PhytoHub: Showing entry for Petunidin 3-O-rutinoside

Petunidin 3-O-rutinoside

Identification

PhytoHub ID

PHUB001663

Name

Petunidin 3-O-rutinoside

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

595.529

Monoisotopic Mass

595.165746718

Chemical Formula

C₂₇H₃₁O₁₅

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

InChI Key

USNPULRDBDVJAO-FXCAAIILSA-O

InChI Identifier

InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

SMILES

[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.95e-01 g/l
LogS (ALOGPS): -2.85
LogP (ALOGPS): 0.66
Hydrogen Acceptors: 15
Hydrogen Donors: 10
Rotatable Bond Count: 6
Polar Surface Area: 252.35999999999996
Refractivity: 147.12710000000004
Polarizability: 57.16077957422431
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -3.676496932449043
pKa (strongest acidic): 6.3883291566430795
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavonoid glycosides
Direct Parent Name: Anthocyanidin-3-O-glycosides
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
External Descriptor Annotations: ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "disaccharide derivative", "rutinoside"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.087461376);(43.01783932,1.027319533);(56.02566392,0.8639485697);(57.03348852,0.8935968285);(59.01275342,0.9955498731);(73.02840262,0.9041257511);(85.02840262,0.8630704693);(86.03622722,1.226015041);(87.04405182,1.041920828);(89.02331672,1.075709741);(103.0389659,0.8817837493);(117.0546151,1.398058418);(189.0757417,1.168578706);(204.0628312,1.153071507);(205.0706558,1.263646502);(233.0655699,1.11763062);(234.0733945,1.538548068);(235.0812191,1.703018564);(248.0890437,0.8442550943);(249.0968683,0.9236092403);(264.0839578,0.9059016088);(265.0917824,1.251270076);(279.1074316,0.9374015962);(417.0816106,1.291791862);(533.1289497,1.380154289);(563.139513,1.229791291);(564.1473376,1.033213348);(576.1473376,2.815906498);(577.1507469,0.8776758989);(577.1551622,2.900922506);(578.1585729,0.9046093192)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.053116735);(43.01783932,0.9948743154);(56.02566392,0.8366629996);(57.03348852,0.8653748952);(59.01275342,0.9641080179);(73.02840262,0.8755712892);(85.02840262,0.8358126317);(86.03622722,1.187294542);(87.04405182,1.009014467);(89.02331672,1.041736245);(103.0389659,0.8539349014);(117.0546151,1.353904376);(189.0757417,1.131672185);(204.0628312,1.116654741);(205.0706558,1.223737511);(233.0655699,1.082333161);(234.0733945,1.489957027);(235.0812191,1.649233149);(249.0968683,0.894439443);(264.0839578,0.8772910611);(265.0917824,1.211751962);(279.1074316,0.9077962032);(489.1211344,1.111095834);(605.1684735,1.194065383);(635.1790368,1.06420343);(636.1868614,1.019147048);(648.1868614,2.437045642);(649.189785,0.9677538534);(649.194686,2.510627461);(650.1976109,0.9973499361);(651.1739509,2.021536367)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.053116735);(43.01783932,0.9948743154);(56.02566392,0.8366629996);(57.03348852,0.8653748952);(59.01275342,0.9641080179);(73.02840262,0.8755712892);(85.02840262,0.8358126317);(86.03622722,1.187294542);(87.04405182,1.009014467);(89.02331672,1.041736245);(103.0389659,0.8539349014);(117.0546151,1.353904376);(189.0757417,1.131672185);(204.0628312,1.116654741);(205.0706558,1.223737511);(233.0655699,1.082333161);(234.0733945,1.489957027);(235.0812191,1.649233149);(249.0968683,0.894439443);(264.0839578,0.8772910611);(265.0917824,1.211751962);(279.1074316,0.9077962032);(489.1211344,1.111095834);(605.1684735,1.194065383);(635.1790368,1.06420343);(636.1868614,1.019147048);(648.1868614,2.437045642);(649.189785,0.9677538534);(649.194686,2.510627461);(650.1976109,0.9973499361);(651.1739509,2.021536367)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.061266912);(43.01783932,1.002573749);(56.02566392,0.8431380195);(57.03348852,0.8720721194);(59.01275342,0.9715693477);(73.02840262,0.8823474243);(85.02840262,0.8422810706);(86.03622722,1.196483135);(87.04405182,1.016823332);(89.02331672,1.049798347);(103.0389659,0.8605435903);(117.0546151,1.36438238);(189.0757417,1.14043031);(204.0628312,1.125296645);(205.0706558,1.23320814);(233.0655699,1.090709448);(234.0733945,1.501487955);(235.0812191,1.661996731);(249.0968683,0.9013616006);(264.0839578,0.8840805057);(265.0917824,1.221129834);(279.1074316,0.9148217302);(489.1211344,1.119694718);(605.1684735,1.203306376);(635.1790368,1.072439408);(636.1868614,0.9010150739);(648.1868614,2.455906185);(649.189785,0.9752433987);(649.194686,2.530057462);(650.1976109,1.005068529);(651.1739509,2.037181242)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.063023739);(43.01783932,1.004233415);(56.02566392,0.8445337549);(57.03348852,0.8735157524);(59.01275342,0.973177689);(73.02840262,0.8838080671);(85.02840262,0.8436753873);(86.03622722,1.1984638);(87.04405182,1.018506587);(89.02331672,1.051536189);(103.0389659,0.861968139);(117.0546151,1.366640986);(189.0757417,1.142318185);(204.0628312,1.127159467);(205.0706558,1.2352496);(233.0655699,1.092515014);(234.0733945,1.503973527);(235.0812191,1.66474801);(249.0968683,0.9028537196);(264.0839578,0.8855440175);(265.0917824,1.223151299);(279.1074316,0.9163361312);(489.1211344,1.121548266);(605.1684735,1.205298336);(635.1790368,1.07421473);(636.1868614,0.9025066192);(648.1868614,2.459971706);(649.189785,0.976857822);(649.194686,2.534245733);(650.1976109,1.006732325);(651.1739509,2.040553604)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.068623345);(43.01783932,1.009523336);(56.02566392,0.8489824387);(57.03348852,0.8781171024);(59.01275342,0.9783040203);(73.02840262,0.8884636331);(85.02840262,0.8481195496);(86.03622722,1.204776853);(87.04405182,1.023871694);(89.02331672,1.057075283);(103.0389659,0.8665086605);(117.0546151,1.373839933);(189.0757417,1.148335484);(204.0628312,1.133096916);(205.0706558,1.241756427);(233.0655699,1.098269969);(234.0733945,1.511895889);(235.0812191,1.673517272);(249.0968683,0.9076096109);(264.0839578,0.8902087278);(265.0917824,1.229594397);(279.1074316,0.9211630427);(489.1211344,1.127456158);(605.1684735,1.211647391);(635.1790368,1.079873286);(636.1868614,0.9072606821);(648.1868614,2.472929905);(649.189785,0.9820035389);(649.194686,2.54759518);(650.1976109,1.012035409);(651.1739509,2.051302467)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.039560725);(43.01783932,0.9820680178);(56.02566392,0.8258932419);(57.03348852,0.8542355501);(59.01275342,0.9516977526);(73.02840262,0.8643006932);(73.04679982,1.431084835);(85.02840262,0.8250538202);(86.03622722,1.172011358);(87.04405182,0.9960261532);(89.02331672,1.028326727);(89.04171392,1.346667837);(103.0389659,0.842942815);(117.0546151,1.336476545);(131.0522772,0.9445308957);(161.0628405,0.9533666269);(189.0757417,1.117104987);(205.0706558,0.8039135485);(234.0733945,0.7915475532);(235.0812191,1.06774176);(248.0890437,0.8536535765);(351.1469554,1.358236118);(489.1211344,1.096793501);(605.1684735,0.8965202835);(635.1790368,0.8887512935);(648.1868614,2.033906505);(649.189785,0.8076668012);(649.194686,2.115737175);(650.1976109,0.8404792703);(651.1739509,1.995514592);(652.176862,0.770532454)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9485789721);(43.01783932,0.8961179937);(57.03348852,0.7794733495);(59.01275342,0.8684057165);(73.02840262,0.7886575971);(73.04679982,1.305837119);(86.03622722,1.069437603);(87.04405182,0.9088545211);(89.02331672,0.9383281679);(89.04171392,1.084362634);(117.0546151,1.219508891);(161.0628405,0.8115613669);(189.0757417,1.019336606);(204.0628312,1.00580987);(205.0706558,1.102263056);(217.0706558,0.8970708433);(218.0784804,1.274307969);(219.086305,1.082957539);(233.0655699,0.8410331036);(234.0733945,0.9683116186);(235.0812191,1.119494473);(321.1363921,1.151157352);(327.0499207,0.9343835687);(336.1234816,0.7834230729);(337.1313062,0.9256233922);(489.1211344,1.000802769);(533.1289497,0.8462110553);(635.1790368,0.7934560032);(648.1868614,1.776029642);(649.194686,1.744494623);(651.1739509,1.82086831)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9964700908);(43.01783932,0.9413605033);(56.02566392,0.7916592983);(57.03348852,0.8188267948);(59.01275342,0.9122491102);(73.02840262,0.8284747296);(73.04679982,1.37176521);(85.02840262,0.7908546713);(86.03622722,1.123430538);(87.04405182,0.9547400626);(89.02331672,0.985701752);(89.04171392,1.290847364);(103.0389659,0.8080021528);(117.0546151,1.28107851);(131.0522772,1.328514183);(189.0757417,1.596324321);(205.0706558,1.330161515);(305.1050937,0.7570665813);(306.1129183,1.058994557);(307.1207429,1.609204268);(321.1363921,0.7588101994);(337.1313062,1.028210212);(351.1469554,0.7645076255);(489.1211344,1.504264313);(605.1684735,0.8366597692);(635.1790368,0.8604821855);(648.1868614,1.949599434);(649.189785,0.7741883583);(649.194686,2.028038156);(650.1976109,0.805640724);(651.1739509,1.912798896)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.993795113);(43.01783932,0.9388334647);(56.02566392,0.7895341256);(57.03348852,0.8166286923);(73.02840262,0.8262507276);(73.04679982,1.36808277);(85.02840262,0.9250258402);(86.03622722,1.125941195);(87.04405182,0.9890942697);(89.02331672,0.9576482555);(89.04171392,1.287382145);(129.036628,0.7784689631);(131.0522772,2.171610852);(261.1152655,0.9563663271);(276.102355,0.9438637644);(277.1101796,1.034381813);(305.1050937,0.9153849073);(306.1129183,1.260139818);(307.1207429,1.394855621);(321.1363921,0.7567732085);(336.1234816,0.7424073447);(337.1313062,1.025450029);(351.1469554,0.7624553402);(417.0816106,1.180526011);(605.1684735,0.8345487683);(635.1790368,0.849624915);(648.1868614,1.944365824);(649.189785,0.7721100856);(649.194686,2.022593982);(650.1976109,0.8034780188);(651.1739509,1.907664076)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.937745377);(43.01783932,0.8858835486);(55.01783932,1.02727889);(56.02566392,1.236650192);(57.03348852,1.403609955);(59.01275342,0.8102596837);(71.01275342,0.8016793067);(72.02057802,0.8434653799);(73.02840262,0.9365987674);(73.04679982,1.290923326);(89.02331672,0.9036371911);(89.04171392,1.071978272);(131.0522772,0.7634272806);(158.075751,0.8222262345);(159.0835756,1.226938354);(161.0628405,0.8235783078);(189.0941389,1.070360643);(261.1152655,0.902427563);(276.102355,0.890630141);(277.1101796,0.9760429993);(305.1050937,0.8637574826);(306.1129183,1.189068323);(307.1207429,1.316186197);(337.1313062,0.9676149658);(417.0816106,1.11394471);(533.1289497,0.8954750446);(635.1790368,0.7793361114);(636.1868614,0.7350077777);(648.1868614,1.755745842);(649.194686,1.724570981);(651.1739509,1.800072414)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.438833975);(43.01783932,1.502101511);(59.01275342,0.7382920255);(73.04679982,1.318667208);(89.02331672,0.9230577119);(89.04171392,1.240881513);(131.0522772,0.912217438);(145.0679264,0.7300611778);(158.075751,0.9605411911);(159.0835756,0.8163088369);(161.0628405,0.8507875406);(189.0941389,1.093364302);(261.1152655,0.9218220871);(276.102355,0.9097711208);(277.1101796,0.9970196297);(305.1050937,0.8823209286);(306.1129183,1.214623188);(307.1207429,1.344473016);(321.1363921,0.7294383322);(336.1234816,0.7155913677);(337.1313062,0.9884104651);(351.1469554,0.7349152235);(417.0816106,1.137885056);(533.1289497,0.8716174301);(635.1790368,0.7820096898);(648.1868614,1.874134745);(649.189785,0.7442212366);(649.194686,1.949537278);(650.1976109,0.7744561506);(651.1739509,1.92954151);(652.176862,0.7450581222)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045570759);(43.01783932,0.9877456688);(56.02566392,0.8306679963);(57.03348852,0.8591741605);(59.01275342,0.9571998234);(73.02840262,0.8692974934);(85.02840262,0.8298237217);(86.03622722,1.178787133);(87.04405182,1.001784501);(89.02331672,1.034271815);(103.0389659,0.8478161385);(117.0546151,1.344203145);(189.0757417,1.12356333);(204.0628312,1.108653492);(205.0706558,1.214968974);(233.0655699,1.074577839);(234.0733945,1.479280927);(235.0812191,1.637415776);(249.0968683,0.8880304499);(264.0839578,0.8710049425);(265.0917824,1.203069306);(279.1074316,0.9012915039);(561.1606582,0.9868371263);(677.2079973,1.053698843);(707.2185606,0.9388561521);(720.2263852,2.149710718);(721.2289951,1.037272948);(721.2342098,2.120812007);(722.2368208,1.023646985);(723.2134747,3.335900115);(724.216067,1.573038432)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.047082897);(43.01783932,0.9891741781);(56.02566392,0.8318693348);(57.03348852,0.8604167255);(59.01275342,0.9585841563);(73.02840262,0.8705546992);(86.03622722,1.180491932);(87.04405182,1.003233313);(89.02331672,1.035767612);(103.0389659,0.8490422772);(117.0546151,1.346147175);(189.0757417,1.125188263);(204.0628312,1.110256862);(205.0706558,1.216726101);(233.0655699,1.076131928);(234.0733945,1.481420311);(235.0812191,1.639783859);(249.0968683,0.8893147478);(264.0839578,0.8722646177);(265.0917824,1.204809224);(279.1074316,0.9025949804);(561.1606582,0.9882643217);(677.2079973,1.055222736);(707.2185606,0.9402139558);(708.2263852,0.9004054485);(720.2263852,2.152819698);(721.2289951,1.038773086);(721.2342098,2.123879193);(722.2368208,1.025127416);(723.2134747,3.3407246);(724.216067,1.575313411)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.040213955);(43.01783932,0.9826851211);(56.02566392,0.8264122095);(57.03348852,0.8547723271);(59.01275342,0.9522957721);(73.02840262,0.8648437949);(86.03622722,1.172747817);(87.04405182,0.9966520273);(89.02331672,1.028972898);(103.0389659,0.8434724961);(117.0546151,1.337316348);(189.0757417,1.117806944);(204.0628312,1.102973493);(205.0706558,1.208744287);(233.0655699,1.069072422);(234.0733945,1.471702082);(235.0812191,1.629026754);(249.0968683,0.8834807762);(264.0839578,0.8665424962);(265.0917824,1.196905585);(279.1074316,0.8966738895);(561.1606582,0.9817812334);(677.2079973,1.048300395);(707.2185606,0.9340460816);(708.2263852,0.8944987211);(720.2263852,2.138697039);(721.2289951,1.031958656);(721.2342098,2.109946385);(722.2368208,1.018402503);(723.2134747,3.318809196);(724.216067,1.564979236)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.030246646);(43.01783932,0.9732690526);(56.02566392,0.8184935447);(57.03348852,0.8465819163);(59.01275342,0.9431708937);(73.02840262,0.8565568795);(85.02840262,0.817661644);(86.03622722,1.161510571);(87.04405182,0.9871021282);(89.02331672,1.019113301);(89.04171392,1.334602192);(103.0389659,0.83539036);(117.0546151,1.32450221);(131.0522772,0.9360682491);(161.0628405,0.9448248155);(189.0757417,1.107096141);(205.0706558,0.7967107812);(234.0733945,0.7844555807);(235.0812191,1.058175189);(248.0890437,0.8460051571);(351.1469554,1.346066826);(561.1606582,0.9723738259);(677.2079973,0.7897014692);(707.2185606,0.7826526843);(708.2263852,0.74813875);(720.2263852,1.790860573);(721.2289951,0.8641214891);(721.2342098,1.862909258);(722.2368208,0.8991657156);(723.2134747,3.287008434);(724.216067,1.549983638)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9464423497);(43.01783932,0.8940995368);(57.03348852,0.7777176283);(59.01275342,0.8664496801);(73.02840262,0.7868811889);(86.03622722,1.067028753);(87.04405182,0.9068073759);(89.02331672,0.9362146349);(89.04171392,1.081920167);(103.0389659,0.767436437);(117.0546151,1.216762014);(161.0628405,0.8097333692);(189.0757417,1.017040605);(204.0628312,1.003544338);(205.0706558,1.099780269);(217.0706558,0.8950502402);(218.0784804,1.27143766);(219.086305,1.080518236);(233.0655699,0.8391387225);(234.0733945,0.9661305495);(235.0812191,1.116972872);(321.1363921,1.148564433);(336.1234816,0.7816584551);(337.1313062,0.923538476);(399.0894445,0.829179224);(561.1606582,0.8932771314);(720.2263852,1.57438276);(721.2289951,0.7596671656);(721.2342098,1.546425295);(723.2134747,3.019630297);(724.216067,1.423901899)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9945268133);(43.01783932,0.9395246984);(56.02566392,0.7901154349);(57.03348852,0.8172299504);(59.01275342,0.9104700772);(73.02840262,0.8268590702);(85.02840262,0.7893123771);(86.03622722,1.121239668);(87.04405182,0.9528781654);(89.02331672,0.9837794744);(89.04171392,1.288330004);(103.0389659,0.8064264182);(117.0546151,1.2785802);(131.0522772,1.325944129);(189.0757417,1.593211231);(205.0706558,1.327567486);(305.1050937,0.7555901793);(306.1129183,1.056929347);(307.1207429,1.60606606);(321.1363921,0.757330397);(336.1234816,0.742953956);(337.1313062,1.026205036);(351.1469554,0.7630167122);(561.1606582,1.343053852);(707.2185606,0.7631178276);(720.2263852,1.728769383);(721.2289951,0.8341614061);(721.2342098,1.709098439);(722.2368208,0.8249262352);(723.2134747,3.173044082);(724.216067,1.496243927)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9919503322);(43.01783932,0.9370907091);(56.02566392,0.7880685143);(57.03348852,0.8151127853);(73.02840262,0.8247169593);(85.02840262,0.9233087157);(86.03622722,1.123851111);(87.04405182,0.9872582151);(89.02331672,0.9558705741);(89.04171392,1.284992378);(129.036628,0.7770364063);(131.0522772,2.167630469);(261.1152655,0.9545910253);(276.102355,0.9421116711);(277.1101796,1.032461691);(305.1050937,0.9136856793);(306.1129183,1.257800622);(307.1207429,1.392266352);(321.1363921,0.7553684112);(336.1234816,0.7410292148);(337.1313062,1.023546487);(351.1469554,0.7610399952);(489.1211344,1.046561929);(677.2079973,0.7403827146);(707.2185606,0.7535599298);(720.2263852,1.724290729);(721.2289951,0.8320003773);(721.2342098,1.704670745);(722.2368208,0.8227891316);(723.2134747,3.164823803);(724.216067,1.492367668)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9300008977);(43.01783932,0.8785673762);(55.01783932,1.018794988);(56.02566392,1.226437172);(57.03348852,1.392018079);(59.01275342,0.8035680598);(71.01275342,0.7950585448);(72.02057802,0.8364995229);(73.02840262,0.9288637575);(89.02331672,0.8961743982);(89.04171392,1.063125215);(131.0522772,0.7571224275);(158.075751,0.8154357834);(159.0835756,1.21680554);(161.0628405,0.8167766905);(189.0941389,1.061520945);(261.1152655,0.89497476);(276.102355,0.8832747683);(277.1101796,0.9679822346);(305.1050937,0.8566240409);(306.1129183,1.179248264);(307.1207429,1.30531632);(337.1313062,0.959623805);(489.1211344,0.981201883);(605.1684735,0.7933954735);(708.2263852,0.7458475336);(720.2263852,1.547032823);(721.2289951,0.7464703435);(721.2342098,1.519561031);(723.2134747,2.967173741);(724.216067,1.399166093)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.428387456);(43.01783932,1.491195644);(59.01275342,0.7329317255);(89.02331672,0.916355938);(89.04171392,1.23187221);(131.0522772,0.9055943688);(145.0679264,0.7247606371);(158.075751,0.9535672719);(159.0835756,0.8103821031);(161.0628405,0.8446104774);(189.0941389,1.085426033);(261.1152655,0.9151292844);(276.102355,0.9031658129);(277.1101796,0.9897808622);(305.1050937,0.8759149202);(306.1129183,1.20580453);(307.1207429,1.334711595);(321.1363921,0.7241423136);(336.1234816,0.7103958837);(337.1313062,0.9812342037);(351.1469554,0.7295794405);(489.1211344,1.003298213);(605.1684735,0.7730347996);(707.2185606,0.6898345862);(708.2263852,0.6932488308);(720.2263852,1.653010451);(721.2289951,0.7976063986);(721.2342098,1.634201535);(722.2368208,0.7887759357);(723.2134747,3.114064778);(724.216067,1.46843233)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.053695202);(43.01783932,0.9954207904);(56.02566392,0.8371225706);(57.03348852,0.8658502375);(59.01275342,0.9646375933);(73.02840262,0.8760522322);(85.02840262,0.8362717357);(86.03622722,1.187946712);(87.04405182,1.009568709);(89.02331672,1.042308461);(103.0389659,0.8544039598);(117.0546151,1.354648063);(189.0757417,1.132293801);(204.0628312,1.117268108);(205.0706558,1.224409699);(233.0655699,1.082927677);(234.0733945,1.490775446);(235.0812191,1.650139057);(249.0968683,0.8949307501);(264.0839578,0.8777729487);(265.0917824,1.212417566);(279.1074316,0.9082948471);(561.1606582,0.9945051882);(677.2079973,1.061886443);(707.2185606,0.9461513854);(720.2263852,2.166414705);(721.2289951,1.045332914);(721.2342098,2.137291441);(722.2368208,1.031601072);(723.2134747,3.361821199);(724.216067,1.585261479)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.044826245);(43.01783932,0.9870423298);(56.02566392,0.8300765068);(57.03348852,0.8585623727);(59.01275342,0.956518235);(73.02840262,0.8686784972);(85.02840262,0.8292328333);(86.03622722,1.17794776);(87.04405182,1.001071165);(89.02331672,1.033535346);(103.0389659,0.8472124384);(117.0546151,1.343245985);(189.0757417,1.12276328);(204.0628312,1.107864059);(205.0706558,1.214103838);(233.0655699,1.07381267);(234.0733945,1.478227583);(235.0812191,1.63624983);(249.0968683,0.8873981146);(264.0839578,0.8703847305);(265.0917824,1.202212643);(279.1074316,0.9006497259);(561.1606582,0.9861344343);(677.2079973,1.052948541);(707.2185606,0.9381876256);(720.2263852,2.148179984);(721.2289951,1.036534343);(721.2342098,2.119301851);(722.2368208,1.022918082);(723.2134747,3.333524738);(724.216067,1.571918327)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.036467461);(43.01783932,0.9791458264);(56.02566392,0.8234357562);(57.03348852,0.8516937305);(59.01275342,0.9488659295);(73.02840262,0.8617289242);(85.02840262,0.8225988322);(86.03622722,1.168523981);(87.04405182,0.9930624287);(89.02331672,1.025266891);(89.04171392,1.342660761);(103.0389659,0.8404345975);(117.0546151,1.332499793);(131.0522772,0.9417203978);(161.0628405,0.9505298379);(189.0757417,1.113780986);(205.0706558,0.8015214644);(218.0784804,0.7510709274);(234.0733945,0.7891922648);(235.0812191,1.064564642);(248.0890437,0.8511134886);(351.1469554,1.35419462);(561.1606582,0.9782451942);(677.2079973,0.7944698289);(707.2185606,0.7873784822);(720.2263852,1.801674112);(721.2289951,0.8693392103);(721.2342098,1.781173615);(722.2368208,0.8597145788);(723.2134747,3.306855983);(724.216067,1.559342718)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9487245862);(43.01783932,0.8962555547);(57.03348852,0.7795930046);(59.01275342,0.8685390235);(73.02840262,0.7887786621);(86.03622722,1.06960177);(87.04405182,0.9089940373);(89.02331672,0.9384722084);(89.04171392,1.084529092);(103.0389659,0.7692870214);(117.0546151,1.219696095);(161.0628405,0.8116859478);(189.0757417,1.019493082);(204.0628312,1.00596427);(205.0706558,1.102432262);(217.0706558,0.8972085506);(218.0784804,1.274503585);(219.086305,1.083123781);(233.0655699,0.8411622087);(234.0733945,0.9684602619);(235.0812191,1.119666324);(321.1363921,1.151334063);(336.1234816,0.7835433343);(337.1313062,0.9257654825);(399.0894445,0.831178694);(561.1606582,0.8954311661);(720.2263852,1.578179203);(721.2289951,0.7614990153);(721.2342098,1.550154321);(723.2134747,3.026911787);(724.216067,1.427335474)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9987421987);(43.01783932,0.9435069527);(56.02566392,0.7934644055);(57.03348852,0.8206938482);(59.01275342,0.9143291811);(73.02840262,0.8303637818);(85.02840262,0.7926579439);(86.03622722,1.125992136);(87.04405182,0.9569170195);(89.02331672,0.9879493064);(89.04171392,1.293790699);(103.0389659,0.8098445243);(117.0546151,1.283999569);(131.0522772,1.331519029);(189.0757417,1.59996419);(205.0706558,1.333194492);(305.1050937,0.7587928117);(306.1129183,1.061409231);(307.1207429,1.612873506);(321.1363921,0.7605404055);(336.1234816,0.7461030288);(337.1313062,1.030554692);(351.1469554,0.7662508226);(561.1606582,1.348746499);(707.2185606,0.7663523666);(720.2263852,1.736096917);(721.2289951,0.8376970693);(721.2342098,1.716342596);(722.2368208,0.8284227544);(723.2134747,3.186493296);(724.216067,1.502585883)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.996143868);(43.01783932,0.9410523222);(56.02566392,0.7914001261);(57.03348852,0.8185587286);(73.02840262,0.8282035049);(85.02840262,0.9272120645);(86.03622722,1.128602266);(87.04405182,0.9914319146);(89.02331672,0.9599115803);(89.04171392,1.290424769);(129.036628,0.7802928143);(131.0522772,2.176678371);(261.1152655,0.9586266222);(276.102355,0.9460945106);(277.1101796,1.036826491);(305.1050937,0.9175483461);(306.1129183,1.263118057);(307.1207429,1.39815225);(321.1363921,0.7585617813);(336.1234816,0.7441619649);(337.1313062,1.027873598);(351.1469554,0.7642573422);(489.1211344,1.050986339);(677.2079973,0.7435127316);(707.2185606,0.7567456543);(720.2263852,1.731580282);(721.2289951,0.8355177141);(721.2342098,1.711877354);(722.2368208,0.8262675272);(723.2134747,3.178203306);(724.216067,1.498676751)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9337032344);(43.01783932,0.8820649558);(55.01783932,1.022850814);(56.02566392,1.231319623);(57.03348852,1.397559707);(59.01275342,0.8067670669);(71.01275342,0.7982236755);(72.02057802,0.8398296303);(73.02840262,0.9325615672);(89.02331672,0.8997420714);(89.04171392,1.06735752);(131.0522772,0.7601365344);(158.075751,0.818682036);(159.0835756,1.221649647);(161.0628405,0.8200282812);(189.0941389,1.065746864);(261.1152655,0.8985376575);(276.102355,0.8867910881);(277.1101796,0.9718357751);(305.1050937,0.860034264);(306.1129183,1.183942856);(307.1207429,1.310512788);(337.1313062,0.9634440706);(489.1211344,0.985108051);(605.1684735,0.7965539835);(720.2263852,1.553191566);(721.2289951,0.7494420445);(721.2342098,1.525610409);(722.2368208,0.7363625304);(723.2134747,2.978986069);(724.216067,1.404736178)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.43417562);(43.01783932,1.497238321);(59.01275342,0.7359017381);(89.02331672,0.9200692288);(89.04171392,1.236864047);(131.0522772,0.9092640513);(145.0679264,0.7276975385);(158.075751,0.9574313519);(159.0835756,0.813665963);(161.0628405,0.8480330387);(175.0784897,0.6874167445);(189.0941389,1.089824435);(261.1152655,0.9188376045);(276.102355,0.9068256542);(277.1101796,0.9937916882);(305.1050937,0.8794643345);(306.1129183,1.210690735);(307.1207429,1.340120162);(321.1363921,0.7270767094);(336.1234816,0.7132745757);(337.1313062,0.9852103966);(351.1469554,0.7325358688);(489.1211344,1.007363814);(605.1684735,0.7761673193);(707.2185606,0.692629959);(720.2263852,1.65970884);(721.2289951,0.8008384883);(721.2342098,1.640823706);(722.2368208,0.7919722422);(723.2134747,3.126683705);(724.216067,1.474382764)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.049390994);(43.01783932,0.9913546261);(56.02566392,0.833703034);(57.03348852,0.862313352);(59.01275342,0.9606971743);(73.02840262,0.8724736729);(85.02840262,0.8328556746);(86.03622722,1.183094104);(87.04405182,1.005444752);(89.02331672,1.038050766);(103.0389659,0.8509138309);(117.0546151,1.349114502);(189.0757417,1.127668529);(204.0628312,1.112704214);(205.0706558,1.219408145);(233.0655699,1.078504058);(234.0733945,1.484685822);(235.0812191,1.643398454);(249.0968683,0.8912750745);(264.0839578,0.8741873606);(265.0917824,1.207464998);(279.1074316,0.9045845809);(561.1606582,0.9904427641);(677.2079973,1.057548775);(707.2185606,0.9422864802);(720.2263852,2.157565183);(721.2289951,1.041062865);(721.2342098,2.128560884);(722.2368208,1.027387116);(723.2134747,3.348088598);(724.216067,1.578785892)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.039643527);(43.01783932,0.9821462405);(56.02566392,0.8259590251);(57.03348852,0.8543035908);(59.01275342,0.9517735563);(73.02840262,0.8643695356);(85.02840262,0.8251195366);(86.03622722,1.17210471);(87.04405182,0.9961054876);(89.02331672,1.028408635);(89.04171392,1.3467751);(103.0389659,0.8430099563);(117.0546151,1.336582996);(131.0522772,0.9446061285);(161.0628405,0.9534425635);(189.0757417,1.117193966);(205.0706558,0.803977581);(218.0784804,0.7533724475);(234.0733945,0.7916106008);(235.0812191,1.067826806);(248.0890437,0.8537215709);(351.1469554,1.358344303);(561.1606582,0.9812428485);(677.2079973,0.7969043371);(707.2185606,0.7897912602);(720.2263852,1.807195014);(721.2289951,0.8720031421);(721.2342098,1.879900855);(722.2368208,0.907367007);(723.2134747,3.316989241);(724.216067,1.56412104)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9528888339);(43.01783932,0.9001894995);(57.03348852,0.7830148811);(59.01275342,0.8723513117);(73.02840262,0.7922408573);(86.03622722,1.074296585);(87.04405182,0.9129838952);(89.02331672,0.9425914552);(89.04171392,1.089289428);(103.0389659,0.7726636617);(117.0546151,1.225049721);(161.0628405,0.8152486902);(189.0757417,1.023967954);(204.0628312,1.01037976);(205.0706558,1.107271181);(217.0706558,0.9011466783);(218.0784804,1.280097778);(219.086305,1.087877949);(233.0655699,0.8448543316);(234.0733945,0.9727111356);(235.0812191,1.124580888);(321.1363921,1.156387627);(336.1234816,0.78698255);(337.1313062,0.9298289555);(399.0894445,0.8348269962);(561.1606582,0.8993614924);(720.2263852,1.585106323);(721.2289951,0.7648414716);(721.2342098,1.556958432);(723.2134747,3.040197846);(724.216067,1.433600494)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.001733207);(43.01783932,0.9463325441);(56.02566392,0.7958406531);(57.03348852,0.8231516419);(59.01275342,0.9170673915);(73.02840262,0.8328505348);(85.02840262,0.7950317763);(86.03622722,1.12936423);(87.04405182,0.959782771);(89.02331672,0.9909079926);(89.04171392,1.297665311);(103.0389659,0.8122698267);(117.0546151,1.28784486);(131.0522772,1.335474453);(189.0757417,1.604755724);(205.0706558,1.33718711);(305.1050937,0.7610652257);(306.1129183,1.064587913);(307.1207429,1.6177037);(321.1363921,0.7628180531);(336.1234816,0.7483374397);(337.1313062,1.033640972);(351.1469554,0.7685455717);(561.1606582,1.352785692);(707.2185606,0.7686474197);(720.2263852,1.741296138);(721.2289951,0.8402057838);(721.2342098,1.721482656);(722.2368208,0.8309036944);(723.2134747,3.196036128);(724.216067,1.50708579)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9974984484);(43.01783932,0.9423319878);(56.02566392,0.7924762911);(57.03348852,0.8196718245);(73.02840262,0.829329716);(85.02840262,0.9284729098);(86.03622722,1.130136967);(87.04405182,0.9927800876);(89.02331672,0.9612168912);(89.04171392,1.29217952);(129.036628,0.7813446379);(131.0522772,2.179600791);(261.1152655,0.9599301857);(276.102355,0.9473810327);(277.1101796,1.038236393);(305.1050937,0.9187960504);(306.1129183,1.264835676);(307.1207429,1.400053491);(321.1363921,0.7595932918);(336.1234816,0.7451738943);(337.1313062,1.029271325);(351.1469554,0.7652965977);(489.1211344,1.052415496);(677.2079973,0.7445237782);(707.2185606,0.7577746953);(720.2263852,1.733934927);(721.2289951,0.8366538712);(721.2342098,1.714205206);(722.2368208,0.8273911057);(723.2134747,3.182525103);(724.216067,1.500714688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.936224701);(43.01783932,0.8844469733);(55.01783932,1.025613024);(56.02566392,1.234644803);(57.03348852,1.401333819);(59.01275342,0.8089457424);(71.01275342,0.8003792795);(72.02057802,0.8420975912);(73.02840262,0.9350799508);(89.02331672,0.9021718259);(89.04171392,1.07023992);(131.0522772,0.762189284);(158.075751,0.8208928878);(159.0835756,1.224948714);(161.0628405,0.8222427685);(189.0941389,1.068624914);(261.1152655,0.9009641595);(276.102355,0.8891858685);(277.1101796,0.9744602187);(305.1050937,0.8623567876);(306.1129183,1.187140095);(307.1207429,1.31405183);(337.1313062,0.9660458524);(489.1211344,0.9877683364);(605.1684735,0.7987050785);(720.2263852,1.557385962);(721.2289951,0.7514659136);(721.2342098,1.529730321);(722.2368208,0.7383510782);(723.2134747,2.987030825);(724.216067,1.408529669)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.43821006);(43.01783932,1.501450161);(59.01275342,0.7379718832);(89.02331672,0.9226574505);(89.04171392,1.240343436);(131.0522772,0.9118218772);(145.0679264,0.7297446046);(158.075751,0.9601246759);(159.0835756,0.8159548645);(161.0628405,0.8504186174);(175.0784897,0.6893504979);(189.0941389,1.092890191);(261.1152655,0.9214223615);(276.102355,0.9093766208);(277.1101796,0.9965872966);(305.1050937,0.8819383317);(306.1129183,1.214096496);(307.1207429,1.343890018);(321.1363921,0.7291220291);(336.1234816,0.715281069);(337.1313062,0.9879818651);(351.1469554,0.7345965455);(489.1211344,1.010197602);(605.1684735,0.7783507344);(707.2185606,0.6945783775);(720.2263852,1.664377721);(721.2289951,0.8030913052);(721.2342098,1.645439463);(722.2368208,0.7942001177);(723.2134747,3.135479293);(724.216067,1.47853031)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.044869007);(43.01783932,0.9870827264);(56.02566392,0.8301104793);(57.03348852,0.8585975111);(59.01275342,0.9565573823);(73.02840262,0.8687140495);(85.02840262,0.8292667713);(86.03622722,1.17799597);(87.04405182,1.001112136);(89.02331672,1.033577646);(89.04171392,1.353544292);(103.0389659,0.8472471122);(117.0546151,1.34330096);(131.0522772,0.9493539294);(161.0628405,0.9582347784);(189.0757417,1.122809231);(205.0706558,0.8080185515);(218.0784804,0.7571590653);(234.0733945,0.7955894121);(235.0812191,1.073193942);(248.0890437,0.8580125658);(351.1469554,1.365171644);(561.1606582,0.9861747937);(677.2079973,0.8009097559);(707.2185606,0.7937609271);(720.2263852,1.816278379);(721.2289951,0.8763860242);(721.2342098,1.889349656);(722.2368208,0.9119276358);(723.2134747,3.333661169);(724.216067,1.571982661)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9572999615);(43.01783932,0.9043566705);(57.03348852,0.7866396256);(59.01275342,0.8763896138);(73.02840262,0.7959083109);(86.03622722,1.079269735);(87.04405182,0.9172102942);(89.02331672,0.9469549141);(89.04171392,1.094331983);(103.0389659,0.7762404882);(117.0546151,1.23072074);(161.0628405,0.819022652);(189.0757417,1.028708122);(204.0628312,1.015057026);(205.0706558,1.112396977);(217.0706558,0.9053182804);(218.0784804,1.286023627);(219.086305,1.09291397);(233.0655699,0.8487653442);(234.0733945,0.9772140249);(235.0812191,1.129786815);(321.1363921,1.161740794);(336.1234816,0.7906256617);(337.1313062,0.934133334);(399.0894445,0.8386915901);(561.1606582,0.9035248304);(720.2263852,1.592444121);(721.2289951,0.7683820875);(721.2342098,1.564165927);(723.2134747,3.054271577);(724.216067,1.44023694)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.003319098);(43.01783932,0.9478307276);(56.02566392,0.7971005859);(57.03348852,0.8244548119);(59.01275342,0.918519244);(73.02840262,0.8341690596);(85.02840262,0.7962904285);(86.03622722,1.131152179);(87.04405182,0.9613022482);(89.02331672,0.9924767456);(89.04171392,1.299719706);(103.0389659,0.8135557692);(117.0546151,1.289883707);(131.0522772,1.337571621);(189.0757417,1.607296288);(205.0706558,1.339304074);(305.1050937,0.7622701038);(306.1129183,1.066273312);(307.1207429,1.620264763);(321.1363921,0.7640257062);(336.1234816,0.7495221679);(337.1313062,1.035277378);(351.1469554,0.7697622923);(561.1606582,1.35492735);(707.2185606,0.7698643016);(720.2263852,1.744052865);(721.2289951,0.841535953);(721.2342098,1.724208016);(722.2368208,0.832219137);(723.2134747,3.201095923);(724.216067,1.509471728)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.002216589);(43.01783932,0.9467891929);(56.02566392,0.7962246828);(57.03348852,0.8235488503);(73.02840262,0.8332524233);(85.02840262,0.9328645618);(86.03622722,1.135482484);(87.04405182,0.9974759109);(89.02331672,0.9657634214);(89.04171392,1.298291494);(129.036628,0.7850080583);(131.0522772,2.189779113);(261.1152655,0.9644706299);(276.102355,0.9518621197);(277.1101796,1.043147223);(305.1050937,0.9231419312);(306.1129183,1.270818315);(307.1207429,1.406675707);(321.1363921,0.7631861478);(336.1234816,0.7486985469);(337.1313062,1.034139751);(351.1469554,0.7689164302);(489.1211344,1.057393393);(677.2079973,0.7480453557);(707.2185606,0.7613589493);(720.2263852,1.742136393);(721.2289951,0.8406112216);(721.2342098,1.722313351);(722.2368208,0.8313046435);(723.2134747,3.197578362);(724.216067,1.507813028)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9417264895);(43.01783932,0.8896444864);(55.01783932,1.031640109);(56.02566392,1.241900277);(57.03348852,1.409568853);(59.01275342,0.8136995673);(71.01275342,0.805082763);(72.02057802,0.8470462352);(73.02840262,0.9405750121);(89.02331672,0.9074735004);(89.04171392,1.076529258);(131.0522772,0.7666683415);(158.075751,0.825716921);(159.0835756,1.232147208);(161.0628405,0.8270747344);(189.0941389,1.074904762);(261.1152655,0.906258737);(276.102355,0.89441123);(277.1101796,0.9801867009);(305.1050937,0.8674244862);(306.1129183,1.194116405);(307.1207429,1.321773945);(337.1313062,0.9717228869);(489.1211344,0.9935730246);(605.1684735,0.8033987235);(720.2263852,1.566538047);(721.2289951,0.7558819544);(721.2342098,1.538719886);(722.2368208,0.7426900488);(723.2134747,3.004584316);(724.216067,1.41680699)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.449218377);(43.01783932,1.512942529);(59.01275342,0.7436204519);(89.02331672,0.9297196355);(89.04171392,1.249837246);(131.0522772,0.9188011248);(145.0679264,0.7353302002);(158.075751,0.9674736418);(159.0835756,0.8222003288);(161.0628405,0.8569278734);(175.0784897,0.6946269097);(189.0941389,1.101255368);(261.1152655,0.9284750929);(276.102355,0.9163371519);(277.1101796,1.004215354);(305.1050937,0.8886888452);(306.1129183,1.223389408);(307.1207429,1.354176392);(321.1363921,0.7347028594);(336.1234816,0.7207559581);(337.1313062,0.9955440548);(351.1469554,0.7402192787);(489.1211344,1.017929835);(605.1684735,0.78430837);(707.2185606,0.6998948045);(720.2263852,1.677117166);(721.2289951,0.8092383096);(721.2342098,1.65803395);(722.2368208,0.8002790673);(723.2134747,3.159478812);(724.216067,1.489847246)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.060260196);(43.01783932,1.001622709);(56.02566392,0.8423382206);(57.03348852,0.8712448737);(59.01275342,0.9706477191);(72.02057802,0.7273284864);(73.02840262,0.8815104314);(73.04679982,1.459580237);(85.02840262,0.8414820845);(86.03622722,1.195348154);(87.04405182,1.015858776);(89.02331672,1.048802511);(89.04171392,0.951189618);(103.0389659,0.8597272805);(117.0546151,1.36308813);(131.0522772,0.7806745041);(146.0573538,0.739378644);(189.0757417,1.139348501);(203.091801,0.7862527976);(205.0706558,0.819920873);(218.0784804,0.7052132545);(233.1023643,0.8073165772);(321.1363921,1.302199528);(423.1864792,1.237726635);(561.1606582,1.000701403);(649.194686,0.8141297512);(720.2263852,1.426836037);(721.2342098,1.498968796);(722.2368208,0.7235034903);(723.2134747,3.382766857);(724.216067,1.59513837)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.050150448);(43.01783932,0.9920720782);(56.02566392,0.8343063922);(57.03348852,0.8629374158);(59.01275342,0.9613924394);(72.02057802,0.7203932941);(73.02840262,0.8731050898);(73.04679982,1.445662908);(85.02840262,0.8334584196);(86.03622722,1.18395032);(87.04405182,1.006172401);(89.02331672,1.038802013);(89.04171392,1.360385976);(103.0389659,0.8515296447);(117.0546151,1.350090868);(131.0522772,0.7071651995);(146.0573538,0.7323285515);(189.0757417,1.682319134);(205.0706558,1.401818001);(233.1023643,1.32103037);(307.1207429,1.155796904);(320.1285675,0.7731710013);(423.1864792,1.225924715);(561.1606582,1.418170516);(649.194686,0.7090288078);(720.2263852,1.491791407);(721.2289951,0.7198153956);(721.2342098,1.573486187);(722.2368208,0.7594706116);(723.2134747,3.350511639);(724.216067,1.579928473)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.082805982);(43.01783932,1.022921605);(56.02566392,0.8602500286);(57.03348852,0.889771364);(59.01275342,0.717559696);(72.02057802,0.7427946827);(73.02840262,0.9002552126);(73.04679982,1.49061732);(85.02840262,1.007877278);(86.03622722,1.226787942);(87.04405182,1.0776841);(89.04171392,1.402688612);(129.036628,0.8475371265);(131.0522772,2.363450311);(217.089053,0.7216404077);(261.1152655,1.042024827);(277.1101796,0.750036488);(306.1129183,0.7389285443);(307.1207429,0.9967675032);(320.1285675,0.7972135683);(423.1864792,1.264046136);(489.1211344,1.142419616);(575.1579102,0.8623323617);(605.1684735,0.8001343367);(649.194686,0.7310768057);(720.2263852,1.538180232);(721.2289951,0.7421988138);(721.2342098,1.622415398);(722.2368208,0.7830871506);(723.2134747,3.454699329);(724.216067,1.629058014)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9865129688);(43.01783932,0.931954058);(55.01783932,1.080702686);(56.02566392,1.300962374);(57.03348852,1.476604905);(59.01275342,0.7191898525);(71.01275342,0.8433707616);(72.02057802,0.887329926);(73.02840262,0.9853067296);(73.04679982,1.358057991);(89.04171392,1.277948709);(131.0522772,0.8031294331);(158.075751,0.8649862356);(159.0471913,1.134913804);(159.0835756,1.29074547);(160.0550159,1.180113738);(161.0628405,1.771125894);(189.0941389,1.126024912);(261.1152655,0.9493584465);(307.1207429,0.9081258184);(320.1285675,0.7263180449);(423.1864792,1.15163559);(489.1211344,1.040825213);(575.1579102,0.7856458794);(605.1684735,1.350987784);(606.1762981,0.748091984);(649.194686,0.7934558252);(720.2263852,1.327591339);(721.2342098,1.306204173);(723.2134747,3.147475861);(724.216067,1.484187273)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.55530055);(43.01783932,1.623689283);(59.01275342,0.798053155);(73.04679982,1.425406871);(89.04171392,1.341324805);(131.0522772,0.9860569792);(145.0679264,0.7891560604);(157.0679264,0.7309211061);(158.075751,1.038292304);(159.0471913,0.7090192972);(159.0835756,0.8823850458);(161.0628405,0.919654632);(175.0784897,0.7454733063);(189.0941389,1.181866796);(261.1152655,0.9964390777);(277.1101796,0.717224434);(306.1129183,0.7066024326);(307.1207429,0.9531616391);(320.1285675,0.7623376454);(423.1864792,1.208747559);(489.1211344,1.092441869);(575.1579102,1.081255855);(576.1657348,0.8153221637);(605.1684735,1.376361818);(606.1762981,0.7010575562);(720.2263852,1.470889036);(721.2289951,0.7097296367);(721.2342098,1.458547437);(722.2368208,0.703993415);(723.2134747,3.390751327);(724.216067,1.598903435)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.021162837);(43.01783932,0.9646876222);(56.02566392,0.8112767887);(57.03348852,0.8391175017);(59.01275342,0.9348548424);(72.02057802,0.7005080671);(73.02840262,0.8490045144);(73.04679982,1.405757852);(85.02840262,0.8104522228);(86.03622722,1.151269393);(87.04405182,0.9783987299);(89.02331672,1.010127657);(89.04171392,1.167336465);(103.0389659,0.8280246227);(117.0546151,1.312823915);(146.0573538,0.7121138722);(189.0757417,0.9688859409);(203.091801,1.00718986);(205.0706558,1.363123208);(233.1023643,0.7775465771);(286.047182,0.7292645461);(291.1258288,0.8864842689);(307.1207429,1.651276023);(393.1759159,1.091245656);(409.17083,0.8284698776);(561.1606582,1.37902434);(649.194686,0.7841085136);(720.2263852,1.374221102);(721.2342098,1.443693948);(723.2134747,3.258026485);(724.216067,1.536317245)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9550715499);(43.01783932,0.9022515008);(57.03348852,0.7848084787);(73.02840262,0.7940555882);(73.04679982,1.314774962);(85.02840262,0.8889818951);(86.03622722,1.082068515);(87.04405182,0.9505538766);(89.04171392,1.091784588);(131.0522772,2.088021061);(160.0550159,1.018850203);(161.0628405,1.15510171);(261.1152655,0.9191011893);(276.102355,0.9070857932);(277.1101796,0.994076775);(289.1101796,0.8093271606);(290.1180042,1.149672114);(291.1258288,0.977042042);(305.1050937,0.7589234031);(306.1129183,0.8737802164);(307.1207429,1.010208987);(327.0499207,0.9407789857);(393.1759159,1.028088637);(409.17083,0.8264660747);(489.1211344,1.007652794);(605.1684735,0.9737642235);(649.194686,0.7681673822);(720.2263852,1.28527932);(721.2342098,1.26457379);(723.2134747,3.047161815);(724.216067,1.436884343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9320957305);(43.01783932,0.8805463546);(55.01783932,1.02108983);(56.02566392,1.22919973);(57.03348852,1.395153608);(72.02057802,0.8383837432);(73.02840262,0.9309560289);(73.04679982,1.283145884);(89.04171392,1.065519911);(158.075751,0.8172725576);(159.0835756,1.219546402);(161.0628405,0.818616485);(189.0941389,1.063912028);(261.1152655,0.8969906962);(276.102355,0.8852643502);(277.1101796,0.9701626206);(290.1180042,1.122014857);(291.1258288,0.9535376862);(306.1129183,0.8527599939);(307.1207429,0.9859067455);(327.0499207,0.9181469974);(393.1759159,1.003356272);(409.17083,0.8065840718);(489.1211344,0.9834120464);(605.1684735,1.538036686);(606.1762981,0.8652668724);(649.194686,0.8700537535);(720.2263852,1.184630861);(721.2342098,1.155325871);(723.2134747,2.973857318);(724.216067,1.402317723)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.375761761);(43.01783932,1.436255923);(73.04679982,1.260862581);(89.04171392,1.047015933);(131.0522772,0.8722297988);(158.075751,0.9184352491);(159.0471913,1.083879313);(159.0835756,0.780525413);(160.0550159,1.054403577);(161.0628405,1.597102977);(189.0941389,1.045435973);(261.1152655,0.881413422);(276.102355,0.8698907175);(277.1101796,0.9533146319);(289.1101796,0.77614068);(290.1180042,1.10252978);(291.1258288,0.9369784085);(306.1129183,0.8379508367);(307.1207429,0.968785342);(327.0499207,0.9022023198);(393.1759159,0.985931837);(409.17083,0.7925768125);(489.1211344,0.9663339661);(575.1579102,0.7892291209);(605.1684735,1.474507656);(606.1762981,0.7758188109);(649.194686,0.7366686594);(720.2263852,1.23257641);(721.2342098,1.21271991);(723.2134747,2.999334126);(724.216067,1.414331272)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.035164816);(43.01783932,0.9779152242);(56.02566392,0.8224008522);(57.03348852,0.8506233115);(72.02057802,0.7101132923);(73.02840262,0.8606458929);(73.04679982,1.42503332);(85.02840262,0.9635328159);(86.03622722,1.172811875);(87.04405182,1.030268286);(89.04171392,1.340973289);(129.036628,0.8105827258);(131.0522772,2.260824511);(217.089053,0.6898897606);(261.1152655,1.485079344);(277.1101796,1.237718475);(286.047182,0.7392640743);(377.1446175,0.6979008823);(378.1524421,0.9762275854);(379.1602667,1.483427067);(393.1759159,0.6992167878);(409.17083,0.9472299947);(423.1864792,0.709600517);(489.1211344,1.562677601);(649.194686,0.6989109771);(720.2263852,1.470503565);(721.2289951,0.7095436404);(721.2342098,1.458165201);(722.2368208,0.7038089221);(723.2134747,3.302699887);(724.216067,1.557382917)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9461611096);(43.01783932,0.8938338507);(55.01783932,1.036498135);(56.02566392,1.247748426);(57.03348852,1.416206558);(71.01275342,0.8088739235);(72.02057802,0.851035003);(73.02840262,0.9450042099);(73.04679982,1.302508631);(89.04171392,1.2256761);(131.0522772,0.7702786072);(158.075751,0.8296052483);(159.0471913,0.986971458);(159.0835756,1.237949429);(160.0550159,1.009344733);(161.0628405,1.640462209);(189.0941389,1.079966523);(261.1152655,1.357391884);(277.1101796,1.131299159);(286.047182,0.675701981);(378.1524421,0.8922913155);(379.1602667,1.35588167);(409.17083,0.8657869442);(423.1864792,0.6485889031);(489.1211344,1.428318226);(605.1684735,1.058238696);(649.194686,0.7610006839);(720.2263852,1.273288172);(721.2342098,1.252775816);(723.2134747,3.018732999);(724.216067,1.42347878)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.483085734);(43.01783932,1.548299081);(59.01275342,0.7609984122);(73.04679982,1.359223203);(89.04171392,1.279045187);(131.0522772,0.9402729515);(145.0679264,0.7525144223);(157.0679264,0.6969833998);(158.075751,0.9900829158);(159.0471913,0.676098523);(159.0835756,0.8414146534);(161.0628405,0.8769537597);(175.0784897,0.7108599206);(189.0941389,1.12699104);(261.1152655,1.416496214);(277.1101796,1.180558831);(286.047182,0.7051237813);(378.1524421,0.9311439719);(379.1602667,1.414920241);(393.1759159,0.6669259369);(409.17083,0.9034855322);(423.1864792,0.6768301303);(489.1211344,1.490510871);(575.1579102,0.8507973425);(605.1684735,1.06462558);(720.2263852,1.402593566);(721.2289951,0.6767758804);(721.2342098,1.390825006);(722.2368208,0.6713059997);(723.2134747,3.233313922);(724.216067,1.524664075)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.003385745);(43.01783932,0.9478936884);(57.03348852,0.8442875182);(59.01275342,0.8669762989);(73.04679982,1.381285469);(89.02331672,0.9668900516);(89.04171392,0.9001659277);(159.0835756,1.328924194);(175.0784897,0.7242925928);(203.091801,0.751003106);(233.1023643,0.784280532);(261.1336627,1.203141175);(286.047182,0.7165690162);(333.1547893,0.8575631753);(348.1418788,0.8461750771);(349.1497034,0.9273198783);(377.1446175,0.8201423805);(378.1524421,1.129020733);(379.1602667,1.249712504);(393.1759159,0.6777511625);(408.1630054,0.66472812);(409.17083,0.9181504809);(417.0816106,1.191918691);(423.1864792,0.6878161161);(431.0972598,0.7107943635);(649.194686,0.7704582229);(720.2263852,1.350297733);(721.2342098,1.328544771);(723.2134747,3.201308559);(724.216067,1.509571997);(725.2158371,0.6544939394)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.477149783);(43.01783932,1.542102118);(59.01275342,0.8497141278);(73.04679982,1.353783004);(89.02331672,0.9476385202);(89.04171392,1.273925894);(145.0679264,0.749502534);(157.0679264,0.8141516433);(158.075751,0.99098422);(159.0835756,0.8705391336);(233.1023643,1.279399814);(261.1336627,1.179185701);(286.047182,0.7023015708);(333.1547893,0.8404884268);(348.1418788,0.8293270745);(349.1497034,0.9088562197);(377.1446175,0.803812709);(378.1524421,1.106541054);(379.1602667,1.224829758);(393.1759159,0.6642566108);(409.17083,0.8998693922);(417.0816106,1.168186665);(423.1864792,0.6741211633);(431.0972598,0.696641896);(605.1684735,0.835634029);(720.2263852,1.39697978);(721.2289951,0.6740671305);(721.2342098,1.385258322);(722.2368208,0.6686191426);(723.2134747,3.2203728);(724.216067,1.51856171)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9079204722);(43.01783932,1.536673687);(59.01275342,0.8467230064);(73.04679982,1.349017484);(89.02331672,0.9443026902);(89.04171392,1.12021946);(128.0651877,0.7406326621);(129.0730123,1.199011726);(131.0522772,0.7874426214);(145.0679264,1.055842326);(203.091801,0.9784888349);(231.1230994,1.160816332);(233.1023643,0.7659590819);(261.1336627,0.9948125769);(286.047182,0.6998293638);(333.1547893,0.8375297813);(348.1418788,0.8264077186);(349.1497034,0.9056569092);(377.1446175,0.8009831675);(378.1524421,1.102645864);(379.1602667,1.220518173);(393.1759159,0.6619183277);(409.17083,0.8967017167);(417.0816106,1.164074473);(423.1864792,0.6717481555);(431.0972598,0.6941896119);(649.194686,0.7524596735);(720.2263852,1.318753647);(721.2342098,1.297508853);(723.2134747,3.209036604);(724.216067,1.513216144)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.060814241);(43.01783932,1.002146112);(56.02566392,0.8427783887);(57.03348852,0.8717001471);(59.01275342,0.971154936);(73.02840262,0.8819710691);(86.03622722,1.195972789);(87.04405182,1.016389618);(89.02331672,1.049350568);(103.0389659,0.8601765354);(117.0546151,1.363800418);(189.0757417,1.139943873);(204.0628312,1.124816663);(205.0706558,1.232682129);(233.0655699,1.090244218);(234.0733945,1.500847513);(235.0812191,1.661287826);(249.0968683,0.9009771352);(264.0839578,0.8837034113);(265.0917824,1.220608975);(279.1074316,0.9144315235);(633.200182,0.8884597099);(749.2475211,0.9543414869);(779.2580844,0.850417648);(792.265909,1.94733541);(793.2682995,1.105957347);(793.2737336,1.921158901);(794.2761252,1.091379044);(795.2529985,4.428308873);(796.2553698,2.466411435);(797.2549089,1.242199362)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.02818394);(43.01783932,0.9713204237);(56.02566392,0.8168547994);(57.03348852,0.8448869339);(59.01275342,0.9412825258);(73.02840262,0.8548419257);(86.03622722,1.159185055);(87.04405182,0.9851258034);(89.02331672,1.017072885);(103.0389659,0.8337177847);(117.0546151,1.321850361);(189.0757417,1.10487957);(204.0628312,1.090217668);(205.0706558,1.194765228);(233.0655699,1.05670866);(234.0733945,1.454681931);(235.0812191,1.610187152);(249.0968683,0.8732633714);(264.0839578,0.8565209816);(265.0917824,1.18306344);(279.1074316,0.8863039071);(633.200182,0.861130978);(749.2475211,0.924986253);(779.2580844,0.8242590776);(792.265909,1.887436006);(793.2682995,1.071938459);(793.2737336,1.862064678);(794.2761252,1.057808579);(795.2529985,4.292095532);(796.2553698,2.390545421);(797.2549089,1.203989713)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.023969184);(43.01783932,0.9673387646);(56.02566392,0.8135063293);(57.03348852,0.8414235539);(59.01275342,0.9374239987);(73.02840262,0.8513377379);(85.02840262,0.8126794974);(86.03622722,1.154433297);(87.04405182,0.981087553);(89.02331672,1.012903677);(89.04171392,1.326470242);(103.0389659,0.8303001895);(117.0546151,1.316431801);(131.0522772,0.9303646317);(161.0628405,0.9390678429);(189.0757417,1.100350422);(205.0706558,0.7918562917);(218.0784804,0.7420141142);(234.0733945,0.7796757642);(235.0812191,1.051727554);(248.0890437,0.8408503089);(249.0968683,0.7310145072);(351.1469554,1.33786502);(633.200182,0.85760101);(792.265909,1.589213626);(793.2682995,0.9025679283);(793.2737336,1.571131984);(794.2761252,0.8925344597);(795.2529985,4.274501275);(796.2553698,2.380746042);(797.2549089,1.199054291)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9367894506);(43.01783932,0.8849804895);(57.03348852,0.7697855765);(59.01275342,0.8576126375);(73.02840262,0.7788556766);(86.03622722,1.056145976);(87.04405182,0.8975587195);(89.02331672,0.9266660497);(89.04171392,1.07088551);(117.0546151,1.204352087);(161.0628405,0.8014747843);(189.0757417,1.006667665);(204.0628312,0.9933090479);(205.0706558,1.088563455);(217.0706558,0.8859214965);(218.0784804,1.258470088);(219.086305,1.069497878);(233.0655699,0.8305802282);(234.0733945,0.9562768477);(235.0812191,1.105580708);(321.1363921,1.136850062);(336.1234816,0.7736862102);(337.1313062,0.9141191768);(633.200182,0.7845856999);(792.265909,1.391339065);(793.2682995,0.7901883024);(793.2737336,1.366633219);(794.2761252,0.7763620465);(795.2529985,3.910574422);(796.2553698,2.178051656);(797.2549089,1.096967983)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9829996484);(43.01783932,0.9286350411);(56.02566392,0.780957521);(57.03348852,0.807757763);(59.01275342,0.8999171805);(73.02840262,0.8172752754);(85.02840262,0.7801637711);(86.03622722,1.108243824);(87.04405182,0.9418337334);(89.02331672,0.9723768776);(89.04171392,1.273397483);(103.0389659,0.7970794502);(117.0546151,1.263760685);(131.0522772,1.310697438);(189.0757417,1.574744953);(205.0706558,1.312180179);(305.1050937,0.7468324339);(306.1129183,1.044678899);(307.1207429,1.587450787);(321.1363921,0.7485524814);(336.1234816,0.7343426721);(337.1313062,1.014310701);(351.1469554,0.7541728888);(633.200182,1.177976533);(792.265909,1.525628369);(793.2682995,0.8664557194);(793.2737336,1.508270182);(794.2761252,0.856823695);(795.2529985,4.103476271);(796.2553698,2.285491164);(797.2549089,1.151079509)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9805714623);(43.01783932,0.9263411454);(56.02566392,0.7790284153);(57.03348852,0.8057624559);(73.02840262,0.8152564583);(85.02840262,0.9127172481);(86.03622722,1.11095918);(87.04405182,0.9759331694);(89.02331672,0.9449055826);(89.04171392,1.270251962);(129.036628,0.768199205);(131.0522772,2.143074894);(261.1152655,0.9436407118);(276.102355,0.9313045109);(277.1101796,1.020618106);(305.1050937,0.9032045995);(306.1129183,1.243372128);(307.1207429,1.376295373);(320.1285675,0.6825450682);(321.1363921,0.746703422);(336.1234816,0.7325287135);(337.1313062,1.011805171);(351.1469554,0.752309946);(561.1606582,0.9254890836);(792.265909,1.521859792);(793.2682995,0.8643154178);(793.2737336,1.504544483);(794.2761252,0.8547071862);(795.2529985,4.093339946);(796.2553698,2.279845589);(797.2549089,1.148236136)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9252027986);(43.01783932,0.8740346351);(55.01783932,1.013538778);(56.02566392,1.220109687);(57.03348852,1.384836321);(59.01275342,0.7994222583);(71.01275342,0.7909566459);(72.02057802,0.83218382);(73.02840262,0.9240715252);(89.02331672,0.8915508182);(89.04171392,1.057640295);(131.0522772,0.7532162502);(158.075751,0.8112287534);(159.0835756,1.210527747);(161.0628405,0.8125627424);(189.0941389,1.056044303);(261.1152655,0.8903573692);(276.102355,0.8787177406);(277.1101796,0.9629881807);(305.1050937,0.8522045107);(306.1129183,1.173164238);(307.1207429,1.298581878);(337.1313062,0.9546728742);(561.1606582,0.8732306856);(792.265909,1.37413033);(793.2682995,0.7804148823);(793.2737336,1.349730058);(794.2761252,0.766759636);(795.2529985,3.862206601);(796.2553698,2.15111249);(797.2549089,1.083400167)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.408577559);(43.01783932,1.470514678);(59.01275342,0.7227669052);(89.02331672,0.9036472597);(89.04171392,1.214787727);(131.0522772,0.8930349397);(145.0679264,0.7147091392);(158.075751,0.9403425203);(159.0835756,0.7991431457);(161.0628405,0.8328968164);(175.0784897,0.675147302);(189.0941389,1.07037257);(261.1152655,0.9024376182);(276.102355,0.8906400647);(277.1101796,0.9760538747);(305.1050937,0.8637671069);(306.1129183,1.189081572);(307.1207429,1.316200862);(321.1363921,0.7140993911);(336.1234816,0.7005436065);(337.1313062,0.9676257473);(351.1469554,0.719461112);(561.1606582,0.8850785621);(677.2079973,0.6775561045);(792.265909,1.455409361);(793.2682995,0.8265759809);(793.2737336,1.438850107);(794.2761252,0.8173872828);(795.2529985,3.985106652);(796.2553698,2.219563472);(797.2549089,1.117875261)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.027271474);(43.01783932,0.9704584221);(56.02566392,0.8161298788);(57.03348852,0.8441371361);(59.01275342,0.9404471814);(73.02840262,0.8540832933);(86.03622722,1.158156332);(87.04405182,0.9842515502);(89.02331672,1.016170281);(103.0389659,0.832977899);(117.0546151,1.32067728);(189.0757417,1.103899041);(204.0628312,1.08925015);(205.0706558,1.193704929);(233.0655699,1.05577088);(234.0733945,1.453390969);(235.0812191,1.608758186);(249.0968683,0.8724883908);(264.0839578,0.8557608591);(265.0917824,1.182013526);(279.1074316,0.8855173536);(633.200182,0.8603667644);(749.2475211,0.9241653708);(779.2580844,0.8235275861);(792.265909,1.885760994);(793.2682995,1.070987163);(793.2737336,1.860412182);(794.2761252,1.056869823);(795.2529985,4.288286497);(796.2553698,2.388423924);(797.2549089,1.202921228)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.021700029);(43.01783932,0.9651951042);(56.02566392,0.8117035676);(57.03348852,0.8395589265);(59.01275342,0.9353466306);(73.02840262,0.8494511404);(85.02840262,0.810878568);(86.03622722,1.151875028);(87.04405182,0.9789134248);(89.02331672,1.010659043);(89.04171392,1.323530733);(103.0389659,0.828460212);(117.0546151,1.313514537);(131.0522772,0.9283029075);(161.0628405,0.936986832);(189.0757417,1.097912003);(205.0706558,0.7901015074);(218.0784804,0.740369782);(234.0733945,0.7779479723);(235.0812191,1.049396885);(248.0890437,0.8389869518);(249.0968683,0.7293945506);(351.1469554,1.334900259);(633.200182,0.8557005328);(792.265909,1.585691867);(793.2682995,0.9005678026);(793.2737336,1.567650294);(794.2761252,0.8905565685);(795.2529985,4.265028813);(796.2553698,2.375470216);(797.2549089,1.19639714)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.936053464);(43.01783932,0.8842852065);(57.03348852,0.7691807961);(59.01275342,0.856938856);(73.02840262,0.7782437704);(86.03622722,1.055316218);(87.04405182,0.8968535545);(89.02331672,0.9259380166);(89.04171392,1.070044171);(117.0546151,1.20340589);(161.0628405,0.8008451074);(189.0757417,1.005876779);(204.0628312,0.9925286568);(205.0706558,1.087708227);(217.0706558,0.8852254742);(218.0784804,1.257481373);(219.086305,1.068657629);(233.0655699,0.8299276847);(234.0733945,0.9555255509);(235.0812191,1.104712111);(321.1363921,1.135956898);(336.1234816,0.7730783654);(337.1313062,0.9134010011);(633.200182,0.7839692919);(792.265909,1.390245963);(793.2682995,0.7895674927);(793.2737336,1.365559527);(794.2761252,0.7757520993);(795.2529985,3.907502088);(796.2553698,2.176340474);(797.2549089,1.096106152)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9840061408);(43.01783932,0.9295858697);(56.02566392,0.7817571427);(57.03348852,0.8085848254);(59.01275342,0.9008386049);(73.02840262,0.8181120829);(85.02840262,0.7809625801);(86.03622722,1.109378554);(87.04405182,0.9427980761);(89.02331672,0.9733724935);(89.04171392,1.274701313);(103.0389659,0.7978955791);(117.0546151,1.265054648);(131.0522772,1.312028809);(189.0757417,1.576357333);(205.0706558,1.313523719);(305.1050937,0.7475971149);(306.1129183,1.045748545);(307.1207429,1.589076176);(321.1363921,0.7493189237);(336.1234816,0.7350945649);(337.1313062,1.015349253);(351.1469554,0.7549450858);(633.200182,1.179182662);(792.265909,1.527190458);(793.2682995,0.8673428827);(793.2737336,1.509814498);(794.2761252,0.8577009961);(795.2529985,4.107677817);(796.2553698,2.287831276);(797.2549089,1.152258099)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9782435738);(43.01783932,0.9241420003);(56.02566392,0.7771789924);(57.03348852,0.803849566);(73.02840262,0.8133210297);(85.02840262,0.9105504463);(86.03622722,1.108321749);(87.04405182,0.9736162922);(89.02331672,0.9426623653);(89.04171392,1.267236368);(129.036628,0.7663910814);(131.0522772,2.138050466);(261.1152655,0.9414004973);(276.102355,0.9290935827);(277.1101796,1.018195147);(305.1050937,0.9010603809);(306.1129183,1.240420347);(307.1207429,1.373028031);(320.1285675,0.680924698);(321.1363921,0.7449307391);(336.1234816,0.7307896815);(337.1313062,1.009403134);(351.1469554,0.7505239531);(561.1606582,0.9232919614);(792.265909,1.518246878);(793.2682995,0.8622635225);(793.2737336,1.500972676);(794.2761252,0.852678101);(795.2529985,4.083622308);(796.2553698,2.274433208);(797.2549089,1.145510209)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9212542325);(43.01783932,0.8703044437);(55.01783932,1.009213213);(56.02566392,1.214902522);(57.03348852,1.378926139);(59.01275342,0.7960104964);(71.01275342,0.7875810134);(72.02057802,0.8286322388);(73.02840262,0.9201277871);(89.02331672,0.8877458715);(89.04171392,1.053126514);(131.0522772,0.7500016856);(158.075751,0.807766604);(159.0835756,1.205361475);(161.0628405,0.8090948998);(189.0941389,1.051537333);(261.1152655,0.8865575159);(276.102355,0.8749675627);(277.1101796,0.9588783547);(305.1050937,0.8485674856);(306.1129183,1.168157426);(307.1207429,1.29303981);(337.1313062,0.9505985362);(561.1606582,0.8695039253);(792.265909,1.368265838);(793.2682995,0.7770842398);(793.2737336,1.343969701);(794.2761252,0.7634872711);(795.2529985,3.845723535);(796.2553698,2.141932005);(797.2549089,1.078776449)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.409828901);(43.01783932,1.471821043);(59.01275342,0.7234089917);(89.02331672,0.9044500354);(89.04171392,1.215866911);(131.0522772,0.8938282877);(145.0679264,0.7153440674);(158.075751,0.9411778951);(159.0835756,0.7998530828);(161.0628405,0.8336367394);(175.0784897,0.6757470845);(189.0941389,1.07132346);(261.1152655,0.9032393193);(276.102355,0.8914312851);(277.1101796,0.9769209745);(305.1050937,0.8645344541);(306.1129183,1.19013792);(307.1207429,1.317370139);(321.1363921,0.7147337776);(336.1234816,0.7011659504);(337.1313062,0.9684853598);(351.1469554,0.7201002617);(561.1606582,0.8858648418);(677.2079973,0.6781580269);(792.265909,1.456702308);(793.2682995,0.8273102886);(793.2737336,1.440128343);(794.2761252,0.8181134275);(795.2529985,3.988646912);(796.2553698,2.221535272);(797.2549089,1.118868351)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.015202061);(43.01783932,0.9590565056);(56.02566392,0.8065411685);(57.03348852,0.8342193685);(59.01275342,0.929397867);(73.02840262,0.8440486683);(85.02840262,0.8057214158);(86.03622722,1.144549153);(87.04405182,0.9726875783);(89.02331672,1.004231296);(89.04171392,1.315113135);(103.0389659,0.8231912413);(117.0546151,1.305160642);(131.0522772,0.9223989416);(161.0628405,0.9310276368);(189.0757417,1.090929331);(205.0706558,0.7850764964);(218.0784804,0.7356610626);(234.0733945,0.7730002573);(235.0812191,1.042722767);(248.0890437,0.8336510316);(249.0968683,0.7247556332);(351.1469554,1.326410352);(633.200182,0.8502583149);(792.265909,1.575606936);(793.2682995,0.8948402308);(793.2737336,1.557680107);(794.2761252,0.8848926678);(795.2529985,4.237903417);(796.2553698,2.36036233);(797.2549089,1.188788106)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9274515903);(43.01783932,0.8761590578);(57.03348852,0.7621124007);(59.01275342,0.8490640069);(73.02840262,0.7710920906);(86.03622722,1.045618377);(87.04405182,0.8886119088);(89.02331672,0.9174290989);(89.04171392,1.060210988);(117.0546151,1.192347178);(161.0628405,0.7934857324);(189.0757417,0.9966332627);(204.0628312,0.9834078037);(205.0706558,1.07771272);(217.0706558,0.8770906849);(218.0784804,1.245925734);(219.086305,1.058837188);(233.0655699,0.822301055);(234.0733945,0.9467447383);(235.0812191,1.094560347);(321.1363921,1.12551801);(336.1234816,0.7659741532);(337.1313062,0.9050072924);(633.200182,0.7767649973);(792.265909,1.377470282);(793.2682995,0.7823117535);(793.2737336,1.353010703);(794.2761252,0.7686233168);(795.2529985,3.871594054);(796.2553698,2.156340969);(797.2549089,1.086033473)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9780368524);(43.01783932,0.9239467116);(56.02566392,0.7770147599);(57.03348852,0.8036796975);(59.01275342,0.8953738367);(73.02840262,0.8131491596);(85.02840262,0.7762250173);(86.03622722,1.102648718);(87.04405182,0.9370787687);(89.02331672,0.9674677121);(89.04171392,1.266968577);(103.0389659,0.7930552955);(117.0546151,1.257380432);(131.0522772,1.304132428);(189.0757417,1.566794657);(205.0706558,1.305555474);(305.1050937,0.7430619575);(306.1129183,1.039404708);(307.1207429,1.579436344);(321.1363921,0.7447733212);(336.1234816,0.7306352518);(337.1313062,1.009189828);(351.1469554,0.7503653532);(633.200182,1.172029372);(792.265909,1.517926044);(793.2682995,0.86208131);(793.2737336,1.500655492);(794.2761252,0.8524979141);(795.2529985,4.082759361);(796.2553698,2.273952577);(797.2549089,1.145268141)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.973974001);(43.01783932,0.9201085555);(56.02566392,0.773786972);(57.03348852,0.8003411411);(73.02840262,0.8097712662);(85.02840262,0.9065763222);(86.03622722,1.103484446);(87.04405182,0.9693669154);(89.02331672,0.9385480878);(89.04171392,1.261705478);(129.036628,0.7630746227);(131.0522772,2.128834427);(261.1152655,0.9372917273);(276.102355,0.9250385266);(277.1101796,1.013751204);(305.1050937,0.8971276765);(306.1129183,1.235006496);(307.1207429,1.36703541);(320.1285675,0.6779527822);(321.1363921,0.7416794671);(336.1234816,0.7276001285);(337.1313062,1.004997564);(351.1469554,0.7472482693);(561.1606582,0.9192622266);(792.265909,1.511620445);(793.2682995,0.8585001482);(793.2737336,1.494421637);(794.2761252,0.8489565625);(795.2529985,4.065799219);(796.2553698,2.264506378);(797.2549089,1.140510597)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.917628372);(43.01783932,0.8668791106);(55.01783932,1.005241165);(56.02566392,1.210120924);(57.03348852,1.373498979);(59.01275342,0.7928775686);(71.01275342,0.7844812622);(72.02057802,0.8253709187);(73.02840262,0.91650636);(89.02331672,0.8842518927);(89.04171392,1.048981632);(131.0522772,0.7470498386);(158.075751,0.8045874066);(159.0835756,1.200617429);(161.0628405,0.8059104745);(189.0941389,1.047398706);(261.1152655,0.8830682142);(276.102355,0.8715238767);(277.1101796,0.9551044136);(305.1050937,0.8452277046);(306.1129183,1.163559807);(307.1207429,1.287950681);(337.1313062,0.9468571827);(561.1606582,0.8660817429);(792.265909,1.362880635);(793.2682995,0.7740258017);(793.2737336,1.338680122);(794.2761252,0.7604823478);(795.2529985,3.830587586);(796.2553698,2.133501817);(797.2549089,1.074530615)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.404053632);(43.01783932,1.465791828);(59.01275342,0.7204455954);(89.02331672,0.9007450167);(89.04171392,1.210886194);(131.0522772,0.8901667803);(145.0679264,0.7124137086);(158.075751,0.9373224232);(159.0835756,0.7965765384);(161.0628405,0.8302218026);(175.0784897,0.6729789321);(189.0941389,1.066934855);(261.1152655,0.8995392602);(276.102355,0.8877795969);(277.1101796,0.9729190835);(305.1050937,0.8609929469);(306.1129183,1.1852626);(307.1207429,1.311973621);(321.1363921,0.7118059188);(336.1234816,0.6982936713);(337.1313062,0.9645180247);(351.1469554,0.7171504195);(561.1606582,0.8822359561);(677.2079973,0.6753799982);(792.265909,1.450735025);(793.2682995,0.8239212677);(793.2737336,1.434228954);(794.2761252,0.8147620809);(795.2529985,3.972307689);(796.2553698,2.212434902);(797.2549089,1.114284983)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045775782);(43.01783932,0.9879393527);(56.02566392,0.8308308793);(57.03348852,0.8593426332);(59.01275342,0.9573875176);(72.02057802,0.7173923148);(73.02840262,0.8694679511);(85.02840262,0.8299864391);(86.03622722,1.179018277);(87.04405182,1.001980937);(89.02331672,1.034474622);(89.04171392,0.9381952373);(103.0389659,0.847982384);(117.0546151,1.344466726);(131.0522772,0.7700095624);(146.0573538,0.7292778529);(189.0757417,1.123783646);(203.091801,0.7755116498);(205.0706558,0.8087197794);(233.1023643,0.7962876732);(321.1363921,1.284409935);(423.1864792,1.220817818);(633.200182,0.8758646068);(721.2342098,0.7134415292);(792.265909,1.256536242);(793.2682995,0.71362924);(793.2737336,1.236294821);(794.2761252,0.7023189277);(795.2529985,4.36553168);(796.2553698,2.431446759);(797.2549089,1.224589527)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.045409498);(43.01783932,0.9875933257);(55.01783932,0.6899251635);(56.02566392,0.8305398798);(57.03348852,0.8590416474);(59.01275342,0.9570521914);(72.02057802,0.7171410473);(73.02840262,0.8691634189);(85.02840262,0.8296957353);(86.03622722,1.178605325);(87.04405182,1.001629992);(89.02331672,1.034112296);(89.04171392,1.354244455);(103.0389659,0.8476853772);(117.0546151,1.343995825);(131.0522772,0.7039726715);(146.0573538,0.7290224225);(189.0757417,1.674724231);(205.0706558,1.395489433);(233.1023643,1.315066521);(307.1207429,1.150579009);(320.1285675,0.7696804872);(423.1864792,1.220390225);(633.200182,1.252765307);(792.265909,1.325921607);(793.2682995,0.7530355255);(793.2737336,1.314797503);(794.2761252,0.746915021);(795.2529985,4.364002647);(796.2553698,2.430595142);(797.2549089,1.224160613)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.068424047);(43.01783932,1.009335059);(55.01783932,0.7051137728);(56.02566392,0.8488241031);(57.03348852,0.8779533332);(59.01275342,0.7080289975);(72.02057802,0.7329288106);(73.02840262,0.8882979342);(85.02840262,0.9944905529);(86.03622722,1.210493624);(87.04405182,1.063370194);(89.04171392,1.384057964);(129.036628,0.8363844275);(131.0522772,2.332482214);(217.089053,0.7120555088);(261.1152655,1.02818455);(277.1101796,0.7400744296);(306.1129183,0.7291140227);(307.1207429,0.9835283391);(320.1285675,0.7866248992);(423.1864792,1.247256951);(561.1606582,1.008406659);(647.197434,0.7564624578);(677.2079973,0.7017257211);(792.265909,1.355111593);(793.2682995,0.7696135009);(793.2737336,1.343742592);(794.2761252,0.7633582544);(795.2529985,4.460075576);(796.2553698,2.484104366);(797.2549089,1.251110343)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9771349355);(43.01783932,0.923094675);(55.01783932,1.070429262);(56.02566392,1.288595108);(57.03348852,1.462567938);(59.01275342,0.712353058);(71.01275342,0.8353534731);(72.02057802,0.8788947509);(73.02840262,0.9759401631);(89.04171392,1.265800216);(131.0522772,0.7954946884);(158.075751,0.8567634651);(159.0471913,1.124125036);(159.0835756,1.278475328);(160.0550159,1.168895289);(161.0628405,1.754289139);(189.0941389,1.115320644);(261.1152655,0.9403336131);(277.1101796,0.6768404195);(307.1207429,0.8994929524);(320.1285675,0.7194134881);(423.1864792,1.140687861);(561.1606582,0.9222455994);(647.197434,0.6918282092);(677.2079973,1.189363602);(721.2342098,0.6982535181);(792.265909,1.17406186);(793.2737336,1.155149011);(795.2529985,4.07899436);(796.2553698,2.271855605);(797.2549089,1.144212009)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.536423132);(43.01783932,1.603981799);(59.01275342,0.7883668065);(89.04171392,1.325044511);(131.0522772,0.9740887394);(145.0679264,0.7795777001);(157.0679264,0.722049571);(158.075751,1.025690059);(159.0471913,0.7004135947);(159.0835756,0.8716751212);(161.0628405,0.9084923488);(175.0784897,0.7364251442);(189.0941389,1.167521919);(261.1152655,0.9843448255);(277.1101796,0.7085191419);(290.1180042,0.6641746646);(306.1129183,0.6980260647);(307.1207429,0.9415926655);(320.1285675,0.753084793);(423.1864792,1.194076419);(561.1606582,0.9654102235);(647.197434,0.9496086702);(648.2052586,0.7160523369);(677.2079973,1.208483173);(792.265909,1.297332355);(793.2682995,0.7367987265);(793.2737336,1.286448106);(794.2761252,0.7308101911);(795.2529985,4.346803626);(796.2553698,2.421015895);(797.2549089,1.219336059)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.015187969);(43.01783932,0.9590431927);(56.02566392,0.8065299727);(57.03348852,0.8342077885);(59.01275342,0.9293849658);(72.02057802,0.6964093637);(73.02840262,0.8440369518);(85.02840262,0.8057102314);(86.03622722,1.144533265);(87.04405182,0.9726740761);(89.02331672,1.004217356);(89.04171392,1.160506328);(103.0389659,0.8231798144);(117.0546151,1.305142525);(146.0573538,0.7079472627);(189.0757417,0.9632169469);(203.091801,1.001296748);(205.0706558,1.355147515);(233.1023643,0.7729971181);(291.1258288,0.8812974106);(307.1207429,1.641614335);(393.1759159,1.08486073);(409.17083,0.8236224641);(423.1864792,0.6959064841);(633.200182,1.216549371);(792.265909,1.219783912);(793.2682995,0.6927563548);(793.2737336,1.200134532);(795.2529985,4.237844589);(796.2553698,2.360329565);(797.2549089,1.188771604)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9464607209);(43.01783932,0.894116892);(57.03348852,0.7777327244);(73.02840262,0.7868964629);(85.02840262,0.8809669237);(86.03622722,1.072312694);(87.04405182,0.9419837784);(89.04171392,1.081941167);(131.0522772,2.069422595);(159.0471913,0.9872839923);(160.0550159,1.009664352);(161.0628405,1.144598396);(261.1152655,0.9108146654);(276.102355,0.8989075989);(277.1101796,0.9851142787);(289.1101796,0.8020303482);(290.1180042,1.139306785);(291.1258288,0.9682331292);(305.1050937,0.752081026);(306.1129183,0.8659023018);(307.1207429,1.001101044);(393.1759159,1.018819494);(399.0894445,0.829195319);(409.17083,0.8190147397);(561.1606582,0.8932944706);(677.2079973,0.8576932278);(792.265909,1.137205716);(793.2737336,1.118886579);(795.2529985,3.950946591);(796.2553698,2.200537526);(797.2549089,1.108292911)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9260623908);(43.01783932,0.8748466877);(55.01783932,1.014480442);(56.02566392,1.221243273);(57.03348852,1.386122952);(71.01275342,0.791691512);(72.02057802,0.8329569896);(73.02840262,0.9249300664);(89.04171392,1.058622933);(158.075751,0.8119824541);(159.0835756,1.21165243);(161.0628405,0.8133176824);(189.0941389,1.057025458);(261.1152655,0.8911845871);(276.102355,0.8795341442);(277.1101796,0.9638828787);(289.1101796,0.7847448134);(290.1180042,1.114752195);(291.1258288,0.9473655554);(306.1129183,0.8472401846);(307.1207429,0.9795250939);(393.1759159,0.9968616714);(399.0894445,0.8113243187);(409.17083,0.8013631535);(561.1606582,0.8740419913);(677.2079973,1.358181789);(792.265909,1.050842425);(793.2737336,1.024847931);(795.2529985,3.86579492);(796.2553698,2.153111056);(797.2549089,1.084406738)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.36669498);(43.01783932,1.426790464);(59.01275342,0.7012761879);(89.04171392,1.040115709);(131.0522772,0.8664814806);(158.075751,0.9123824199);(159.0471913,1.076736146);(159.0835756,0.7753814608);(160.0550159,1.047454666);(161.0628405,1.586577475);(189.0941389,1.038546162);(261.1152655,0.8756045803);(276.102355,0.8641578147);(277.1101796,0.9470319345);(289.1101796,0.7710256248);(290.1180042,1.095263699);(291.1258288,0.930803373);(305.1050937,0.7230072332);(306.1129183,0.8324284296);(307.1207429,0.9624006869);(393.1759159,0.9794341802);(399.0894445,0.7971404577);(409.17083,0.7873534371);(561.1606582,0.8587616776);(647.197434,0.697029492);(677.2079973,1.301927729);(792.265909,1.093243853);(793.2737336,1.075632893);(795.2529985,3.866613677);(796.2553698,2.153567075);(797.2549089,1.084636411)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.017423829);(43.01783932,0.9611553987);(56.02566392,0.808306282);(57.03348852,0.8360450557);(59.01275342,0.6742318986);(72.02057802,0.6979431424);(73.02840262,0.845895867);(85.02840262,0.9470194807);(86.03622722,1.152711848);(87.04405182,1.012611217);(89.04171392,1.317991257);(129.036628,0.7968137988);(131.0522772,2.222577243);(217.089053,0.6780662081);(261.1152655,1.459627576);(277.1101796,1.216506058);(377.1446175,0.6859400326);(378.1524421,0.9594966832);(379.1602667,1.458003617);(393.1759159,0.6872333857);(408.1630054,0.6740281416);(409.17083,0.9309960625);(423.1864792,0.6974391552);(561.1606582,1.373975014);(792.265909,1.290426614);(793.2682995,0.7328767236);(793.2737336,1.279600302);(794.2761252,0.7269200653);(795.2529985,4.247178059);(796.2553698,2.365527978);(797.2549089,1.191389767)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9377746324);(43.01783932,0.885911186);(55.01783932,1.027310939);(56.02566392,1.236688772);(57.03348852,1.403653744);(71.01275342,0.8017043171);(72.02057802,0.8434916939);(73.02840262,0.936627987);(89.04171392,1.214812089);(131.0522772,0.7634510976);(158.075751,0.8222518859);(159.0471913,0.9782232506);(159.0835756,1.226976631);(160.0550159,1.000398216);(161.0628405,1.625921663);(189.0941389,1.070394036);(261.1152655,1.345360385);(277.1101796,1.121271676);(378.1524421,0.8843823233);(379.1602667,1.343863557);(409.17083,0.8581128785);(423.1864792,0.6428400132);(561.1606582,1.266413148);(677.2079973,0.932241657);(721.2342098,0.6701269318);(792.265909,1.126769076);(793.2682995,0.6399300976);(793.2737336,1.108618062);(795.2529985,3.914687008);(796.2553698,2.18034222);(797.2549089,1.098121617)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.463996336);(43.01783932,1.528370296);(59.01275342,0.7512032932);(89.04171392,1.262582077);(131.0522772,0.9281703172);(145.0679264,0.7428285041);(157.0679264,0.6880122439);(158.075751,0.9773391572);(159.0471913,0.6673961849);(159.0835756,0.8305844643);(161.0628405,0.8656661323);(175.0784897,0.7017101544);(189.0941389,1.112485081);(261.1152655,1.398263917);(277.1101796,1.165363379);(377.1446175,0.6571026831);(378.1524421,0.9191588404);(379.1602667,1.396708229);(393.1759159,0.6583416628);(409.17083,0.8918564036);(423.1864792,0.6681183753);(561.1606582,1.316212242);(647.197434,0.7466542553);(677.2079973,0.934075776);(792.265909,1.236176269);(793.2682995,0.7020661261);(793.2737336,1.225805102);(794.2761252,0.6963598895);(795.2529985,4.141895843);(796.2553698,2.306889507);(797.2549089,1.161856709)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9914829622);(43.01783932,0.9366491869);(57.03348852,0.8342720572);(59.01275342,0.8566916895);(89.02331672,0.9554202035);(89.04171392,0.8894876024);(159.0835756,1.313159673);(175.0784897,0.7157005859);(203.091801,0.7420942424);(233.1023643,0.774976911);(261.1336627,1.18886877);(333.1547893,0.8473902303);(348.1418788,0.8361372247);(349.1497034,0.916319436);(358.0867058,0.6300948624);(377.1446175,0.810413344);(378.1524421,1.115627591);(379.1602667,1.234887641);(393.1759159,0.6697112588);(408.1630054,0.6568427037);(409.17083,0.9072588118);(423.1864792,0.6796568157);(489.1211344,1.046068828);(721.2342098,0.6764022775);(792.265909,1.191301516);(793.2682995,0.6765802431);(793.2737336,1.172110956);(794.2761252,0.6658571205);(795.2529985,4.138889384);(796.2553698,2.305215015);(797.2549089,1.161013357)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.455735095);(43.01783932,1.519745796);(59.01275342,0.8373955645);(89.02331672,0.9339003172);(89.04171392,1.255457404);(129.0730123,0.6290942599);(145.0679264,0.7386367686);(157.0679264,0.8023486401);(158.075751,0.9766176214);(159.0835756,0.8579186639);(233.1023643,1.260851967);(261.1336627,1.162090688);(333.1547893,0.8283036113);(348.1418788,0.8173040685);(349.1497034,0.8956802555);(377.1446175,0.7921595925);(378.1524421,1.090499193);(379.1602667,1.20707303);(393.1759159,0.6546266813);(408.1630054,0.6420479775);(409.17083,0.8868237128);(423.1864792,0.6643482244);(489.1211344,1.022507172);(677.2079973,0.73195674);(792.265909,1.229200602);(793.2682995,0.6981044101);(793.2737336,1.218887959);(794.2761252,0.6924303734);(795.2529985,4.11852338);(796.2553698,2.293871871);(797.2549089,1.155300423)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.89326714);(43.01783932,1.511872627);(59.01275342,0.8330573673);(89.02331672,0.9290621693);(89.04171392,1.10213974);(127.0573631,0.6501962162);(128.0651877,0.7286792623);(129.0730123,1.179660342);(131.0522772,0.7747337348);(145.0679264,1.038801617);(203.091801,0.9626965686);(231.1230994,1.142081401);(233.1023643,0.7535969277);(261.1336627,0.9787568545);(333.1547893,0.8240125158);(348.1418788,0.813069957);(349.1497034,0.8910401097);(377.1446175,0.7880557441);(378.1524421,1.084849772);(379.1602667,1.200819688);(393.1759159,0.6512353335);(409.17083,0.882229449);(423.1864792,0.6609065134);(489.1211344,1.017209989);(721.2342098,0.6577417611);(792.265909,1.158436013);(793.2682995,0.657914817);(793.2737336,1.139774879);(795.2529985,4.097187028);(796.2553698,2.281988278);(797.2549089,1.149315293)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.033687181);(43.01783932,0.9765193094);(56.02566392,0.8212269248);(57.03348852,0.8494090983);(59.01275342,0.946320637);(73.02840262,0.8594173731);(86.03622722,1.165389465);(87.04405182,0.9903985809);(89.02331672,1.022516656);(103.0389659,0.8381801674);(117.0546151,1.328925419);(189.0757417,1.110793316);(204.0628312,1.096052938);(205.0706558,1.201160077);(233.0655699,1.062364577);(234.0733945,1.462467956);(235.0812191,1.618805502);(249.0968683,0.8779374175);(264.0839578,0.8611054159);(265.0917824,1.189395657);(279.1074316,0.8910477512);(633.200182,0.8657400869);(749.2475211,0.9299371401);(779.2580844,0.8286708336);(792.265909,1.897538299);(793.2682995,1.077675892);(793.2737336,1.872031174);(794.2761252,1.063470383);(795.2529985,4.315068501);(796.2553698,2.403340553);(797.2549089,1.210433936)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.029760764);(43.01783932,0.9728100422);(56.02566392,0.8181075292);(57.03348852,0.8461826538);(59.01275342,0.9427260782);(73.02840262,0.8561529126);(85.02840262,0.8172760207);(86.03622722,1.160962783);(87.04405182,0.9866365939);(89.02331672,1.01863267);(89.04171392,1.333972771);(103.0389659,0.8349963756);(117.0546151,1.323877552);(131.0522772,0.9356267833);(161.0628405,0.9443792199);(189.0757417,1.106574015);(205.0706558,0.7963350388);(218.0784804,0.7462109534);(234.0733945,0.784085618);(235.0812191,1.057676136);(248.0890437,0.8456061665);(249.0968683,0.7351491325);(351.1469554,1.345431998);(633.200182,0.8624516099);(792.265909,1.598202234);(793.2682995,0.9076728615);(793.2737336,1.580018322);(794.2761252,0.8975826434);(795.2529985,4.298677896);(796.2553698,2.394211566);(797.2549089,1.205836154)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9398286949);(43.01783932,0.8878516489);(57.03348852,0.7722830068);(59.01275342,0.8603950069);(73.02840262,0.7813825333);(86.03622722,1.059572451);(87.04405182,0.9004706867);(89.02331672,0.9296724504);(89.04171392,1.074359805);(117.0546151,1.20825939);(161.0628405,0.8040750246);(189.0757417,1.009933616);(204.0628312,0.9965316598);(205.0706558,1.092095102);(217.0706558,0.8887957088);(218.0784804,1.262552967);(219.086305,1.072967671);(233.0655699,0.8332748958);(234.0733945,0.9593793153);(235.0812191,1.109167565);(321.1363921,1.140538367);(336.1234816,0.7761962955);(337.1313062,0.9170848714);(633.200182,0.7871311465);(792.265909,1.395853014);(793.2682995,0.7927519257);(793.2737336,1.371067014);(794.2761252,0.778880813);(795.2529985,3.923261575);(796.2553698,2.185117951);(797.2549089,1.100526897)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9881787725);(43.01783932,0.9335277348);(56.02566392,0.785072147);(57.03348852,0.8120135913);(59.01275342,0.9046585685);(73.02840262,0.8215812486);(85.02840262,0.7842742151);(86.03622722,1.114082822);(87.04405182,0.9467959669);(89.02331672,0.9775000336);(89.04171392,1.280106624);(103.0389659,0.8012790177);(117.0546151,1.270419053);(131.0522772,1.317548074);(189.0757417,1.583041802);(205.0706558,1.319093654);(305.1050937,0.7507672653);(306.1129183,1.050182992);(307.1207429,1.595814579);(321.1363921,0.7524963752);(336.1234816,0.7382116988);(337.1313062,1.019654794);(351.1469554,0.7581463948);(633.200182,1.184182931);(792.265909,1.533666437);(793.2682995,0.8710208093);(793.2737336,1.516216795);(794.2761252,0.8613380367);(795.2529985,4.125096231);(796.2553698,2.297532717);(797.2549089,1.157144195)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9823673947);(43.01783932,0.9280377541);(56.02566392,0.7804552184);(57.03348852,0.8072382228);(73.02840262,0.8167496137);(85.02840262,0.9143889044);(86.03622722,1.112993919);(87.04405182,0.9777206067);(89.02331672,0.9466361924);(89.04171392,1.272578449);(129.036628,0.7695940977);(131.0522772,2.14695097);(261.1152655,0.945369005);(276.102355,0.9330102101);(277.1101796,1.022487385);(305.1050937,0.9048588333);(306.1129183,1.245649384);(307.1207429,1.37881608);(320.1285675,0.6837951605);(321.1363921,0.7480710214);(336.1234816,0.7338703516);(337.1313062,1.013658309);(351.1469554,0.7536878138);(561.1606582,0.9271841318);(792.265909,1.524647103);(793.2682995,0.8658984254);(793.2737336,1.50730008);(794.2761252,0.8562725962);(795.2529985,4.100836964);(796.2553698,2.284021163);(797.2549089,1.150339149)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9249108434);(43.01783932,0.8737588264);(55.01783932,1.013218948);(56.02566392,1.219724671);(57.03348852,1.384399325);(59.01275342,0.7991699941);(71.01275342,0.7907070531);(72.02057802,0.8319212176);(73.02840262,0.923779927);(89.02331672,0.8912694821);(89.04171392,1.057306548);(131.0522772,0.7529785667);(158.075751,0.8109727636);(159.0835756,1.210145755);(161.0628405,0.8123063317);(189.0941389,1.055711059);(261.1152655,0.8900764097);(276.102355,0.8784404541);(277.1101796,0.9626843019);(305.1050937,0.8519355907);(306.1129183,1.172794036);(307.1207429,1.2981721);(337.1313062,0.9543716195);(561.1606582,0.8729551306);(792.265909,1.373696712);(793.2682995,0.7801686161);(793.2737336,1.34930414);(794.2761252,0.7665176788);(795.2529985,3.86098785);(796.2553698,2.150433689);(797.2549089,1.083058292)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.415530385);(43.01783932,1.477773229);(59.01275342,0.7263345271);(89.02331672,0.9081077182);(89.04171392,1.220783993);(131.0522772,0.8974430151);(145.0679264,0.7182369875);(158.075751,0.9449841088);(159.0835756,0.8030877654);(161.0628405,0.8370080463);(175.0784897,0.6784798706);(189.0941389,1.075655994);(261.1152655,0.9068921058);(276.102355,0.8950363188);(277.1101796,0.9808717367);(305.1050937,0.8680307144);(306.1129183,1.194950952);(307.1207429,1.322697711);(321.1363921,0.7176242296);(336.1234816,0.7040015328);(337.1313062,0.9724020075);(351.1469554,0.7230124163);(561.1606582,0.8894473643);(677.2079973,0.6809005631);(792.265909,1.462593352);(793.2682995,0.8306560108);(793.2737336,1.44595236);(794.2761252,0.8214219567);(795.2529985,4.004777383);(796.2553698,2.230519373);(797.2549089,1.123393162)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0239,2.657926);(147.0084,4.220633);(211.0401,2.444709);(227.0336,2.387763);(239.0332,3.211495);(240.041,2.526818);(255.0293,7.818832);(256.0368,4.248444);(257.0445,3.155873);(283.0239,6.736856);(284.0315,51.185273);(285.0391,33.346577);(299.0554,4.014038);(593.1506,100.0);(594.1545,7.508939)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0239,2.307431);(147.0049,2.341364);(227.0351,2.1717);(239.035,2.612827);(255.0296,6.549033);(256.0327,2.002036);(256.0413,2.748558);(257.0453,2.205633);(283.0244,4.784527);(284.0315,49.474041);(285.0391,32.914829);(299.0558,3.427214);(593.1506,100.0);(594.1577,6.209705)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(101.021,4.367893);(125.0548,11.80602);(143.0998,3.38796);(149.0587,41.270903);(149.9284,5.488294);(161.0542,3.354515);(163.0882,5.675585);(165.0708,4.0301);(166.0333,7.886288);(167.0625,17.73913);(175.0728,4.130435);(176.0087,4.063545);(177.0139,3.08194);(192.0403,12.143813);(193.0303,9.795987);(199.0725,11.153846);(205.0707,6.983278);(217.0837,11.966555);(219.0111,3.183612);(241.0711,47.090301);(241.9547,9.214047);(243.0056,8.270903);(285.0526,100.0);(285.9713,18.050167);(286.8611,4.943144);(475.156,48.294314);(476.0972,7.892977);(485.1355,4.979933);(501.1351,6.571906)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0667,5.336294);(282.1102,3.041455);(283.0322,6.656091);(284.0462,100.0);(285.0341,72.736887);(285.9435,14.308376);(286.8763,5.08989);(299.0756,7.271574);(593.157,3.682318)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0251,5.400747);(147.009,6.589919);(255.0314,10.286248);(256.0382,5.615432);(283.0266,9.340386);(284.0339,74.859988);(285.042,47.311761);(299.057,5.425016);(593.1506,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(125.0253,5.446043);(147.0095,2.361511);(257.0472,2.001079);(283.0271,3.877698);(284.0344,100.0);(285.0423,56.223022);(299.0586,6.122302);(593.1506,2.035971)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(287.0568,100.0);(287.1457,11.366856);(288.0606,3.973088)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(137.0222,1.112796);(213.0544,1.210427);(287.0542,100.0);(287.1398,5.354502);(288.0586,4.493839);(449.1072,2.137441);(595.1663,36.663507);(596.168,2.43128)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(287.0562,100.0);(595.1663,25.058198)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.0562,40.37);(288.0595,6.47);(449.107,4.38);(450.1107,1.14);(595.1666,100.0);(596.1697,28.82);(597.1719,7.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.056,1.09);(595.1646,100.0);(596.1679,30.79);(597.1702,7.89);(598.1727,1.09)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.0567,100.0);(288.0598,19.08);(289.0616,2.75)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.0568,100.0);(288.0599,17.99);(289.0617,2.61);(449.1065,4.14);(595.1647,9.41);(596.1681,2.71)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(284.0324,1.59);(285.0401,2.88);(593.1491,100.0);(594.1525,29.84);(595.1546,6.39)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(125.0241,2.67);(284.0326,43.97);(285.04,51.58);(286.0434,8.16);(287.048,1.14);(299.0558,8.01);(300.0594,1.39);(327.0504,5.26);(328.0535,1.07);(339.05,1.38);(357.0609,2.79);(467.1171,1.45);(593.1487,100.0);(594.1521,31.05);(595.1546,6.75)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(593.1498,100.0);(594.1531,30.36);(595.1561,6.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(287.0571,100.0);(288.0603,20.33);(289.0622,2.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(125.0246,1.94);(147.0092,4.21);(149.0247,1.01);(175.0406,1.06);(177.0202,1.08);(211.0411,1.23);(212.0489,1.39);(217.0514,1.45);(227.0358,1.29);(239.0359,1.97);(240.0434,2.6);(241.0507,1.82);(255.0306,4.03);(256.038,5.17);(257.0456,4.29);(283.0252,7.68);(284.0332,100.0);(285.0399,50.19);(286.0435,7.4);(287.0461,1.06);(299.0562,3.08)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(125.0244,2.93);(147.0091,1.27);(241.0513,1.31);(256.0377,1.31);(257.0461,1.39);(283.025,2.39);(284.0331,100.0);(285.0402,67.58);(286.0434,10.63);(287.0474,1.42);(299.0562,8.34);(300.0597,1.4);(327.0508,2.71);(339.0509,1.11);(593.1495,8.64);(594.1529,2.61)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(287.0568,1.0);(287.0952,0.03203203);(287.1214,0.03103103);(287.4819,0.01201201);(288.0599,0.18018018);(289.0617,0.02602603);(449.1065,0.04104104);(595.1647,0.09409409);(596.1681,0.02702703)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(593.1498,1.0);(593.2326,0.01201201);(594.1531,0.3033033);(595.1561,0.06206206)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(125.0246,0.01901902);(147.0092,0.04204204);(149.0247,0.01001001);(175.0406,0.01101101);(177.0202,0.01101101);(211.0411,0.01201201);(212.0489,0.01401401);(217.0514,0.01501502);(227.0358,0.01301301);(239.0359,0.02002002);(240.0434,0.02602603);(241.0507,0.01801802);(255.0306,0.04004004);(256.038,0.05205205);(257.0456,0.04304304);(283.0252,0.07707708);(284.0332,1.0);(285.0399,0.5015015);(286.0435,0.07407407);(287.0461,0.01101101);(299.0562,0.03103103)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(287.056,0.01101101);(595.1646,1.0);(595.2194,0.02202202);(595.2579,0.02302302);(595.779,0.01201201);(596.1679,0.30830831);(597.1702,0.07907908);(598.1727,0.01101101)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(287.0562,0.4034034);(288.0595,0.06506507);(449.107,0.04404404);(450.1107,0.01101101);(595.1666,1.0);(595.2198,0.02202202);(595.2596,0.01901902);(596.1697,0.28828829);(597.1719,0.07107107)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(287.0571,1.0);(287.0957,0.03903904);(287.1218,0.03503504);(287.4825,0.01501502);(288.0603,0.2032032);(289.0622,0.02802803)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(287.0567,1.0);(287.0953,0.03703704);(287.1214,0.03403403);(287.482,0.01501502);(288.0598,0.19119119);(289.0616,0.02702703)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(125.0241,0.02702703);(284.0326,0.43943944);(285.04,0.51551552);(286.0434,0.08208208);(287.048,0.01101101);(299.0558,0.08008008);(300.0594,0.01401401);(327.0504,0.05305305);(328.0535,0.01101101);(339.05,0.01401401);(357.0609,0.02802803);(467.1171,0.01401401);(593.1487,1.0);(594.1521,0.31031031);(595.1546,0.06706707)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(284.0324,0.01601602);(285.0401,0.02902903);(593.1491,1.0);(593.2319,0.01201201);(594.1525,0.2982983);(595.1546,0.06406406)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(125.0244,0.02902903);(147.0091,0.01301301);(241.0513,0.01301301);(256.0377,0.01301301);(257.0461,0.01401401);(283.025,0.02402402);(284.0331,1.0);(285.0402,0.67567568);(286.0434,0.10610611);(287.0474,0.01401401);(299.0562,0.08308308);(300.0597,0.01401401);(327.0508,0.02702703);(339.0509,0.01101101);(593.1495,0.08608609);(594.1529,0.02602603)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(287.056,0.011);(595.165,1.0);(595.219,0.022);(595.258,0.023);(595.779,0.012);(596.168,0.308);(597.17,0.079);(598.173,0.011)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(287.056,0.404);(288.06,0.065);(449.107,0.044);(450.111,0.011);(595.167,1.0);(595.22,0.022);(595.26,0.019);(596.17,0.288);(597.172,0.071)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(287.057,1.0);(287.095,0.032);(287.121,0.031);(287.482,0.012);(288.06,0.18);(289.062,0.026);(449.106,0.041);(595.165,0.094);(596.168,0.027)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(287.057,1.0);(287.095,0.037);(287.121,0.034);(287.482,0.015);(288.06,0.191);(289.062,0.028)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(593.15,1.0);(593.233,0.012);(594.153,0.304);(595.156,0.062)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(284.032,0.016);(285.04,0.029);(593.149,1.0);(593.232,0.012);(594.152,0.298);(595.155,0.064)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(125.024,0.027);(284.033,0.44);(285.04,0.516);(286.043,0.082);(287.048,0.011);(299.056,0.08);(300.059,0.014);(327.05,0.053);(328.054,0.011);(339.05,0.014);(357.061,0.028);(467.117,0.014);(593.149,1.0);(594.152,0.31);(595.155,0.067)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(125.024,0.029);(147.009,0.013);(241.051,0.013);(256.038,0.013);(257.046,0.014);(283.025,0.024);(284.033,1.0);(285.04,0.676);(286.043,0.106);(287.047,0.014);(299.056,0.083);(300.06,0.014);(327.051,0.027);(339.051,0.011);(593.15,0.086);(594.153,0.026)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(287.057,1.0);(287.096,0.039);(287.122,0.036);(287.482,0.015);(288.06,0.203);(289.062,0.028)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(125.025,0.019);(147.009,0.042);(149.025,0.01);(175.041,0.011);(177.02,0.011);(211.041,0.012);(212.049,0.014);(217.051,0.015);(227.036,0.013);(239.036,0.02);(240.043,0.026);(241.051,0.018);(255.031,0.04);(256.038,0.052);(257.046,0.043);(283.025,0.077);(284.033,1.0);(285.04,0.502);(286.044,0.074);(287.046,0.011);(299.056,0.031)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,1.898460629);(29.03912516,0.5217743071);(57.03403978,0.6508532496);(87.04460446,1.854382495);(117.0551691,0.7111174678);(129.0551691,0.5496312126);(147.0657338,7.213518223);(149.0813839,0.6413632274);(161.0813839,0.3792403073);(163.0606485,0.6193363404);(165.0762985,1.493509776);(177.0762985,1.674075957);(179.0919486,0.7307568191);(189.0762985,1.236806964);(191.0919486,0.3662040423);(219.0868632,1.230903233);(221.1025133,0.3869733454);(231.0868632,0.4696073574);(249.0974279,1.849112117);(251.1130779,0.6129980331);(279.1079926,0.9125159527);(281.1236426,0.4103246751);(285.1701989,0.5549262747);(287.185849,0.5500481799);(291.1079926,0.5453146287);(301.1651135,0.8624992013);(303.1807636,0.8624992013);(309.1185573,5.166894621);(327.1291219,1.236754145);(593.2809311,12.86164463);(596.1741203,50.94595339)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(45.03403978,1.751164419);(57.03403978,1.454563395);(75.04460446,0.5935492914);(87.04460446,0.6301094779);(119.0708192,0.7104316868);(129.0551691,3.862383604);(131.0708192,1.079961608);(145.0500838,0.7700626636);(147.0657338,16.35506893);(149.0813839,1.100574191);(163.0606485,3.93492164);(165.0762985,3.848701389);(171.0657338,0.6555130445);(175.097034,0.6371153146);(177.0762985,0.728076136);(189.0762985,2.448746225);(191.0919486,0.8850252456);(219.0868632,0.7122315548);(271.1545488,0.5661259455);(273.1701989,0.5661259455);(275.185849,0.5661259455);(291.1079926,2.478092976);(293.1236426,1.720774284);(309.1185573,6.116652395);(311.1342073,1.277849102);(575.2703664,7.804537495);(579.2652811,2.601267739);(581.2809311,2.056418108);(593.2809311,23.68320082);(595.2601957,0.876932759);(596.1741203,7.527696672)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(45.03403978,3.341680804);(57.03403978,5.775877488);(61.0289544,2.408999585);(69.03403978,2.55835876);(75.04460446,2.752968512);(85.0289544,1.83511471);(87.00821896,2.076490896);(87.04460446,6.772376201);(89.02386902,1.629950627);(89.06025453,1.857224369);(91.03951908,2.123753638);(105.0551691,1.970336524);(127.0759046,1.600540908);(129.0551691,1.896803905);(131.0708192,2.997437708);(145.0500838,2.098035482);(147.0657338,13.95928679);(161.0813839,4.730185469);(163.0606485,7.139655121);(165.0762985,2.081407434);(189.0762985,5.927702765);(285.1701989,2.59962188);(291.1079926,1.705822697);(293.1236426,2.188025609);(301.1651135,1.851110183);(303.1807636,1.851110183);(309.1185573,2.950033882);(549.2547164,1.699799996);(551.2703664,1.699799996);(553.2860165,1.699799996);(593.2809311,4.220687883)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.7914845503);(56.99765427,4.058866407);(57.03403978,1.647944797);(59.01330434,1.18532539);(71.01330434,0.7843590088);(73.0289544,2.707686675);(85.0289544,0.4449528389);(87.00821896,3.712722486);(87.04460446,2.727472695);(89.02386902,1.653871519);(103.0395191,0.7406024588);(117.0551691,1.58732899);(133.0500838,1.093261426);(145.0500838,6.140542883);(161.0449984,0.6267840051);(163.0606485,9.84469489);(189.0762985,0.5979284832);(219.0504777,0.7744476592);(219.0868632,1.003968871);(235.0817778,2.05992253);(249.0610424,0.6522678052);(249.0974279,2.776653537);(265.0923425,0.6044161784);(279.1079926,2.133362714);(281.1236426,0.473641986);(295.1029072,0.8714341705);(307.1029072,2.199068844);(323.0978218,0.6056816527);(325.1134719,4.706431822);(591.2652811,5.039121008);(594.1584703,35.75375172)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.9072715698);(43.01838972,4.522639309);(56.99765427,0.9069081094);(57.03403978,0.8045770474);(59.01330434,4.06609586);(71.01330434,1.926076139);(73.0289544,1.384395457);(75.00821896,0.9393208916);(87.00821896,2.455871624);(87.04460446,1.548544787);(89.02386902,7.330131171);(91.03951908,0.7010521165);(103.0395191,0.5865015174);(133.0500838,1.397075925);(145.0500838,21.3560217);(161.0449984,2.300602279);(163.0606485,17.54453086);(175.0606485,0.6234083746);(177.0762985,0.8407950119);(189.0762985,1.261656269);(191.0919486,0.5981401204);(205.0712131,1.363658764);(219.0868632,1.328690866);(249.0974279,1.081427173);(277.0923425,0.8048210061);(279.1079926,1.596529123);(307.1029072,4.208193699);(325.1134719,2.956753562);(591.2652811,2.968951348);(591.2652811,1.596452815);(594.1584703,8.0929055)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,2.115667954);(41.00273965,3.351034812);(43.01838972,9.278447496);(55.01838972,4.051999619);(56.99765427,2.273067098);(57.03403978,7.830175275);(59.01330434,6.313384642);(71.01330434,2.319038479);(73.0289544,7.651637568);(85.0289544,3.578655304);(87.04460446,1.235937098);(89.02386902,1.877491561);(89.06025453,1.89760632);(103.0395191,1.968378949);(109.0289544,1.067653198);(131.0344337,1.268808858);(145.0500838,9.554811121);(147.0293483,1.878543164);(163.0606485,13.22039963);(189.0762985,2.215692482);(203.0555631,2.025956173);(205.0712131,1.510589394);(219.0504777,1.296009304);(219.0868632,1.044360018);(221.0661278,1.034871179);(235.0817778,1.430678275);(249.0974279,1.172589972);(265.0923425,1.636712218);(271.1545488,1.318763929);(273.1701989,1.318763929);(307.1029072,1.262274981)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(129.05462,8.27);(129.05462,8.27);(129.05462,8.27);(129.05462,8.27);(145.04954,6.18);(145.04954,6.18);(165.07575,6.44);(165.07575,6.44);(165.07575,6.44);(165.07575,6.44);(165.07575,6.44);(261.07575,14.92);(261.07575,14.92);(261.07575,14.92);(261.07575,14.92);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(287.05501,24.02);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(431.09727,21.34);(431.09727,21.34);(431.09727,21.34);(431.09727,21.34);(431.09727,21.34);(431.09727,21.34);(431.09727,21.34);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(433.11292,16.63);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(449.10784,30.76);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(451.12349,45.65);(491.1184,5.76);(491.1184,5.76);(539.17592,7.25);(565.15518,5.76);(565.15518,5.76);(565.15518,5.76);(565.15518,5.76);(565.15518,5.76);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(577.15518,37.46);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16);(595.16575,91.16)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,6.53);(57.03349,5.97);(59.04914,4.55);(103.03897,4.06);(103.03897,4.06);(127.03897,7.15);(127.03897,7.15);(129.05462,7.5);(129.05462,7.5);(129.05462,7.5);(129.05462,7.5);(147.06519,6.77);(147.06519,6.77);(147.06519,6.77);(147.06519,6.77);(147.06519,6.77);(147.06519,6.77);(161.04445,5.46);(161.04445,5.46);(161.04445,5.46);(165.07575,7.0);(165.07575,7.0);(165.07575,7.0);(165.07575,7.0);(165.07575,7.0);(219.08631,4.96);(219.08631,4.96);(245.04445,8.18);(245.04445,8.18);(245.04445,8.18);(247.0601,6.82);(247.0601,6.82);(247.0601,6.82);(247.0601,6.82);(259.0601,8.07);(259.0601,8.07);(259.0601,8.07);(259.0601,8.07);(261.07575,7.88);(261.07575,7.88);(261.07575,7.88);(261.07575,7.88);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(271.0601,14.05);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(287.05501,53.45);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(289.07066,100.0);(405.08162,7.28);(431.09727,13.66);(431.09727,13.66);(431.09727,13.66);(431.09727,13.66);(431.09727,13.66);(431.09727,13.66);(431.09727,13.66);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(433.11292,16.84);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(449.10784,15.93);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(451.12349,24.33);(509.12897,5.48);(509.12897,5.48);(537.12388,9.95);(537.12388,9.95);(537.12388,9.95);(539.17592,4.8);(549.12388,4.64);(549.12388,4.64);(549.12388,4.64);(551.13953,8.56);(551.13953,8.56);(551.13953,8.56);(551.13953,8.56);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(577.15518,34.49);(593.1501,5.57);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41);(595.16575,51.41)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,30.56);(41.03858,42.25);(57.03349,28.46);(59.04914,16.43);(71.04914,44.63);(71.04914,44.63);(103.03897,22.24);(103.03897,22.24);(129.05462,18.4);(129.05462,18.4);(129.05462,18.4);(129.05462,18.4);(131.07027,44.18);(131.07027,44.18);(131.07027,44.18);(131.07027,44.18);(147.06519,27.31);(147.06519,27.31);(147.06519,27.31);(147.06519,27.31);(147.06519,27.31);(147.06519,27.31);(163.0601,41.89);(163.0601,41.89);(163.0601,41.89);(165.07575,19.38);(165.07575,19.38);(165.07575,19.38);(165.07575,19.38);(165.07575,19.38);(217.07066,18.09);(229.04954,37.39);(229.04954,37.39);(229.04954,37.39);(229.04954,37.39);(243.06519,47.57);(243.06519,47.57);(243.06519,47.57);(243.06519,47.57);(259.0601,24.46);(259.0601,24.46);(259.0601,24.46);(259.0601,24.46);(269.04445,32.42);(269.04445,32.42);(269.04445,32.42);(269.04445,32.42);(269.04445,32.42);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(271.0601,62.29);(273.07575,40.51);(273.07575,40.51);(273.07575,40.51);(273.07575,40.51);(273.07575,40.51);(273.07575,40.51);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(289.07066,83.63);(373.05541,17.66);(377.08671,32.96);(417.11801,16.82);(417.11801,16.82);(417.11801,16.82);(417.11801,16.82);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(433.11292,37.53);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(435.12857,20.75);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(451.12349,26.24);(479.1184,22.52);(509.12897,17.08);(509.12897,17.08);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(577.15518,24.76);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35);(595.16575,24.35)

Food Sources

	Name	Group
	Sweet cherry	Fruit, Drupes	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Petunidin 3-O-rutinoside

Identification

Structure for Petunidin 3-O-rutinoside

Calculated Properties

External Links

Taxonomy as Food Phytochemical

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism