);(73.04679982,1.556020159);(87.00766752,0.8921477011);(88.01549212,0.8190773641);(89.02331672,1.317001193);(89.04171392,1.122316716);(90.03114132,0.8445742177);(131.0522772,1.383498313);(147.0287941,0.7786608154);(177.0393574,1.283661738);(233.1023643,0.8726470042);(234.1101889,1.088943801);(321.118405,1.965875713);(430.0894352,1.334313766);(441.0816106,0.7396053987);(544.1395223,0.6229104805);(573.142261,0.8259554504);(574.1684828,0.8752414541);(589.1371751,0.6498755694);(631.1661356,0.6154074629);(645.1817848,0.6261135165);(675.1923481,1.045135084);(676.2001727,1.307280129);(705.2029114,1.117650785);(732.1900009,1.231766707);(733.1978255,1.539556074);(734.2004332,0.7427469621);(735.1770904,2.763884369);(736.1796793,1.302682921)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.390369163);(60.02057802,0.8298456938);(73.04679982,1.490067231);(87.00766752,0.8543334398);(88.01549212,0.7843602367);(89.02331672,1.261179239);(89.04171392,0.8306966358);(90.03114132,0.8087763895);(131.0522772,1.089657591);(132.0601018,0.8019831987);(147.0287941,0.7456567696);(175.0421054,0.6950008733);(177.0393574,1.229252899);(203.091801,0.7428826147);(204.0996256,0.9429009583);(233.1023643,0.9965499244);(321.118405,1.714413254);(430.0894352,1.594927385);(471.0921739,0.6494447238);(574.1684828,0.8381437751);(589.1371751,0.6446934094);(590.1449997,0.7067241133);(661.1583017,0.6819267011);(675.1923481,1.000836353);(676.2001727,1.25187021);(705.2029114,1.070278429);(732.1900009,1.112892909);(733.1978255,1.398938668);(734.2004332,0.6749071784);(735.1770904,2.64673533);(736.1796793,1.247467857)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.366956012);(60.02057802,0.8615126909);(73.04679982,1.54692835);(87.00766752,0.9533937979);(89.02331672,1.309305969);(89.04171392,0.7438642961);(90.03114132,0.8396393797);(131.0522772,0.9910206479);(132.0601018,0.7233812651);(147.0287941,0.7741111087);(177.0393574,1.276161316);(203.091801,1.189651301);(204.0996256,1.006110024);(233.1023643,1.034578372);(247.1180135,1.360725553);(430.0894352,1.326517385);(543.1316977,0.8914310664);(544.1395223,0.6717152996);(574.1684828,0.8701274278);(645.1817848,1.139473656);(646.1896094,0.9006785272);(661.1583017,0.7104698562);(661.1766989,1.018313801);(662.1845235,1.105795735);(675.1923481,1.118932279);(676.2001727,0.8001041938);(705.2029114,1.105954725);(732.1900009,1.269322874);(733.1978255,1.357086431);(735.1770904,2.747735022);(736.1796793,1.295071359)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.028467552);(73.04679982,1.796217565);(89.02331672,1.31386149);(89.04171392,1.013189965);(90.03114132,0.7259705775);(117.036628,1.379782605);(131.0522772,1.322601951);(132.0601018,0.8130349916);(159.0471913,0.6894046701);(161.0628405,1.413761892);(162.0706651,0.7956766147);(175.0421054,0.665117668);(205.0526687,0.6839853021);(219.0683179,0.6691904658);(249.0788812,2.148532695);(321.118405,1.088759848);(502.128959,1.04323339);(574.1684828,1.411045476);(675.1923481,0.6747875471);(676.2001727,0.6842278814);(705.2029114,2.648577252);(706.2055001,1.247144768);(733.1978255,0.6910728033);(791.2217001,0.6590514264);(804.2295247,1.503786264);(805.2319123,0.8537122205);(805.2373493,1.463189264);(806.239738,0.8308844707);(807.2166142,3.441321348);(808.2189826,1.915919349);(809.218537,0.9719281161)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.011591581);(73.04679982,1.766743698);(89.02331672,1.292302531);(89.04171392,0.9965646808);(90.03114132,0.714058234);(90.04953852,0.7781943959);(117.036628,1.357141957);(131.0522772,1.110453575);(161.0628405,1.366698231);(205.0526687,0.6727618887);(249.0788812,2.11327774);(321.118405,1.070894549);(502.128959,1.026115128);(543.1316977,0.759341824);(559.1266118,0.7590422379);(574.1684828,1.38789184);(645.1817848,0.7608604656);(646.1896094,0.7319706546);(661.1766989,0.9726270925);(662.1845235,1.007808788);(675.1923481,0.7262673916);(705.2029114,2.334003252);(706.2055001,1.099020217);(733.1978255,0.8364275908);(804.2295247,1.378042577);(805.2319123,0.7823264624);(805.2373493,1.306911287);(806.239738,0.7421406916);(807.2166142,3.384853216);(808.2189826,1.884481313);(809.218537,0.9559798919)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.118959843);(60.02057802,0.708513331);(73.04679982,1.954262262);(89.02331672,1.42946488);(89.04171392,1.102338019);(90.03114132,0.7898469151);(117.036628,1.501186229);(131.0522772,1.935027402);(175.0421054,0.7236397101);(205.0526687,0.7441674602);(219.0683179,0.7280708632);(249.0788812,2.337576719);(321.118405,1.181821281);(502.128959,1.039347569);(574.1684828,1.535199843);(631.1661356,0.8055677263);(632.1739602,0.7995748072);(645.1817848,0.8630583358);(661.1766989,1.125916779);(662.1845235,0.7635745143);(675.1923481,0.8033519277);(705.2029114,2.581729586);(706.2055001,1.215667976);(733.1978255,0.8013289205);(804.2295247,1.596423974);(805.2319123,0.9063034344);(805.2373493,1.527152394);(806.239738,0.8672064782);(807.2166142,3.744114617);(808.2189826,2.084496307);(809.218537,1.057445643)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.115268795);(60.02057802,0.7061761994);(73.04679982,1.947815851);(89.02331672,1.424749588);(89.04171392,1.0987018);(90.03114132,0.7872414931);(117.036628,1.496234354);(131.0522772,1.928700719);(175.0421054,0.7212526819);(205.0526687,0.7417127183);(219.0683179,0.7256692182);(249.0788812,2.329865891);(321.118405,1.177922875);(502.128959,1.035919133);(574.1684828,1.530135769);(631.1661356,0.8029104469);(632.1739602,0.7969372963);(645.1817848,0.8602114155);(661.1766989,1.122202783);(662.1845235,0.7610557555);(675.1923481,0.8007019575);(705.2029114,2.573213385);(706.2055001,1.211657922);(733.1978255,0.7986856234);(804.2295247,1.591157943);(805.2319123,0.903313864);(805.2373493,1.522114866);(806.239738,0.8643458746);(807.2166142,3.731764124);(808.2189826,2.0776203);(809.218537,1.053957509)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.006843225);(73.04679982,1.758450698);(89.02331672,1.286236533);(89.04171392,0.9918868601);(90.03114132,0.7107064833);(90.04953852,0.7745415935);(117.036628,1.350771606);(131.0522772,1.105241166);(161.0628405,1.360283024);(205.0526687,0.6696039808);(249.0788812,2.103358129);(321.118405,1.065867828);(502.128959,1.021298599);(543.1316977,0.7557775146);(559.1266118,0.7554793347);(574.1684828,1.381377151);(645.1817848,0.7572890277);(646.1896094,0.7285348239);(661.1766989,0.9680616335);(662.1845235,1.003078188);(675.1923481,0.7228583317);(705.2029114,2.323047567);(706.2055001,1.093861475);(733.1978255,0.8325014449);(804.2295247,1.371574119);(805.2319123,0.7786542643);(805.2373493,1.300776716);(806.239738,0.7386571233);(807.2166142,3.368964898);(808.2189826,1.87563566);(809.218537,0.951492574)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.021399163);(73.04679982,1.783872631);(89.02331672,1.304831663);(89.04171392,1.006226574);(90.03114132,0.7209811712);(117.036628,1.370299719);(131.0522772,1.313512053);(132.0601018,0.8074472142);(159.0471913,0.6846665717);(161.0628405,1.404045476);(162.0706651,0.790208137);(175.0421054,0.6605464878);(205.0526687,0.6792844496);(219.0683179,0.6645912943);(249.0788812,2.13376639);(321.118405,1.081277086);(502.128959,1.036063519);(574.1684828,1.401347729);(675.1923481,0.6701499084);(676.2001727,0.6795253617);(705.2029114,2.630374272);(706.2055001,1.238573468);(733.1978255,0.6863232403);(791.2217001,0.6545219379);(804.2295247,1.493451134);(805.2319123,0.8478448793);(805.2373493,1.453133146);(806.239738,0.8251740185);(807.2166142,3.417670044);(808.2189826,1.902751736);(809.218537,0.9652483078)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9785154095);(73.04679982,1.708976197);(89.02331672,1.250047909);(89.04171392,0.9639798465);(90.03114132,0.690710558);(117.036628,1.312767269);(131.0522772,1.90488798);(132.0601018,0.8497269624);(159.0471913,0.7666667477);(160.0550159,0.906203835);(175.0421054,1.369188995);(176.04993,1.015818608);(203.091801,0.6989318839);(204.0996256,0.9326189449);(233.1023643,1.055876659);(234.1101889,0.6771162525);(249.0788812,2.044179561);(321.118405,1.03587934);(502.128959,0.9925640782);(543.1316977,0.7822458688);(574.1684828,1.342511719);(645.1817848,0.9483301753);(646.1896094,0.7590374486);(705.2029114,1.128843988);(733.1978255,0.8506296641);(804.2295247,1.099819019);(805.2373493,1.206585697);(806.239738,0.6851699518);(807.2166142,3.514975659);(808.2189826,1.95692561);(809.218537,0.9927302117)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.032670916);(73.04679982,1.803558736);(89.02331672,1.319231263);(89.04171392,1.017330889);(90.03114132,0.7289376311);(117.036628,1.385421799);(131.0522772,1.157149915);(160.0550159,0.710215558);(175.0421054,1.124059688);(176.04993,0.8604211589);(189.0577546,0.959254688);(205.0526687,1.219223193);(206.0604933,0.7385323331);(233.1023643,0.934410376);(234.1101889,1.166016019);(249.0788812,2.157313783);(321.118405,1.090684775);(502.128959,0.9591979662);(513.1211344,0.7495725291);(574.1684828,1.416812442);(615.1712215,0.8353122121);(616.1790461,0.786187924);(645.1817848,1.184530746);(705.2029114,1.191319364);(733.1978255,0.7857061382);(804.2295247,1.227245335);(805.2373493,1.348604796);(806.239738,0.7658167054);(807.2166142,3.709510446);(808.2189826,2.0652308);(809.218537,1.04767243)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8809823857);(73.04679982,1.907628325);(89.04171392,1.076033278);(117.036628,1.465363901);(131.0522772,1.889251554);(132.0601018,0.6794551047);(159.0471913,0.9806426038);(160.0550159,1.0179756);(162.0706651,0.6845305798);(175.0421054,1.188920581);(176.04993,0.9100694874);(189.0577546,1.038895778);(190.0655792,0.7023384012);(205.0526687,1.226330222);(249.0788812,1.30123674);(321.118405,2.226478878);(502.128959,1.341866873);(574.1684828,0.9912664356);(615.1712215,0.9580571368);(616.1790461,0.8552866257);(645.1817848,1.252880962);(661.1766989,0.9432100606);(705.2029114,1.260061298);(733.1978255,0.8310432339);(804.2295247,1.298060283);(805.2319123,0.7369198354);(805.2373493,1.42642247);(806.239738,0.8100061339);(807.2166142,3.92355794);(808.2189826,2.184399484);(809.218537,1.108125598)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8128715919);(58.00492882,0.6431906221);(59.01275342,1.538914486);(60.02057802,0.6462721138);(73.04679982,1.666098436);(89.04171392,0.939793847);(117.036628,1.279830286);(131.0522772,1.047194886);(159.0471913,1.435452835);(160.0550159,1.34917242);(161.0628405,2.467688652);(162.0706651,1.372500911);(175.0421054,1.565161826);(176.04993,0.841225477);(249.0788812,1.1364837);(278.1000171,0.6851239253);(321.118405,1.770901017);(502.128959,1.462879754);(574.1684828,0.8657595595);(645.1817848,1.075970344);(646.1896094,0.7051672765);(661.1766989,0.8196830739);(689.171613,0.8178520715);(705.2029114,1.100521591);(733.1978255,0.8314321043);(804.2295247,1.072224851);(805.2373493,1.17631278);(806.239738,0.6679792189);(807.2166142,3.426785849);(808.2189826,1.907826864);(809.218537,0.9678228731)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.7024031614);(59.01275342,0.7904141331);(73.04679982,1.819480522);(89.04171392,1.026311869);(117.036628,0.7306669788);(130.0444526,0.7222271528);(131.0522772,1.356825193);(132.0601018,0.8235646725);(145.0315421,0.6676218775);(159.0471913,0.6397605455);(160.0550159,0.783030986);(161.0628405,1.432071635);(162.0706651,0.8059814859);(249.0788812,1.241109115);(277.0921925,0.6162308456);(321.118405,1.933931295);(502.128959,1.597553398);(574.1684828,0.9454619373);(615.1712215,0.6314711654);(645.1817848,0.7932203393);(689.171613,0.6570204781);(705.2029114,1.481042876);(706.2055001,0.6973838022);(733.1978255,0.7466024875);(804.2295247,1.275019698);(805.2319123,0.7238394998);(805.2373493,1.420821794);(806.239738,0.8068257422);(807.2166142,3.742257942);(808.2189826,2.083462623);(809.218537,1.056921265)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9689078333);(73.04679982,1.692196575);(87.00766752,0.9543269147);(89.02331672,1.237774285);(89.04171392,0.9545149881);(90.03114132,0.6839288004);(103.0025816,0.7007344374);(117.036628,1.299877834);(131.0522772,0.9312991233);(189.0577546,0.7776626659);(190.0655792,0.673207557);(203.091801,1.219231516);(204.0996256,1.311569899);(205.0526687,1.178338668);(206.0604933,0.915243368);(233.1023643,1.045509509);(234.1101889,0.6704679709);(249.0788812,2.024108737);(321.118405,1.02333958);(502.128959,0.899971529);(574.1684828,1.329330237);(615.1712215,1.114531404);(616.1790461,0.7847730141);(631.1661356,0.786198077);(705.2029114,1.117760407);(733.1978255,0.8445406997);(804.2295247,1.008140539);(805.2373493,1.108806214);(807.2166142,3.480463789);(808.2189826,1.93771149);(809.218537,0.9829830672)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.7651729729);(73.04679982,1.656861318);(87.00766752,0.9923284278);(88.01549212,0.700529475);(89.04171392,0.9345834783);(90.04953852,0.7297947031);(103.0025816,1.10967033);(117.036628,1.58856046);(131.0522772,1.642776867);(159.0471913,0.8810470825);(160.0550159,0.7326228683);(161.0628405,1.583275113);(162.0706651,1.332164124);(189.0577546,0.8501180248);(205.0526687,1.131715724);(206.0604933,0.8113821753);(249.0788812,1.130182851);(321.118405,1.933797417);(502.128959,1.165471956);(574.1684828,0.8609596489);(615.1712215,1.323109781);(616.1790461,0.9271926818);(631.1661356,0.9333939469);(705.2029114,1.094420121);(733.1978255,0.856545979);(734.2240473,0.740992036);(804.2295247,0.987089258);(805.2373493,1.085652904);(807.2166142,3.407787195);(808.2189826,1.897249564);(809.218537,0.962457107)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.797027307);(44.99710422,0.6394572331);(73.04679982,1.633623272);(87.00766752,0.9784106828);(88.01549212,0.69070431);(89.04171392,0.921475626);(90.04953852,0.7195590832);(103.0025816,1.094106825);(117.036628,1.536827972);(131.0522772,1.026783231);(159.0471913,0.8292267275);(161.0628405,1.060916644);(175.0421054,1.121416866);(219.0683179,0.6755507907);(249.0788812,1.114331651);(278.1000171,0.6717696652);(321.118405,1.736383068);(502.128959,1.434365676);(574.1684828,0.8488843959);(615.1712215,1.051074868);(616.1790461,0.6324950763);(631.1661356,0.7000160886);(689.171613,0.9354015567);(705.2029114,1.079070506);(733.1978255,0.9480835781);(734.2240473,0.7305993697);(804.2295247,0.9129588636);(805.2373493,1.002274503);(807.2166142,3.359991816);(808.2189826,1.870639991);(809.218537,0.9489583175)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6265173411);(59.01275342,0.6953137055);(73.04679982,1.600565692);(87.00766752,0.958611816);(88.01549212,0.6767273953);(89.04171392,0.9028288823);(90.04953852,0.7049982708);(103.0025816,1.071966761);(117.036628,1.030727648);(130.0444526,0.6353307928);(131.0522772,1.193575764);(161.0628405,2.370904559);(162.0706651,1.42156419);(219.0683179,0.6618805187);(249.0788812,1.091782322);(321.118405,1.701246067);(502.128959,1.405340222);(574.1684828,0.8317065897);(615.1712215,1.029805588);(616.1790461,0.6196960686);(631.1661356,0.6858507431);(689.171613,0.7087591656);(705.2029114,1.302847921);(733.1978255,0.7869424196);(734.2240473,0.7158151488);(804.2295247,0.9860463711);(805.2373493,1.101820403);(806.239738,0.6256780884);(807.2166142,3.291999887);(808.2189826,1.832786201);(809.218537,0.9297554412)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6425238789);(44.99710422,0.7218676129);(59.01275342,0.8516701534);(73.04679982,1.844157312);(87.00766752,0.6153407871);(89.04171392,1.040231271);(90.04953852,0.8122926302);(103.0025816,0.6662391563);(117.0182308,0.7005243561);(117.036628,1.416608003);(131.0522772,1.826918402);(132.0601018,0.6568481307);(159.0471913,0.6597268692);(162.0706651,0.6617547335);(175.0421054,0.6828691769);(205.0526687,0.6454166233);(249.0788812,1.255036401);(321.118405,2.152399001);(502.128959,1.297219994);(574.1684828,0.8775058547);(585.1606582,0.6858229633);(705.2029114,1.218136272);(717.2213086,0.6118932027);(733.1978255,0.8364760755);(804.2295247,1.16672798);(805.2319123,0.6623613729);(805.2373493,1.285312825);(806.239738,0.7298758215);(807.2166142,3.79301249);(808.2189826,2.111719682);(809.218537,1.071255809)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8066481465);(44.99710422,0.6471760595);(59.01275342,0.8013040676);(73.04679982,1.653342581);(89.04171392,0.9325986691);(90.04953852,0.7282448113);(103.0025816,0.5973034725);(117.0182308,0.6280411869);(117.036628,1.270031747);(131.0522772,1.039177432);(159.0471913,1.126947203);(160.0550159,0.8588958799);(161.0628405,2.221497138);(162.0706651,1.329334958);(175.0421054,1.134953381);(249.0788812,1.125177939);(278.1000171,0.6798785318);(321.118405,1.75734278);(502.128959,1.451679766);(559.1266118,0.6196262032);(574.1684828,0.7867104315);(585.1606582,0.6148609454);(689.171613,0.6938885053);(705.2029114,1.092095861);(733.1978255,0.8547269009);(804.2295247,0.9849929403);(805.2373493,1.083347263);(806.239738,0.6151879589);(807.2166142,3.400549953);(808.2189826,1.893220305);(809.218537,0.9604131016)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6928006665);(59.01275342,0.7688754437);(73.04679982,1.769899898);(87.00766752,0.590563283);(89.04171392,0.9983449944);(90.04953852,0.7795846018);(103.0025816,0.6394121626);(117.0182308,0.6723168239);(117.036628,0.7107563921);(130.0444526,0.7025465503);(131.0522772,1.319851871);(132.0601018,0.8011226349);(145.0315421,0.6494292622);(161.0628405,1.393047857);(162.0706651,0.784018588);(249.0788812,1.204500714);(277.0921925,0.5994386297);(321.118405,1.881231901);(502.128959,1.554020261);(574.1684828,0.8421719303);(585.1606582,0.658207402);(705.2029114,1.440684637);(706.2055001,0.678380178);(733.1978255,0.758008998);(804.2295247,1.155681791);(805.2319123,0.6560903579);(805.2373493,1.292226074);(806.239738,0.7338015686);(807.2166142,3.640281866);(808.2189826,2.026688518);(809.218537,1.028120288)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6656709714);(58.00492882,0.6347097501);(59.01275342,1.021863096);(60.02057802,0.8749343874);(73.04679982,1.700591587);(87.00766752,0.9007526463);(88.01549212,0.8269775312);(89.02331672,1.329703936);(89.04171392,0.9592503506);(90.03114132,0.8527203071);(90.04953852,0.7490564953);(103.0025816,0.6143731322);(117.036628,1.306326546);(131.0522772,0.9013844197);(147.0287941,0.7861711566);(175.0421054,0.7385232344);(177.0393574,1.296042915);(203.091801,0.646886824);(204.0996256,0.6579872685);(233.1023643,0.9829081085);(393.1579288,1.775714977);(430.0894352,1.347183492);(646.2080066,0.7840242672);(705.2029114,1.123305633);(733.1978255,0.8487304783);(804.2295247,1.013141938);(805.2373493,1.114307018);(806.239738,0.6327687192);(807.2166142,3.49773042);(808.2189826,1.947324505);(809.218537,0.9878596603)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.680309317);(58.00492882,0.6486672473);(59.01275342,1.044334235);(60.02057802,0.8941745113);(73.04679982,1.737988211);(87.00766752,0.9205605231);(88.01549212,0.8451630665);(89.02331672,1.358944607);(89.04171392,0.9803446131);(90.03114132,0.8714719353);(90.04953852,0.7655285188);(117.036628,0.6979412969);(131.0522772,1.06739904);(145.0315421,0.6377199088);(147.0287941,0.8034593449);(177.0393574,1.324543368);(233.1023643,0.7489809813);(234.1101889,0.8545723344);(393.1579288,1.814763592);(430.0894352,1.376808545);(646.2080066,0.8012652446);(705.2029114,1.414708774);(706.2055001,0.6661488332);(733.1978255,0.7443419279);(804.2295247,1.134844593);(805.2319123,0.6442609035);(805.2373493,1.268926952);(806.239738,0.7205709638);(807.2166142,3.574646778);(808.2189826,1.990146876);(809.218537,1.009583052)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.659336086);(58.00492882,0.6286695084);(59.01275342,1.012138493);(60.02057802,0.866608038);(73.04679982,1.684407836);(87.00766752,0.8921805964);(88.01549212,0.8191075652);(89.02331672,1.317049753);(89.04171392,0.9501216049);(90.03114132,0.8446053589);(90.04953852,0.7419280681);(117.036628,0.6764244902);(131.0522772,0.7884703119);(145.0315421,0.618059665);(147.0287941,0.7786895262);(177.0393574,1.283709069);(204.0996256,0.6410105158);(233.1023643,0.9735542227);(247.0816292,0.6944428063);(393.1579288,1.601729957);(430.0894352,1.665583014);(646.2080066,0.7765630677);(705.2029114,1.371094769);(706.2055001,0.6456121552);(733.1978255,0.8060151269);(804.2295247,1.03769826);(805.2373493,1.159536862);(806.239738,0.6584528709);(807.2166142,3.464444123);(808.2189826,1.92879271);(809.218537,0.9784586528)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9831849125);(73.04679982,1.71713148);(89.02331672,1.256013173);(89.04171392,0.9685799854);(90.03114132,0.6940066482);(117.036628,1.319031832);(131.0522772,1.913978159);(132.0601018,0.8537818834);(159.0471913,0.770325303);(160.0550159,0.9105282652);(175.0421054,1.375722803);(176.04993,1.020666123);(203.091801,0.7022672065);(204.0996256,0.9370694288);(233.1023643,1.060915332);(234.1101889,0.6803474703);(249.0788812,2.053934443);(321.118405,1.040822585);(502.128959,0.9973006219);(543.1316977,0.7859787681);(574.1684828,1.348918223);(645.1817848,0.9528556336);(646.1896094,0.7626595966);(705.2029114,1.134230863);(733.1978255,0.8546888928);(804.2295247,1.198275425);(805.2373493,1.212343558);(806.239738,0.6884396021);(807.2166142,3.531749221);(808.2189826,1.966264114);(809.218537,0.9974675482)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.039896657);(73.04679982,1.816178485);(89.02331672,1.328462106);(89.04171392,1.024449293);(90.03114132,0.7340381083);(117.036628,1.395115786);(131.0522772,1.165246653);(160.0550159,0.7151850343);(175.0421054,1.131924888);(176.04993,0.8664416445);(189.0577546,0.9659667255);(205.0526687,1.227754266);(206.0604933,0.7436999458);(233.1023643,0.9409485744);(234.1101889,1.174174794);(249.0788812,2.172408805);(321.118405,1.098316447);(502.128959,0.9659096067);(513.1211344,0.7548173915);(574.1684828,1.426726074);(615.1712215,0.8411570069);(616.1790461,0.7916889894);(645.1817848,1.192819071);(705.2029114,1.19965519);(733.1978255,0.7912038325);(804.2295247,1.23583254);(805.2373493,1.35804117);(806.239738,0.7711752306);(807.2166142,3.735466402);(808.2189826,2.079681505);(809.218537,1.055003139)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8893578459);(73.04679982,1.925764062);(89.04171392,1.086263078);(117.036628,1.47929505);(131.0522772,1.907055802);(132.0601018,0.6859146541);(159.0471913,0.9899655292);(160.0550159,1.027653448);(162.0706651,0.6910383814);(175.0421054,1.200223595);(176.04993,0.9187214773);(189.0577546,1.048772514);(190.0655792,0.709015501);(205.0526687,1.237988888);(249.0788812,1.313607539);(321.118405,2.247645913);(502.128959,1.354623941);(574.1684828,1.000690361);(615.1712215,0.9671653432);(616.1790461,0.8634177975);(645.1817848,1.264792045);(661.1766989,0.9521771165);(705.2029114,1.272040645);(733.1978255,0.8389439248);(804.2295247,1.310400884);(805.2319123,0.7439256993);(805.2373493,1.439983405);(806.239738,0.817706826);(807.2166142,3.96085903);(808.2189826,2.205166472);(809.218537,1.118660499)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8165030811);(58.00492882,0.6460640646);(59.01275342,1.545789559);(60.02057802,0.6491593228);(73.04679982,1.673541701);(89.04171392,0.943992359);(117.036628,1.285547904);(131.0522772,1.05187321);(159.0471913,1.441865694);(160.0550159,1.355199824);(161.0628405,2.478713007);(162.0706651,1.378632534);(175.0421054,1.572154158);(176.04993,0.8449836367);(249.0788812,1.141560921);(278.1000171,0.688184704);(321.118405,1.778812485);(502.128959,1.469415143);(574.1684828,0.8696273248);(645.1817848,1.080777222);(646.1896094,0.7083175986);(661.1766989,0.8233449933);(689.171613,0.8215058109);(705.2029114,1.105438151);(733.1978255,0.8351465123);(804.2295247,1.077014996);(805.2373493,1.181567937);(806.239738,0.670963404);(807.2166142,3.442094953);(808.2189826,1.916350046);(809.218537,0.9721466044)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.7059018124);(59.01275342,0.7943511643);(73.04679982,1.828543305);(89.04171392,1.0314239);(117.036628,0.734306411);(130.0444526,0.7258245465);(131.0522772,1.363583503);(132.0601018,0.8276668256);(145.0315421,0.6709472838);(159.0471913,0.6429471753);(160.0550159,0.786931242);(161.0628405,1.439204745);(162.0706651,0.8099960577);(249.0788812,1.247291046);(277.0921925,0.6193002746);(321.118405,1.943564154);(502.128959,1.605510768);(574.1684828,0.9501712574);(615.1712215,0.6346165061);(645.1817848,0.7971713482);(689.171613,0.6602930792);(705.2029114,1.48841991);(706.2055001,0.7008574519);(733.1978255,0.7503212941);(804.2295247,1.281370536);(805.2319123,0.7274449246);(805.2373493,1.427898869);(806.239738,0.8108445192);(807.2166142,3.760898026);(808.2189826,2.093840293);(809.218537,1.062185761)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7107310061);(59.01275342,1.583992329);(60.02057802,0.6652026994);(73.04679982,1.584248199);(89.04171392,1.142676863);(131.0522772,1.034943373);(132.0601018,0.8856401643);(161.0628405,1.190509534);(162.0706651,0.7634574429);(203.091801,0.7013552974);(204.0996256,0.9358526239);(233.1023643,1.05953771);(234.1101889,0.6794640245);(249.0788812,2.051267365);(321.118405,1.039471054);(502.128959,0.9960056056);(543.1316977,0.7849581577);(574.1684828,1.347166624);(645.1817848,1.3205716);(646.1896094,0.7770000063);(661.1766989,0.8539209234);(733.1978255,0.897481341);(747.2318719,0.9219694079);(748.2396965,1.41475851);(749.2420418,0.7704362354);(777.2424352,1.020645822);(804.2295247,0.8696584957);(805.2373493,1.152976306);(807.2166142,3.768795616);(808.2189826,2.098237193);(809.218537,1.064416267)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.6955376469);(59.01275342,1.664161329);(60.02057802,0.6988699303);(73.04679982,1.664430149);(89.04171392,1.200510011);(131.0522772,1.479888477);(161.0628405,1.498457582);(162.0706651,0.8376858398);(233.1023643,0.9334454794);(234.1101889,1.164811961);(249.0788812,1.228978115);(321.118405,2.102840883);(502.128959,1.267352027);(513.1211344,0.702312276);(574.1684828,0.936220688);(615.1712215,1.126014009);(616.1790461,1.089631139);(645.1817848,1.570934297);(646.1843274,0.7024208729);(661.1766989,1.014830517);(733.1978255,0.8310190592);(747.2318719,0.9686321123);(748.2396965,1.48636225);(749.2420418,0.8094295448);(777.2424352,1.072302735);(804.2295247,0.9801622263);(805.2373493,1.286494176);(806.239738,0.7305466614);(807.2166142,3.959541854);(808.2189826,2.204433148);(809.218537,1.11828849)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(58.00492882,0.7017799332);(59.01275342,1.679096785);(60.02057802,0.7051421231);(73.04679982,1.679368017);(89.04171392,1.211284305);(131.0522772,1.493170127);(161.0628405,1.511905885);(162.0706651,0.8452038727);(233.1023643,0.9418229325);(234.1101889,1.175265873);(249.0788812,1.240007904);(321.118405,2.121713384);(502.128959,1.278726213);(513.1211344,0.7086153631);(574.1684828,0.9446230479);(615.1712215,1.13611972);(616.1790461,1.099410321);(645.1817848,1.585033062);(646.1843274,0.7087249345);(661.1766989,1.023938381);(733.1978255,0.8384772593);(747.2318719,0.9773253571);(748.2396965,1.499702001);(749.2420418,0.816693984);(777.2424352,1.0819264);(804.2295247,0.9889589511);(805.2373493,1.298040157);(806.239738,0.7371031454);(807.2166142,3.995077808);(808.2189826,2.224217416);(809.218537,1.128324866)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7074588383);(59.01275342,1.576699712);(60.02057802,0.6621401415);(73.04679982,1.576954404);(89.04171392,1.13741604);(131.0522772,1.030178549);(132.0601018,0.8815627241);(161.0628405,1.185028492);(162.0706651,0.7599425254);(203.091801,0.6981262949);(204.0996256,0.9315440081);(233.1023643,1.054659655);(234.1101889,0.6763358082);(249.0788812,2.041823439);(321.118405,1.034685385);(502.128959,0.9914200487);(543.1316977,0.781344252);(574.1684828,1.34096434);(645.1817848,1.314491758);(646.1896094,0.7734227395);(661.1766989,0.8499895168);(733.1978255,0.8933493845);(747.2318719,0.9177247097);(748.2396965,1.408245037);(749.2420418,0.7668891879);(777.2424352,1.015946822);(804.2295247,0.8656546342);(805.2373493,1.147668065);(807.2166142,3.751444281);(808.2189826,2.08857702);(809.218537,1.059515751)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.640353927);(59.01275342,0.8357209766);(73.04679982,1.564915845);(89.04171392,0.7525138594);(131.0522772,1.002544115);(160.0550159,0.7720070234);(161.0628405,1.40886658);(162.0706651,0.7876015969);(189.0577546,0.7834845951);(203.091801,1.203484421);(204.0996256,1.017808948);(205.0526687,1.030650895);(206.0604933,0.7639173598);(233.1023643,1.046608323);(249.0788812,1.155498971);(321.118405,1.977114521);(502.128959,1.191578553);(574.1684828,0.8802451634);(615.1712215,1.389834834);(616.1790461,1.071661802);(631.1661356,0.808944708);(645.1817848,0.7385049991);(733.1978255,0.8887948454);(747.2318719,0.982877577);(748.2396965,0.9463766532);(777.2424352,1.0035256);(804.2295247,0.7780812922);(805.2373493,1.052883795);(807.2166142,3.722805542);(808.2189826,2.072632705);(809.218537,1.051427348)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7938026162);(73.04679982,1.43712409);(89.04171392,0.6910632284);(103.0025816,1.04188097);(117.036628,0.7911602635);(131.0522772,1.671786935);(132.0601018,0.6942205987);(159.0471913,0.6753248785);(160.0550159,0.8693415557);(161.0628405,1.079950687);(162.0706651,0.6925575702);(175.0421054,0.6703070014);(204.0996256,0.8489429572);(205.0526687,0.7727085214);(206.0604933,0.9728656644);(233.1023643,0.9611418017);(249.0788812,1.860772667);(321.118405,0.9429386725);(502.128959,0.9035097221);(543.1316977,0.7120615818);(574.1684828,1.22205953);(615.1712215,1.126787611);(631.1661356,0.7240177904);(733.1978255,0.9406508367);(734.2240473,0.7974215119);(777.2424352,0.9215772341);(804.2295247,0.657134367);(805.2373493,0.9020062073);(807.2166142,3.418799514);(808.2189826,1.903380556);(809.218537,0.9655673025)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.500532616);(87.00766752,0.9728160671);(89.04171392,1.082294999);(90.04953852,0.7224192653);(103.0025816,1.087850651);(131.0522772,1.334162883);(161.0628405,1.127600073);(162.0706651,0.7231144681);(189.0577546,0.9228309072);(205.0526687,1.020514479);(206.0604933,0.7802355097);(233.1023643,0.8415284879);(234.1101889,1.050112159);(249.0788812,1.10795983);(321.118405,1.895772756);(502.128959,1.142555038);(574.1684828,0.8440304199);(615.1712215,1.49647406);(616.1790461,1.16304741);(631.1661356,0.9633982179);(645.1817848,0.7081216807);(733.1978255,0.8812859122);(734.2240473,0.7264217551);(747.2318719,0.8997116002);(748.2396965,1.125381861);(777.2424352,0.9622388956);(804.2295247,0.7460697395);(805.2373493,1.009566412);(807.2166142,3.569643158);(808.2189826,1.987361163);(809.218537,1.008169886)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8283890371);(73.04679982,1.579006164);(89.04171392,1.138895921);(103.0025816,0.6174929947);(117.0182308,0.6492696781);(131.0522772,1.403935772);(132.0601018,0.5895885585);(161.0628405,1.186570321);(162.0706651,0.7609312791);(189.0577546,0.611891582);(233.1023643,0.8855380123);(234.1101889,1.105030011);(249.0788812,1.163210205);(321.118405,1.994916229);(502.128959,1.202307387);(513.1211344,0.6662673189);(574.1684828,0.8133021198);(585.1606582,0.6356439297);(645.1817848,0.7451544119);(661.1766989,0.5862254151);(733.1978255,0.8190313462);(747.2318719,0.9467639343);(748.2396965,1.184236102);(749.2420418,0.6449004535);(777.2424352,1.012561228);(804.2295247,0.8481632196);(805.2373493,1.133669651);(806.239738,0.643763955);(807.2166142,3.756325249);(808.2189826,2.091294448);(809.218537,1.060894277)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7115567691);(59.01275342,0.9429946147);(60.02057802,0.7179992215);(73.04679982,1.586088858);(89.04171392,0.8971689584);(90.04953852,0.6809165454);(117.0182308,0.693439856);(131.0522772,1.729843325);(132.0601018,1.238847957);(159.0471913,0.7453255237);(160.0550159,0.9594529551);(161.0628405,1.191892728);(162.0706651,0.7643444661);(175.0421054,0.7397875198);(203.091801,0.7021701673);(204.0996256,0.9369399445);(233.1023643,1.060768735);(234.1101889,0.6802534599);(249.0788812,2.255058172);(321.118405,1.040678764);(502.128959,0.9971628149);(543.1316977,0.7858701615);(574.1684828,1.080521228);(733.1978255,0.9293245156);(748.2396965,0.7077628634);(777.2424352,1.017103111);(804.2295247,0.7886085839);(805.2373493,1.067129112);(807.2166142,3.773174393);(808.2189826,2.10067503);(809.218537,1.06565296)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.7159363454);(58.00492882,0.6826372163);(59.01275342,1.099024836);(60.02057802,0.9410014176);(73.04679982,1.689657954);(87.00766752,0.9687692349);(88.01549212,0.8894232989);(89.02331672,1.430110996);(90.03114132,0.9171099334);(103.0025816,0.6607649632);(147.0287941,0.8455356007);(177.0393574,1.393908204);(203.091801,1.105233528);(204.0996256,0.8540643151);(305.1418881,0.7037018087);(306.1497127,0.8560958297);(393.1579288,1.909800706);(394.1595751,0.6245272999);(430.0894352,1.448910449);(646.2080066,0.8432265979);(662.1845235,0.6265693202);(733.1978255,0.9764388049);(733.2162227,0.6555258499);(748.2396965,0.6735941168);(777.2424352,1.083518336);(804.2295247,1.038664789);(805.2373493,1.136810957);(806.239738,0.6455477722);(807.2166142,4.019556718);(808.2189826,2.23784579);(809.218537,1.135238414)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.9734859119);(73.04679982,1.700192185);(87.00766752,0.9588360987);(89.02331672,1.243622755);(89.04171392,0.9590250607);(90.03114132,0.6871603564);(103.0025816,0.7040453997);(117.036628,1.306019742);(131.0522772,0.9356995012);(189.0577546,0.7813371133);(190.0655792,0.6763884552);(203.091801,1.224992371);(204.0996256,1.317767052);(205.0526687,1.183906305);(206.0604933,0.9195678827);(233.1023643,1.05044953);(234.1101889,0.6736359246);(249.0788812,2.033672628);(321.118405,1.028174848);(502.128959,0.9042238844);(574.1684828,1.335611308);(615.1712215,1.119797552);(616.1790461,0.7884810578);(631.1661356,0.7899128541);(705.2029114,1.123041812);(733.1978255,0.848531145);(804.2295247,1.105192544);(805.2373493,1.114045311);(807.2166142,3.496908941);(808.2189826,1.946867155);(809.218537,0.9876276511)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.629962314);(59.01275342,0.8302581432);(73.04679982,1.554856936);(89.04171392,0.7476768784);(131.0522772,0.9960999989);(160.0550159,0.7670447449);(161.0628405,1.399810719);(162.0706651,0.7825390803);(189.0577546,0.7784485415);(203.091801,1.195748708);(204.0996256,1.011266713);(205.0526687,1.024026115);(206.0604933,0.7590070798);(233.1023643,1.039880973);(249.0788812,1.148071697);(321.118405,1.964406096);(502.128959,1.183919368);(574.1684828,0.8745871558);(615.1712215,1.380901304);(616.1790461,1.064773414);(631.1661356,0.8037450029);(645.1817848,0.7337580638);(733.1978255,0.8830818825);(747.2318719,0.9765598726);(748.2396965,0.940293568);(777.2424352,0.9970751753);(804.2295247,0.7730799698);(805.2373493,1.046116107);(807.2166142,3.698876229);(808.2189826,2.059310312);(809.218537,1.044669022)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8025168461);(73.04679982,1.452900594);(103.0025816,1.053318562);(117.036628,0.7996871883);(131.0522772,1.690139528);(161.0628405,1.091806202);(203.091801,1.133149707);(204.0996256,1.218968692);(205.0526687,0.781191184);(206.0604933,0.9835456179);(233.1023643,0.9716930528);(249.0788812,1.881199913);(321.118405,0.9510883948);(502.128959,0.836430539);(574.1684828,1.235475091);(615.1712215,1.883678219);(616.1737392,0.8199027357);(616.1790461,1.224122293);(631.1661356,1.179963717);(632.1739602,0.7793284241);(717.2213086,0.9684488507);(718.2291332,1.004323836);(733.1978255,0.9530803313);(733.2162227,0.8580107452);(734.2240473,1.371334389);(735.2263692,0.7310266604);(777.2424352,0.9273626728);(805.2373493,0.8320428126);(807.2166142,3.456330513);(808.2189826,1.924275544);(809.218537,0.9761671359)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.276914866);(44.99710422,0.6673184829);(59.01275342,0.8262435034);(73.04679982,1.574916527);(89.04171392,0.7573228413);(131.0522772,0.6851907324);(132.0601018,0.7364692161);(161.0628405,1.183497095);(162.0706651,0.7589604616);(203.091801,1.211175355);(204.0996256,1.024313313);(233.1023643,1.053296732);(234.1101889,0.6754617883);(249.0788812,1.160197482);(321.118405,1.989749381);(502.128959,1.199193402);(574.1684828,0.8111956614);(615.1712215,0.80704648);(717.2213086,1.035493687);(718.2291332,0.8184898978);(733.1978255,0.9250582175);(733.2162227,0.9254287702);(734.2240473,1.004931893);(747.2318719,1.016931774);(748.2396965,0.7271682681);(777.2424352,1.005243446);(804.2295247,0.7015713682);(805.2373493,0.9730396667);(807.2166142,3.746596339);(808.2189826,2.08587798);(809.218537,1.058146553)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.7687093618);(73.04679982,1.66451881);(87.00766752,0.9969146577);(88.01549212,0.703767102);(89.04171392,0.9389028293);(90.04953852,0.7331675847);(103.0025816,1.114798877);(117.036628,1.595874222);(131.0522772,1.650311376);(159.0471913,0.885119005);(160.0550159,0.7360088208);(161.0628405,1.590649647);(162.0706651,1.338320967);(189.0577546,0.854047003);(205.0526687,1.136946159);(206.0604933,0.8151321285);(249.0788812,1.135406201);(321.118405,1.942734821);(502.128959,1.170858401);(574.1684828,0.8649387337);(615.1712215,1.329224778);(616.1790461,0.9314778749);(631.1661356,0.9377078002);(705.2029114,1.099478187);(733.1978255,0.8605046651);(734.2240473,0.7444166681);(804.2295247,0.9916512741);(805.2373493,1.09067045);(807.2166142,3.423536916);(808.2189826,1.906018055);(809.218537,0.9669052811)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7956866569);(44.99710422,0.6383816258);(73.04679982,1.630875415);(87.00766752,0.9767649344);(88.01549212,0.6895425018);(89.04171392,0.9199256459);(90.04953852,0.7183487396);(103.0025816,1.092266468);(117.036628,1.534251874);(131.0522772,1.025056117);(159.0471913,0.8278319159);(161.0628405,1.059132115);(175.0421054,1.119530573);(219.0683179,0.6744144717);(249.0788812,1.112457275);(278.1000171,0.6706397063);(321.118405,1.733462362);(502.128959,1.431952983);(574.1684828,0.8474565189);(615.1712215,1.049306894);(616.1790461,0.6314311797);(631.1661356,0.6988386174);(689.171613,0.9338281524);(705.2029114,1.077255441);(733.1978255,0.9464888418);(734.2240473,0.7293704555);(804.2295247,0.9114232093);(805.2373493,1.000588614);(807.2166142,3.354340099);(808.2189826,1.867493457);(809.218537,0.9473621099)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6279360958);(59.01275342,0.6968882503);(73.04679982,1.604190189);(87.00766752,0.9607826019);(88.01549212,0.6782598512);(89.04171392,0.9048733472);(90.04953852,0.7065947463);(103.0025816,1.07439424);(117.036628,1.033045427);(130.0444526,0.6367695057);(131.0522772,1.196278628);(161.0628405,2.376273495);(162.0706651,1.424783336);(219.0683179,0.6633793536);(249.0788812,1.094254674);(321.118405,1.705098555);(502.128959,1.408522628);(574.1684828,0.8335899975);(615.1712215,1.032137592);(616.1790461,0.6210993765);(631.1661356,0.6874038589);(689.171613,0.7103641578);(705.2029114,1.305798233);(733.1978255,0.7887244584);(734.2240473,0.7174361193);(804.2295247,0.9882792829);(805.2373493,1.104315486);(806.239738,0.6270949426);(807.2166142,3.299454653);(808.2189826,1.836936564);(809.218537,0.9318608816)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7979713568);(73.04679982,1.444671303);(89.04171392,0.6946924219);(103.0025816,1.047352521);(117.036628,0.7952398139);(131.0522772,1.680566506);(132.0601018,0.6979408506);(159.0471913,0.6788714203);(160.0550159,0.8739069972);(161.0628405,1.085622166);(162.0706651,0.6961946114);(175.0421054,0.6738271914);(204.0996256,0.8534012732);(205.0526687,0.7767664841);(206.0604933,0.977974774);(233.1023643,0.9661893422);(249.0788812,1.870544717);(321.118405,0.9478906172);(502.128959,0.9082546015);(543.1316977,0.7158010504);(574.1684828,1.228477308);(615.1712215,1.132705058);(631.1661356,0.7278200484);(733.1978255,0.9455907666);(734.2240473,0.8016092575);(777.2424352,0.9264169969);(804.2295247,0.6605853794);(805.2373493,0.9067431907);(807.2166142,3.43675371);(808.2189826,1.913376365);(809.218537,0.970638084)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,1.503897261);(87.00766752,0.974997413);(89.04171392,1.08472183);(90.04953852,0.7240391463);(103.0025816,1.090289939);(131.0522772,1.337154477);(161.0628405,1.130128492);(162.0706651,0.724735908);(189.0577546,0.9249001714);(205.0526687,1.022802779);(206.0604933,0.7819850322);(233.1023643,0.8434154476);(234.1101889,1.052466826);(249.0788812,1.110444209);(321.118405,1.900023648);(502.128959,1.14511699);(574.1684828,0.8459229897);(615.1712215,1.499829604);(616.1790461,1.165655311);(631.1661356,0.9655584462);(645.1817848,0.7097095022);(733.1978255,0.88326202);(734.2240473,0.728050611);(747.2318719,0.9017290239);(748.2396965,1.127905306);(777.2424352,0.9643965243);(804.2295247,0.747742652);(805.2373493,1.011830163);(807.2166142,3.577647371);(808.2189826,1.991817424);(809.218537,1.010430506)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8082907906);(73.04679982,1.463353916);(103.0025816,1.060896973);(117.036628,0.8053352019);(131.0522772,1.702299736);(161.0628405,1.099661524);(203.091801,1.141302487);(204.0996256,1.227738922);(205.0526687,0.7868116947);(206.0604933,0.9906220274);(233.1023643,0.9786841854);(249.0788812,1.894734761);(321.118405,0.9579312811);(502.128959,0.8424484856);(574.1684828,1.244364082);(615.1712215,1.897230898);(616.1737392,0.825801768);(616.1790461,1.232929603);(631.1661356,1.188453314);(632.1739602,0.7849355326);(717.2213086,0.975416642);(718.2291332,1.011549741);(733.1978255,0.9599375492);(733.2162227,0.8641839569);(734.2240473,1.381200859);(735.2263692,0.7362862476);(777.2424352,0.9340348574);(805.2373493,0.8380291903);(807.2166142,3.481198103);(808.2189826,1.938120312);(809.218537,0.9831904587)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6484274049);(44.99710422,0.7285001512);(59.01275342,0.8594953208);(73.04679982,1.861101477);(87.00766752,0.6209945541);(89.04171392,1.049788943);(103.0025816,0.6723605789);(117.0182308,0.706960792);(117.036628,1.429623834);(131.0522772,1.8435622);(132.0601018,0.6628832683);(133.0131449,0.614446711);(159.0471913,0.6657884568);(162.0706651,0.6678349531);(175.0421054,0.6891433966);(205.0526687,0.651346728);(249.0788812,1.266567708);(321.118405,2.172175299);(502.128959,1.309138885);(574.1684828,0.8855684012);(585.1606582,0.6921243224);(705.2029114,1.22932854);(717.2213086,0.6175152933);(733.1978255,0.8441616393);(804.2295247,1.177447907);(805.2319123,0.6684471664);(805.2373493,1.297122313);(806.239738,0.7365819395);(807.2166142,3.827862787);(808.2189826,2.131122217);(809.218537,1.081098535)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8086543971);(44.99710422,0.64878568);(59.01275342,0.8032970268);(73.04679982,1.657454683);(89.04171392,0.9349181769);(90.04953852,0.7300560615);(103.0025816,0.5987890526);(117.0182308,0.6296032162);(117.036628,1.2731905);(131.0522772,1.041762017);(159.0471913,1.129750083);(160.0550159,0.8610320782);(161.0628405,2.227022323);(162.0706651,1.332641206);(175.0421054,1.137776174);(249.0788812,1.127976419);(278.1000171,0.6815694881);(321.118405,1.761713545);(502.128959,1.455290303);(559.1266118,0.6211673032);(574.1684828,0.7886670942);(585.1606582,0.6163901935);(689.171613,0.6956143064);(705.2029114,1.094812062);(733.1978255,0.8568527303);(804.2295247,0.9874427603);(805.2373493,1.086041704);(806.239738,0.6167180204);(807.2166142,3.409007612);(808.2189826,1.897929018);(809.218537,0.9628017879)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6961279861);(59.01275342,0.7725681283);(73.04679982,1.778400211);(87.00766752,0.5933995863);(89.04171392,1.003139754);(90.04953852,0.7833287194);(103.0025816,0.6424830728);(117.0182308,0.6755457657);(117.036628,0.7141699478);(130.0444526,0.7059206766);(131.0522772,1.326190735);(132.0601018,0.8049701934);(145.0315421,0.6525482816);(161.0628405,1.399738259);(162.0706651,0.7877840007);(249.0788812,1.21028558);(277.0921925,0.6023175587);(321.118405,1.89026691);(502.128959,1.561483768);(574.1684828,0.8462166365);(585.1606582,0.6613685802);(705.2029114,1.447603825);(706.2055001,0.6816382403);(733.1978255,0.7616494942);(804.2295247,1.161232194);(805.2319123,0.6592413686);(805.2373493,1.298432259);(806.239738,0.7373258036);(807.2166142,3.657765079);(808.2189826,2.036422113);(809.218537,1.03305805)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8337929516);(73.04679982,1.589306656);(89.04171392,1.146325396);(103.0025816,0.6215211496);(117.0182308,0.6535051251);(131.0522772,1.41309421);(132.0601018,0.5934346816);(161.0628405,1.194310795);(162.0706651,0.7658951396);(189.0577546,0.6158831966);(233.1023643,0.8913147325);(234.1101889,1.112238566);(249.0788812,1.170798293);(321.118405,2.007929869);(502.128959,1.210150521);(513.1211344,0.6706136483);(574.1684828,0.8186076163);(585.1606582,0.6397904905);(645.1817848,0.7500153536);(661.1766989,0.590049599);(733.1978255,0.8243742168);(747.2318719,0.9529400558);(748.2396965,1.19196135);(749.2420418,0.6491073982);(777.2424352,1.019166571);(804.2295247,0.853696129);(805.2373493,1.141065034);(806.239738,0.6479634859);(807.2166142,3.780829268);(808.2189826,2.104936802);(809.218537,1.067814917)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.7055758399);(59.01275342,0.9350683546);(60.02057802,0.7119641409);(73.04679982,1.572757125);(89.04171392,0.8896278819);(90.04953852,0.67519316);(117.0182308,0.687611207);(131.0522772,1.715303276);(132.0601018,1.228434927);(159.0471913,0.7390607541);(160.0550159,0.9513883558);(161.0628405,1.181874376);(162.0706651,0.7579198345);(175.0421054,0.7335692994);(203.091801,0.6962681364);(204.0996256,0.9290645764);(233.1023643,1.051852534);(234.1101889,0.674535648);(249.0788812,2.236103474);(321.118405,1.031931428);(502.128959,0.9887812487);(543.1316977,0.7792645975);(574.1684828,1.071438999);(733.1978255,0.9215131584);(748.2396965,0.7018138236);(777.2424352,1.008553938);(804.2295247,0.7819800023);(805.2373493,1.05815945);(807.2166142,3.7414593);(808.2189826,2.083017987);(809.218537,1.056695705)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.285164632);(44.99710422,0.6716875649);(59.01275342,0.8316531027);(73.04679982,1.585227854);(89.04171392,0.7622812017);(131.0522772,0.6897187721);(132.0601018,0.7412910432);(161.0628405,1.191245712);(162.0706651,0.7639295439);(203.091801,1.219105189);(204.0996256,1.031019719);(233.1023643,1.060192899);(234.1101889,0.6798841863);(249.0788812,1.167793553);(321.118405,2.002776712);(502.128959,1.207044787);(574.1684828,0.8165067391);(615.1712215,0.8123303922);(717.2213086,1.042273293);(718.2291332,0.8238487325);(733.1978255,0.9311147787);(733.2162227,0.9314877575);(734.2240473,1.011511404);(747.2318719,1.023589851);(748.2396965,0.7319291999);(777.2424352,1.011824998);(804.2295247,0.7061647114);(805.2373493,0.979410373);(807.2166142,3.771126136);(808.2189826,2.099534685);(809.218537,1.065074473)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6713073902);(58.00492882,0.6400840117);(59.01275342,1.030515491);(60.02057802,0.8823426969);(73.04679982,1.714990962);(87.00766752,0.9083795661);(88.01549212,0.8339797768);(89.02331672,1.340962904);(89.04171392,0.9673725865);(90.03114132,0.8599405239);(103.0025816,0.6195751981);(117.036628,1.317387572);(131.0522772,0.9090166888);(147.0287941,0.7928278835);(175.0421054,0.7447765133);(177.0393574,1.307016866);(203.091801,0.6523641922);(204.0996256,0.6635586272);(233.1023643,0.9912306611);(393.1579288,1.790750443);(394.1595751,0.5855964633);(430.0894352,1.358590464);(646.2080066,0.7906628158);(705.2029114,1.13281697);(733.1978255,0.8559169121);(804.2295247,1.021720489);(805.2373493,1.123742161);(806.239738,0.6381265455);(807.2166142,3.527346663);(808.2189826,1.963813036);(809.218537,0.9962241391)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6822096593);(58.00492882,0.6504792021);(59.01275342,1.047251426);(60.02057802,0.8966722539);(73.04679982,1.742843021);(87.00766752,0.9231319711);(88.01549212,0.847523903);(89.02331672,1.362740615);(89.04171392,0.983083059);(90.03114132,0.8739062617);(90.04953852,0.7676669081);(117.036628,0.6998908915);(131.0522772,1.07038066);(145.0315421,0.6395012839);(147.0287941,0.8057036884);(177.0393574,1.328243282);(233.1023643,0.7510731476);(234.1101889,0.8569594542);(393.1579288,1.819832863);(430.0894352,1.380654453);(646.2080066,0.8035034591);(705.2029114,1.418660551);(706.2055001,0.6680096203);(733.1978255,0.7464211356);(804.2295247,1.138014611);(805.2319123,0.6460605499);(805.2373493,1.272471509);(806.239738,0.7225837709);(807.2166142,3.584632019);(808.2189826,1.995706053);(809.218537,1.012403171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.6636152845);(58.00492882,0.6327496759);(59.01275342,1.018707437);(60.02057802,0.8722324652);(73.04679982,1.695339917);(87.00766752,0.8979709937);(88.01549212,0.8244237067);(89.02331672,1.32559762);(89.04171392,0.9562880488);(90.03114132,0.8500869852);(103.0025816,0.6124758603);(117.036628,0.6808145953);(131.0522772,0.7935876126);(145.0315421,0.6220709729);(147.0287941,0.783743348);(177.0393574,1.29204055);(204.0996256,0.6451707784);(233.1023643,0.9798727481);(247.0816292,0.6989498532);(393.1579288,1.612125445);(430.0894352,1.676392919);(646.2080066,0.7816030884);(705.2029114,1.379993397);(706.2055001,0.6498022832);(733.1978255,0.8112462963);(804.2295247,1.044433091);(805.2373493,1.167062445);(806.239738,0.6627263372);(807.2166142,3.486928929);(808.2189826,1.941310889);(809.218537,0.9848090088)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,0.719633222);(58.00492882,0.6861621464);(59.01275342,1.104699865);(60.02057802,0.9458604616);(73.04679982,1.698382832);(87.00766752,0.9737716634);(88.01549212,0.8940160092);(89.02331672,1.437495653);(90.03114132,0.921845609);(103.0025816,0.6641769517);(147.0287941,0.8499016884);(177.0393574,1.40110592);(203.091801,1.110940616);(204.0996256,0.8584744424);(305.1418881,0.7073355099);(306.1497127,0.8605164471);(393.1579288,1.919662334);(394.1595751,0.6277521682);(430.0894352,1.45639218);(646.2080066,0.8475807625);(662.1845235,0.6298047329);(733.1978255,0.9814808367);(733.2162227,0.6589107852);(748.2396965,0.6770723511);(777.2424352,1.089113294);(804.2295247,1.044028137);(805.2373493,1.142681101);(806.239738,0.6488811837);(807.2166142,4.040312481);(808.2189826,2.249401343);(809.218537,1.141100438)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.030108943);(60.02057802,0.6522538975);(73.04679982,1.799084253);(89.02331672,1.315958358);(89.04171392,1.014806973);(90.03114132,0.7271291961);(90.04953852,0.7924393818);(117.036628,1.38198468);(131.0522772,1.056886085);(175.0421054,0.6661791678);(204.0996256,0.6846512468);(205.0526687,0.6850769139);(219.0683179,0.6702584657);(231.0867151,0.701748439);(232.0945397,0.883095421);(233.1023643,1.039834911);(247.0816292,0.7417212689);(249.0788812,2.151961663);(393.1579288,0.975602881);(502.128959,1.044898347);(646.2080066,1.25391014);(777.2424352,2.368382089);(778.2448032,1.31750653);(779.2443209,0.6586393386);(805.2373493,0.9649155013);(876.2690485,1.028982301);(877.2712744,0.6720537544);(877.2768731,0.9913444083);(879.256138,4.234660053);(880.2583445,2.719310931);(881.2578127,1.548924147)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6570049512);(59.01275342,1.07971464);(60.02057802,0.6836636908);(73.04679982,1.885720554);(89.02331672,1.379329355);(89.04171392,1.063675792);(90.03114132,0.7621446676);(90.04953852,0.830599916);(117.036628,1.448535226);(131.0522772,1.140413565);(175.0421054,0.6982595434);(205.0526687,0.7180673251);(219.0683179,0.702535283);(233.1023643,0.812645806);(234.1101889,0.9272126273);(249.0788812,2.255591049);(393.1579288,1.020222059);(502.128959,1.002894602);(646.2080066,1.314293157);(647.2102497,0.6542161405);(777.2424352,2.482433369);(778.2448032,1.380952081);(779.2443209,0.6903566279);(805.2373493,0.926795787);(876.2690485,1.140380086);(877.2712744,0.7448103993);(877.2768731,1.108998805);(878.2791,0.7244808841);(879.256138,4.438583399);(880.2583445,2.850261462);(881.2578127,1.623513794)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.6787122125);(59.01275342,0.8996380572);(73.04679982,1.948024237);(89.04171392,1.098819345);(90.04953852,0.8580427068);(117.036628,1.496394428);(131.0522772,1.928905241);(132.0601018,0.6938432372);(159.0471913,0.6968841124);(162.0706651,0.6990261904);(175.0421054,0.721329845);(205.0526687,0.6817678826);(291.1078417,0.874670167);(292.1156663,0.7137674437);(321.118405,3.454402755);(322.1202263,0.834568338);(571.145009,0.7023345899);(573.1606582,0.9184003123);(574.1684828,2.238239566);(575.1709521,0.9229473017);(777.2424352,2.564452279);(778.2448032,1.426578354);(779.2443209,0.7131658193);(805.2373493,0.9574168626);(876.2690485,1.178057928);(877.2712744,0.7694187282);(877.2768731,1.145639817);(878.2791,0.7484175315);(879.256138,4.585232963);(880.2583445,2.94443331);(881.2578127,1.677154239)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.7258958504);(73.04679982,1.670963746);(89.04171392,0.9425382156);(90.04953852,0.7360063742);(131.0522772,1.246073085);(132.0601018,0.7563404465);(159.0471913,1.366942728);(160.0550159,1.04862312);(161.0628405,2.607783293);(162.0706651,1.33979871);(175.0421054,1.147049604);(277.0921925,1.111266102);(278.1000171,0.947934731);(291.1078417,1.15561377);(321.118405,2.788910831);(571.145009,0.7542758198);(573.1606582,0.8210788883);(574.1684828,2.180938207);(575.1709521,0.8993188501);(615.1712215,0.9481557785);(631.1661356,0.9386581442);(734.2240473,0.7852140507);(761.2111368,0.7542121331);(777.2424352,2.199719441);(778.2448032,1.223681238);(805.2373493,0.9158187586);(876.2690485,0.9557040573);(877.2768731,0.9207465206);(879.256138,3.933091746);(880.2583445,2.525657135);(881.2578127,1.438618615)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8909499798);(73.04679982,2.050907324);(89.04171392,1.156852465);(90.04953852,0.9033594335);(117.036628,0.8236033526);(130.0444526,0.8140900324);(131.0522772,1.529405065);(132.0601018,0.9283170652);(161.0628405,1.614222394);(162.0706651,0.9084974047);(321.118405,2.179915536);(571.145009,0.9257829839);(573.1606582,1.007775728);(574.1684828,2.676839728);(575.1709521,1.103805885);(575.1763074,0.7764844244);(615.1712215,0.8027188788);(631.1661356,0.8203272672);(645.1817848,1.06225292);(748.2396965,0.9130428059);(777.2424352,2.980868464);(778.2448032,1.658226383);(779.2443209,0.828969803);(805.2373493,0.9616452258);(876.2690485,1.277281759);(877.2712744,0.8342242631);(877.2768731,1.26656418);(878.2791,0.8274143609);(879.256138,4.827397772);(880.2583445,3.099940814);(881.2578127,1.765731578)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,1.072843781);(60.02057802,0.6793131369);(73.04679982,1.873720605);(89.02331672,1.370551871);(89.04171392,1.056906997);(90.03114132,0.7572946931);(90.04953852,0.8253143206);(117.036628,1.439317345);(131.0522772,0.9931500154);(175.0421054,0.6938161075);(203.091801,0.7127432482);(204.0996256,0.7249737754);(205.0526687,0.7134978407);(219.0683179,0.698064638);(233.1023643,1.082973237);(249.0788812,2.241237397);(393.1579288,1.013729786);(502.128959,0.9965125937);(646.2080066,1.305929537);(717.2213086,0.6779649374);(733.2162227,0.7026620917);(734.2240473,0.8398661918);(747.2318719,0.6875883346);(777.2424352,2.209933976);(778.2448032,1.229363479);(805.2373493,1.039349649);(876.2690485,1.037861691);(877.2768731,0.9772724191);(879.256138,4.410338084);(880.2583445,2.832123573);(881.2578127,1.613182421)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.01275342,0.8373577975);(73.04679982,1.813166164);(89.04171392,1.022750137);(90.04953852,0.7986420154);(117.036628,1.392801841);(131.0522772,1.796470216);(159.0471913,0.9554679701);(160.0550159,0.7553208367);(161.0628405,1.877787161);(162.0706651,1.30126783);(291.1078417,0.9282731413);(292.1156663,0.7190474634);(321.118405,3.215260915);(322.1202263,0.7767927332);(573.1606582,0.8548211768);(574.1684828,2.083290428);(575.1709521,0.8590533866);(615.1712215,0.6929865684);(631.1661356,0.6926286228);(717.2213086,0.6969873542);(733.2162227,1.02629381);(734.2240473,0.923244169);(761.2111368,0.7099592268);(777.2424352,2.138513874);(778.2448032,1.189633212);(805.2373493,1.034722165);(876.2690485,1.004320332);(877.2768731,0.9456891695);(879.256138,4.267805863);(880.2583445,2.740595701);(881.2578127,1.561047988)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.9521204813);(73.04679982,1.951509268);(89.04171392,1.100785141);(90.04953852,0.8595777518);(117.036628,1.499071489);(131.0522772,1.226584504);(159.0471913,0.9905855722);(161.0628405,1.509627156);(175.0421054,1.339632855);(278.1000171,0.802489013);(321.118405,2.074265044);(571.145009,0.8809145358);(573.1606582,0.9589334681);(574.1684828,2.547105605);(575.1709521,1.050309484);(575.1763074,0.7388517916);(615.1712215,1.34589804);(631.1661356,1.395766976);(717.2213086,0.7310550726);(718.2291332,0.8789962035);(733.2162227,1.100307579);(734.2240473,1.225518343);(761.2111368,1.106929979);(777.2424352,2.301680743);(778.2448032,1.280401259);(805.2373493,1.224120572);(876.2690485,1.016945128);(877.2768731,0.94548985);(879.256138,4.59343598);(880.2583445,2.949700924);(881.2578127,1.680154681)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(255.06519,83.22);(385.09179,8.35);(385.09179,8.35);(385.09179,8.35);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(413.08671,37.45);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(589.1188,21.57);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6);(607.12936,7.6)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(129.01824,14.4);(129.01824,14.4);(131.03389,22.19);(159.0288,7.23);(159.0288,7.23);(159.0288,7.23);(159.0288,7.23);(161.04445,18.17);(161.04445,18.17);(161.04445,18.17);(177.03936,20.89);(177.03936,20.89);(177.03936,20.89);(177.03936,20.89);(177.03936,20.89);(177.03936,20.89);(179.05501,11.89);(179.05501,11.89);(179.05501,11.89);(195.04993,10.1);(195.04993,10.1);(255.06519,14.58);(297.07575,12.58);(297.07575,12.58);(385.09179,13.59);(385.09179,13.59);(385.09179,13.59);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(413.08671,79.99);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(469.07654,7.13);(469.07654,7.13);(469.07654,7.13);(471.09219,13.72);(471.09219,13.72);(471.09219,13.72);(471.09219,13.72);(471.09219,13.72);(471.09219,13.72);(473.10784,59.04);(473.10784,59.04);(473.10784,59.04);(475.12349,14.72);(475.12349,14.72);(489.10275,9.94);(489.10275,9.94);(489.10275,9.94);(491.1184,10.49);(491.1184,10.49);(491.1184,10.49);(491.1184,10.49);(499.0871,7.4);(499.0871,7.4);(499.0871,7.4);(499.0871,7.4);(499.0871,7.4);(517.09767,10.83);(517.09767,10.83);(517.09767,10.83);(517.09767,10.83);(517.09767,10.83);(517.09767,10.83);(517.09767,10.83);(519.11332,13.91);(519.11332,13.91);(519.11332,13.91);(519.11332,13.91);(519.11332,13.91);(519.11332,13.91);(519.11332,13.91);(521.12897,17.93);(521.12897,17.93);(521.12897,17.93);(521.12897,17.93);(529.09767,13.59);(529.09767,13.59);(529.09767,13.59);(529.09767,13.59);(529.09767,13.59);(529.09767,13.59);(531.11332,10.61);(531.11332,10.61);(531.11332,10.61);(533.12897,21.67);(533.12897,21.67);(535.14462,8.5);(535.14462,8.5);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(561.12388,19.73);(563.13953,8.24);(563.13953,8.24);(563.13953,8.24);(563.13953,8.24);(563.13953,8.24);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(589.1188,62.59);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91);(607.12936,21.91)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,23.56);(59.01276,25.59);(59.01276,25.59);(61.02841,15.02);(61.02841,15.02);(101.02332,12.11);(101.02332,12.11);(101.02332,12.11);(129.01824,13.2);(129.01824,13.2);(177.03936,11.98);(177.03936,11.98);(177.03936,11.98);(177.03936,11.98);(177.03936,11.98);(177.03936,11.98);(239.07027,13.54);(239.07027,13.54);(297.07575,22.25);(297.07575,22.25);(355.08123,10.59);(355.08123,10.59);(355.08123,10.59);(355.08123,10.59);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(413.08671,23.12);(415.10236,14.03);(415.10236,14.03);(415.10236,14.03);(415.10236,14.03);(415.10236,14.03);(415.10236,14.03);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(431.09727,100.0);(441.08162,17.45);(441.08162,17.45);(441.08162,17.45);(443.09727,19.35);(443.09727,19.35);(443.09727,19.35);(443.09727,19.35);(443.09727,19.35);(461.10784,12.39);(461.10784,12.39);(461.10784,12.39);(471.09219,18.34);(471.09219,18.34);(471.09219,18.34);(471.09219,18.34);(471.09219,18.34);(471.09219,18.34);(473.10784,47.75);(473.10784,47.75);(473.10784,47.75);(475.12349,21.02);(475.12349,21.02);(479.15479,21.28);(479.15479,21.28);(491.1184,14.11);(491.1184,14.11);(491.1184,14.11);(491.1184,14.11);(499.0871,17.34);(499.0871,17.34);(499.0871,17.34);(499.0871,17.34);(499.0871,17.34);(503.1184,23.43);(503.1184,23.43);(503.1184,23.43);(503.1184,23.43);(503.1184,23.43);(505.13405,28.62);(505.13405,28.62);(505.13405,28.62);(505.13405,28.62);(515.08202,10.94);(515.08202,10.94);(515.08202,10.94);(515.08202,10.94);(515.08202,10.94);(517.09767,29.98);(517.09767,29.98);(517.09767,29.98);(517.09767,29.98);(517.09767,29.98);(517.09767,29.98);(517.09767,29.98);(531.11332,12.73);(531.11332,12.73);(531.11332,12.73);(533.12897,11.67);(533.12897,11.67);(535.14462,13.57);(535.14462,13.57);(579.13445,11.97);(579.13445,11.97);(579.13445,11.97);(579.13445,11.97);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81);(607.12936,23.81)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(175.02481,11.94);(175.02481,11.94);(175.02481,11.94);(175.02481,11.94);(175.02481,11.94);(175.02481,11.94);(253.05063,100.0);(255.06628,11.67);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(411.07216,36.04);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(427.06707,9.65);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(429.08272,53.38);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29);(605.11481,6.29)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,42.86);(59.01385,42.86);(71.01385,11.8);(71.01385,11.8);(71.01385,11.8);(72.99312,19.8);(75.00877,14.67);(87.00877,15.41);(87.00877,15.41);(87.00877,15.41);(89.02442,14.1);(89.02442,14.1);(103.00368,7.69);(147.0299,32.99);(147.0299,32.99);(175.02481,20.15);(175.02481,20.15);(175.02481,20.15);(175.02481,20.15);(175.02481,20.15);(175.02481,20.15);(177.04046,7.23);(191.01973,7.01);(253.05063,65.37);(255.06628,33.77);(311.05611,14.89);(311.05611,14.89);(325.07176,8.85);(325.07176,8.85);(369.06159,9.12);(369.06159,9.12);(369.06159,9.12);(369.06159,9.12);(383.07724,19.34);(383.07724,19.34);(385.09289,15.97);(385.09289,15.97);(401.08781,10.32);(401.08781,10.32);(401.08781,10.32);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(411.07216,94.89);(413.08781,8.61);(413.08781,8.61);(413.08781,8.61);(413.08781,8.61);(413.08781,8.61);(413.08781,8.61);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(427.06707,8.79);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(429.08272,100.0);(431.09837,7.49);(431.09837,7.49);(431.09837,7.49);(457.07763,8.32);(457.07763,8.32);(487.0882,9.86);(487.0882,9.86);(547.10933,7.55);(547.10933,7.55);(547.10933,7.55);(577.11989,7.1);(577.11989,7.1);(577.11989,7.1);(577.11989,7.1);(577.11989,7.1);(587.10424,7.95);(587.10424,7.95);(587.10424,7.95);(587.10424,7.95);(587.10424,7.95);(587.10424,7.95);(587.10424,7.95);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92);(605.11481,7.92)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(56.9982,13.94);(59.01385,100.0);(59.01385,100.0);(68.9982,10.95);(71.01385,11.51);(71.01385,11.51);(71.01385,11.51);(72.99312,7.3);(73.0295,13.15);(87.00877,16.47);(87.00877,16.47);(87.00877,16.47);(89.02442,8.88);(89.02442,8.88);(130.9986,8.24);(189.00408,14.18);(225.05572,7.0);(225.05572,7.0);(237.05572,21.14);(237.05572,21.14);(253.05063,48.27);(255.06628,20.39);(323.05611,26.76);(323.05611,26.76);(325.07176,30.44);(325.07176,30.44);(341.06668,15.68);(341.06668,15.68);(341.06668,15.68);(353.06668,13.37);(353.06668,13.37);(369.06159,9.34);(369.06159,9.34);(369.06159,9.34);(369.06159,9.34);(383.07724,10.71);(383.07724,10.71);(401.08781,8.54);(401.08781,8.54);(401.08781,8.54);(403.10346,14.66);(403.10346,14.66);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(409.05651,12.48);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(411.07216,12.8);(413.08781,8.37);(413.08781,8.37);(413.08781,8.37);(413.08781,8.37);(413.08781,8.37);(413.08781,8.37);(425.05142,10.31);(425.05142,10.31);(425.05142,10.31);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(427.06707,21.53);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(429.08272,76.83);(577.11989,6.87);(577.11989,6.87);(577.11989,6.87);(577.11989,6.87);(577.11989,6.87);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95);(605.11481,11.95)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Daidzein	Red clover	Pulses and beans	Publications	Show
Daidzein	Soy bean	Soy and soy products		Show
Daidzein	Soy milk	Soy and soy products		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Daidzein		Daidzein-4',7-diglucuronide	human	plasma, urine	host metabolism	1h-3h	50-200 nmol/L	Not Available	C₂₇H₂₆O₁₆	606.122084757		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Daidzein-4',7-diglucuronide

Identification

Structure for Daidzein-4',7-diglucuronide

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism