precursor

Showing entry for Juglone

Identification

PhytoHub ID
PHUB001680
Name
Juglone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
174.155
Monoisotopic Mass
174.031694053
Chemical Formula
C10H6O3
IUPAC Name
5-hydroxy-1,4-dihydronaphthalene-1,4-dione
InChI Key
KQPYUDDGWXQXHS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
SMILES
OC1=CC=CC2=C1C(=O)C=CC2=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.09e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
1.93
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
54.37
Refractivity
48.16409999999999
Polarizability
16.313054725621967
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.638911941293625
pKa (strongest acidic)
8.292097086921276
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthalenes
Super-class
Benzenoids
Sub-class
Naphthoquinones
Direct Parent Name
Naphthoquinones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Quinones", "Vinylogous acids"]
External Descriptor Annotations
["a quinone", "alpha-Naphthoquinones", "naphthoquinone"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Ketone", "Naphthoquinone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Quinone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,0.8808955876);(94.04131312,2.044127467);(108.020578,1.348853255);(116.0256639,1.306103067);(117.0334885,1.941439369);(118.0413131,2.178673375);(120.020578,7.745148496);(121.0284026,2.578296207);(122.0362272,2.309082117);(130.0049288,1.571604262);(131.0127534,1.037782666);(132.020578,1.652236308);(144.020578,5.535654894);(145.0284026,3.967005511);(145.9998429,1.520873162);(146.0362272,15.05034479);(147.0076675,1.647331145);(147.0396146,1.541082944);(148.0154921,5.079611488);(149.0233167,1.371683288);(157.9998429,1.295152799);(159.0076675,1.083857029);(174.0311413,13.81289413);(175.0345283,1.574172834)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,1.433164158);(71.03115062,1.148126795);(73.04679982,12.8349645);(74.04796012,1.098239606);(89.04171392,0.9890420373);(108.020578,0.9911188263);(130.0049288,1.471197838);(132.020578,1.067175129);(133.0284026,1.181059275);(144.020578,1.471532731);(145.0284026,3.001086625);(146.0362272,1.304323814);(149.0417139,1.908764144);(164.0651877,1.551656595);(166.0808369,0.9774731297);(174.0311413,2.979440487);(175.0389659,2.126493336);(177.036628,1.35542679);(192.0601018,1.651684517);(201.036628,1.52610917);(203.0522772,5.756274264);(204.0545751,1.014067995);(205.0315421,2.069961774);(216.0601018,1.655488435);(217.0679264,1.186983717);(218.075751,3.826935352);(220.0550159,2.029156414);(231.0471913,5.456783182);(232.0495561,1.024435967);(245.0628405,1.10387849);(246.0706651,2.578935917)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(39.02292522,0.8808955876);(94.04131312,2.044127467);(108.020578,1.348853255);(116.0256639,1.306103067);(117.0334885,1.941439369);(118.0413131,2.178673375);(120.020578,7.745148496);(121.0284026,2.578296207);(122.0362272,2.309082117);(130.0049288,1.571604262);(131.0127534,1.037782666);(132.020578,1.652236308);(144.020578,5.535654894);(145.0284026,3.967005511);(145.9998429,1.520873162);(146.0362272,15.05034479);(147.0076675,1.647331145);(147.0396146,1.541082944);(148.0154921,5.079611488);(149.0233167,1.371683288);(157.9998429,1.295152799);(159.0076675,1.083857029);(174.0311413,13.81289413);(175.0345283,1.574172834)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(39.02292522,0.8808955876);(94.04131312,2.044127467);(108.020578,1.348853255);(116.0256639,1.306103067);(117.0334885,1.941439369);(118.0413131,2.178673375);(120.020578,7.745148496);(121.0284026,2.578296207);(122.0362272,2.309082117);(130.0049288,1.571604262);(131.0127534,1.037782666);(132.020578,1.652236308);(144.020578,5.535654894);(145.0284026,3.967005511);(145.9998429,1.520873162);(146.0362272,15.05034479);(147.0076675,1.647331145);(147.0396146,1.541082944);(148.0154921,5.079611488);(149.0233167,1.371683288);(157.9998429,1.295152799);(159.0076675,1.083857029);(174.0311413,13.81289413);(175.0345283,1.574172834)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(59.887562,0.590371);(78.857483,6.131856);(115.954533,0.665238);(129.97777,0.954799);(133.011195,0.59277);(142.924628,100.0);(144.969354,0.930174);(146.991464,1.147892);(154.947507,1.986056);(157.004219,1.657852);(158.031148,2.053736);(160.902725,13.649668)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(118.8384,100.0);(134.864295,0.586904);(136.839185,0.740754);(150.909631,0.777246);(164.896195,2.18324);(169.009437,0.600572);(178.95506,15.102382);(181.908395,15.657127);(196.956713,1.362006)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(134.864678,100.0);(148.911389,34.788309);(150.86399,0.995876);(152.855726,1.767354);(180.916209,1.034875);(182.883345,2.079568);(194.934155,13.053913);(197.903449,0.827266);(212.937012,1.170988)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(53.156883,0.00047222);(54.503277,0.00047994);(55.017578,0.00430952);(56.578413,0.00049823);(57.0332,0.01785004);(58.028488,0.00516576);(59.01245,0.09535983);(60.015874,0.00045283);(60.83251,0.00043421);(61.986971,0.01993212);(63.402748,0.00040516);(63.96106,0.01596562);(65.997076,0.00211356);(66.257283,0.00054782);(67.017557,0.00290193);(68.01277,0.00291305);(68.996823,0.02303527);(69.0332,0.01124306);(70.028378,0.00138835);(71.012457,0.02203315);(71.048855,0.0147492);(72.00775,0.00282323);(72.052213,0.00043986);(72.991747,0.0158035);(73.028166,0.02198569);(74.023373,0.00269636);(75.007404,0.01419827);(76.968879,0.01740466);(77.96421,0.00890025);(78.964609,0.00113766);(78.984586,0.13337582);(79.956015,0.07793208);(79.983911,0.0024299);(79.987955,0.00449435);(80.586982,0.00041745);(80.96384,0.01042486);(80.980353,0.01940542);(80.988817,0.00051162);(81.033196,0.00466675);(81.95175,0.00284607);(82.028484,0.0021444);(83.012487,0.02353582);(83.048878,0.0232385);(83.937237,0.00049546);(84.004842,0.00056179);(84.007711,0.00822702);(84.015793,0.00041667);(84.044062,0.00130746);(84.052278,0.00171323);(85.028154,0.02115105);(85.064491,0.00980031);(86.023382,0.00872755);(86.141385,0.00051241);(87.007434,0.01808171);(87.043732,0.00959625);(88.039037,0.00092966);(89.023058,0.05602106);(89.076281,0.00046592);(89.924417,0.00136415);(90.026424,0.00362782);(90.932124,0.00228818);(91.017588,0.01349353);(91.020756,0.00752144);(91.026957,0.0005057);(93.000195,0.01890749);(93.033182,0.00439716);(93.97145,0.00071921);(93.995464,0.01990756);(94.028602,0.00054946);(94.97946,0.01302027);(94.995935,0.00101132);(95.012513,0.01100517);(95.048814,0.00717183);(96.007762,0.01324749);(96.044148,0.00233998);(96.958705,0.01401168);(96.991741,0.00219713);(97.002996,0.01957915);(97.028135,0.03959367);(97.061087,0.00088679);(97.064512,0.08458264);(97.98701,0.0026502);(98.023398,0.01418152);(98.067847,0.00306341);(99.007391,0.03034003);(99.043757,0.01482451);(99.08019,0.01472742);(99.924409,0.01288169);(99.935563,0.00200379);(100.002643,0.00190751);(100.010693,0.00219699);(100.038975,0.00668838);(100.925111,0.00054352);(100.932166,0.00331175);(100.986538,0.00065808);(101.023039,0.0246651);(101.059484,0.01754572);(102.018355,0.01501994);(103.002315,0.00187699);(107.049025,0.00129288);(108.020276,0.00056761);(108.044092,0.00449692);(109.027745,0.00066545);(109.064537,0.01626934);(109.966613,0.00179934);(110.023432,0.00200201);(110.067901,0.00234024);(111.007495,0.01792503);(111.018709,0.00940237);(111.043803,0.01192505);(111.080195,0.13013877);(111.401105,0.00045109);(112.002685,0.07243685);(112.009902,0.00063937);(112.014818,0.0012069);(112.039022,0.00450132);(112.083508,0.00918043);(112.986682,0.00364346);(112.997938,0.03607646);(113.005907,0.00161526);(113.010117,0.00047724);(113.023156,0.01886311);(113.059505,0.00374458);(113.924904,0.00052664);(113.939957,0.0006023);(113.981932,0.00516213);(114.01834,0.01203149);(114.922882,0.03516736);(114.932725,0.00119753);(114.959274,0.00790284);(115.002504,0.00285499);(115.038724,0.01128004);(115.074888,0.00138047);(115.915213,0.00059621);(115.919451,0.03180695);(115.930597,0.00353804);(116.034073,0.00185951);(116.927247,0.03261251);(116.938432,0.00210419);(117.002616,0.00057158);(117.017839,0.00095788);(117.033234,0.00055445);(118.028264,0.00065696);(119.012526,0.02533224);(122.273465,0.00047535);(123.007341,0.00063729);(125.059195,0.00056115);(125.096003,0.0171785);(125.994552,0.00208418);(126.018448,0.0018628);(126.099275,0.00189563);(126.928745,0.00061765);(126.951677,0.00064058);(126.994383,0.00211791);(127.002319,0.00124729);(127.038913,0.00808978);(127.075223,0.19813477);(127.111566,0.12621496);(127.998046,0.00053985);(128.034016,0.00402466);(128.07041,0.002858);(128.07858,0.03692996);(128.106769,0.0016582);(128.114834,0.01635996);(128.97533,0.00152751);(128.991433,0.00635236);(129.018113,0.01154715);(129.054457,0.02399947);(129.090885,0.04345029);(129.095983,0.00074644);(129.127165,0.00051853);(129.951644,0.00205886);(130.01323,0.0022154);(130.049683,0.00055032);(130.057903,0.00056914);(130.085853,0.00097458);(130.09425,0.00258271);(130.94289,0.00737233);(130.954229,0.04594339);(130.96325,0.00056629);(130.979063,0.00045964);(131.012551,0.0006234);(131.033797,0.00056671);(131.049018,0.04606628);(131.070271,0.01128578);(131.075424,0.00045857);(131.081339,0.02037374);(131.925629,0.00269076);(132.933536,0.00764435);(139.002577,0.00838437);(139.013643,0.00392276);(139.038524,0.00046108);(139.891062,0.00209718);(139.992323,0.00070137);(139.997747,0.05084052);(140.008578,0.00269155);(140.034327,0.01076375);(140.948404,0.00054481);(140.993268,0.00287821);(141.000958,0.00170688);(141.018045,0.01308206);(141.029168,0.00123175);(141.054577,0.01350095);(141.889319,0.00130179);(141.926986,0.00612722);(141.94637,0.00059028);(141.956515,0.01173298);(142.013503,0.00616085);(142.890769,0.00094288);(142.897027,0.04288662);(142.923806,0.00895545);(142.934377,0.00049093);(142.936324,0.00046748);(142.943021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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(52.791375,0.00100399);(54.50786,0.00102747);(54.558804,0.000964);(55.017563,0.00829819);(55.830026,0.0010459);(57.033226,0.03737329);(57.36169,0.00090783);(57.957284,0.00106364);(58.028455,0.00542537);(58.468434,0.00096406);(59.012454,0.17109455);(59.014085,0.00342911);(60.367139,0.00094027);(60.728742,0.00095492);(61.145122,0.00099207);(61.986995,0.03275634);(62.996241,0.00101061);(63.961043,0.04349821);(65.002027,0.00210192);(65.956865,0.00324808);(65.997245,0.0026712);(67.017515,0.00560015);(68.012788,0.00792477);(68.975481,0.0008706);(68.996822,0.04386096);(69.033255,0.02590476);(70.028387,0.00222886);(71.012446,0.04162027);(71.048882,0.03273454);(71.669388,0.00113868);(72.007738,0.00344912);(72.991759,0.02876379);(73.028145,0.04086505);(74.023399,0.00548379);(74.203961,0.00091744);(75.007427,0.01798237);(76.968824,0.04034514);(77.964207,0.02046104);(78.964601,0.00100411);(78.984575,0.28359846);(79.953525,0.00213707);(79.956012,0.19568121);(79.984045,0.00313431);(79.987896,0.00542907);(80.955566,0.00115605);(80.96382,0.02160568);(80.980344,0.04639486);(80.988797,0.00209097);(80.996694,0.0009075);(81.033267,0.00827258);(81.579468,0.00098866);(81.951793,0.01302025);(82.233669,0.00101716);(82.785715,0.00106351);(83.012481,0.03928752);(83.048915,0.04598846);(84.007786,0.01050913);(84.015858,0.00227578);(84.118867,0.00103145);(85.028191,0.03566652);(85.064525,0.01620973);(86.023362,0.01253773);(87.00744,0.02996284);(87.043766,0.01607067);(89.02306,0.08235849);(89.924255,0.00399485);(90.026282,0.00715599);(90.931995,0.00266246);(91.017599,0.05257364);(91.020652,0.00853164);(91.740866,0.00103895);(91.992442,0.00219412);(92.987676,0.00490693);(93.000214,0.04746448);(93.033199,0.00656932);(93.971712,0.0029341);(93.99547,0.05587337);(94.979546,0.0242199);(94.995973,0.00571709);(95.012399,0.00948985);(95.048871,0.01266664);(96.007814,0.01912057);(96.044226,0.00115795);(96.958713,0.02392608);(96.991796,0.00239879);(97.002965,0.03237535);(97.028148,0.05551679);(97.064515,0.13658735);(97.124083,0.00094568);(97.98706,0.00581628);(97.999615,0.00115877);(98.023344,0.02023576);(98.067896,0.00373913);(99.007423,0.04487841);(99.043741,0.02237214);(99.080178,0.02919579);(99.924459,0.02823145);(99.93544,0.00118801);(100.002636,0.0045313);(100.039002,0.00519381);(100.925061,0.00124146);(100.932228,0.00710414);(101.023106,0.03971921);(101.059434,0.02881697);(102.018293,0.01555321);(106.028398,0.00107468);(106.66842,0.00104108);(107.049069,0.00104722);(108.020176,0.00111344);(108.044206,0.00926183);(108.212653,0.00112692);(108.527644,0.00103189);(109.064547,0.03014827);(109.966524,0.00264421);(110.02343,0.00273402);(110.067876,0.00214681);(111.007478,0.02636663);(111.018568,0.01069335);(111.043787,0.0195479);(111.0802,0.2261937);(111.998479,0.00135068);(112.002695,0.1027988);(112.01023,0.00146646);(112.015089,0.00293502);(112.039036,0.00738425);(112.04729,0.00097705);(112.083563,0.0130904);(112.986713,0.00407508);(112.997911,0.05174228);(113.005685,0.00134724);(113.023017,0.0271567);(113.034391,0.0014616);(113.059491,0.00573755);(113.095775,0.00106918);(113.981918,0.0042822);(114.018336,0.01499454);(114.026337,0.00104631);(114.922788,0.0455417);(114.932683,0.00230919);(114.959259,0.0167127);(115.002358,0.00370543);(115.019415,0.00152609);(115.038742,0.0180417);(115.07514,0.0011915);(115.919409,0.05638158);(115.930665,0.0050541);(116.034718,0.0015674);(116.927204,0.07023933);(116.938523,0.00690425);(117.033247,0.00505236);(119.01255,0.07608729);(119.04942,0.00113757);(123.080441,0.00113774);(125.09601,0.03638033);(125.994623,0.00183317);(126.928738,0.00152448);(126.994446,0.00255558);(127.002694,0.00119644);(127.038827,0.0028553);(127.075237,0.27574373);(127.111567,0.22705326);(127.997694,0.00106396);(128.034121,0.00271141);(128.078572,0.04939791);(128.10668,0.00536558);(128.114806,0.02830468);(128.975091,0.0012547);(128.991344,0.0109844);(129.018041,0.01518402);(129.054499,0.03199577);(129.090895,0.08598122);(129.095542,0.00144855);(129.166961,0.0010291);(129.951626,0.00128032);(130.013579,0.00130477);(130.040922,0.00129705);(130.049625,0.00106485);(130.094188,0.00263247);(130.942958,0.00785157);(130.954221,0.07561972);(131.012603,0.00210123);(131.044076,0.00177071);(131.048992,0.13802913);(131.070066,0.0132579);(131.081402,0.03509206);(131.925757,0.01167201);(132.933607,0.01271971);(139.002361,0.00889484);(139.013699,0.00251406);(139.021684,0.00113875);(139.038739,0.00282274);(139.891138,0.00361401);(139.997713,0.0538931);(140.007991,0.00127276);(140.034134,0.01188114);(140.898358,0.00108816);(140.948524,0.00115157);(140.993023,0.00096245);(141.001043,0.00149282);(141.018249,0.01378989);(141.029161,0.00105562);(141.054428,0.01399806);(141.926535,0.00796444);(141.956474,0.01621513);(142.013409,0.00251177);(142.897083,0.09426431);(142.923913,0.01082277);(142.943133,0.02451815);(142.954371,0.01337385);(143.03391,0.01535663);(143.897732,0.15872334);(144.029134,0.01831554);(144.044392,0.00162926);(144.896573,0.10026722);(1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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.54266,0.00167505);(53.127129,0.00156765);(54.827425,0.00146575);(55.017514,0.02714795);(56.1916,0.00164488);(56.727037,0.00159424);(57.033208,0.10885821);(58.028419,0.02345503);(59.012471,0.33277241);(59.872118,0.00158985);(61.703012,0.00169185);(61.986992,0.06204269);(63.961078,0.18407228);(65.001928,0.00248719);(65.956834,0.02051442);(65.997143,0.00816755);(67.017588,0.0143426);(67.892772,0.00198636);(68.012775,0.02459402);(68.920211,0.00161745);(68.971917,0.00187132);(68.996832,0.10561148);(69.033194,0.05982323);(70.028387,0.00221744);(71.012479,0.07693858);(71.04891,0.07225455);(71.494904,0.00197446);(72.007709,0.01050978);(72.052023,0.00206202);(72.991751,0.05236798);(73.028144,0.07139387);(74.023347,0.01319383);(75.007379,0.02748251);(76.968882,0.13255118);(77.964184,0.04371843);(78.964696,0.01436503);(78.984575,0.69217966);(78.986789,0.00914715);(79.956009,0.55473209);(79.979658,0.00249462);(79.983941,0.01712331);(79.987957,0.02785098);(80.95532,0.00429348);(80.963832,0.05119257);(80.980339,0.11419098);(80.98873,0.00239477);(81.03317,0.03033662);(81.951788,0.04836972);(82.028452,0.00243588);(82.039396,0.00185326);(83.012466,0.08085498);(83.048876,0.11171154);(84.007702,0.01822037);(84.015852,0.00168673);(84.043966,0.00571034);(84.052188,0.00472597);(84.29841,0.00179145);(84.948497,0.01891305);(85.02816,0.06808989);(85.064525,0.04075361);(85.261222,0.00182388);(85.944914,0.00181522);(85.999612,0.00184138);(86.023524,0.01291176);(87.007367,0.04271448);(87.043751,0.03565025);(87.507954,0.00185266);(87.687172,0.00196116);(88.039111,0.00414121);(88.918656,0.001786);(89.023046,0.14604855);(89.705172,0.00174205);(89.736114,0.00177207);(89.924368,0.00426714);(90.026261,0.00319129);(90.932257,0.00602426);(91.017597,0.28718129);(91.020609,0.02149015);(91.886417,0.00178925);(91.99234,0.01402612);(92.987632,0.04529613);(93.000245,0.14756332);(93.03317,0.02434006);(93.971567,0.0229261);(93.992265,0.00245237);(93.995474,0.17589673);(93.998994,0.00311181);(94.003532,0.00529238);(94.979431,0.06039939);(94.995917,0.02495218);(95.012464,0.02559109);(95.048875,0.0423041);(95.145458,0.00161586);(95.991328,0.00185574);(96.007674,0.02748176);(96.044028,0.00530009);(96.958749,0.04790181);(96.991766,0.00862186);(97.003011,0.05333108);(97.028133,0.09463212);(97.064547,0.18442769);(97.986917,0.00511859);(98.023336,0.03118284);(98.035688,0.00203389);(98.067795,0.00492538);(98.605273,0.0020638);(98.954554,0.00216687);(99.007476,0.0685039);(99.043685,0.03250902);(99.080141,0.06467813);(99.924417,0.08241441);(99.93561,0.01776542);(100.002579,0.00398934);(100.039099,0.00597998);(100.083501,0.0028705);(100.924487,0.00214627);(100.932247,0.0138072);(101.003804,0.00609994);(101.023075,0.04479355);(101.038651,0.0024216);(101.059399,0.04120485);(102.018269,0.01410293);(103.017715,0.00268119);(106.028419,0.01459333);(106.979561,0.00182167);(107.048812,0.01978929);(108.020284,0.00563521);(108.044074,0.01040443);(108.071488,0.00161918);(109.015539,0.01684038);(109.02778,0.00451687);(109.064542,0.05158878);(110.023385,0.00629268);(110.068153,0.0020104);(111.007502,0.05038299);(111.011562,0.00184661);(111.018656,0.01442032);(111.043872,0.025841);(111.080265,0.39089416);(112.002668,0.14819693);(112.039082,0.00735333);(112.083485,0.02997085);(112.986545,0.0051198);(112.997964,0.06676029);(113.005722,0.00227123);(113.023034,0.03008047);(113.059354,0.00565627);(113.924948,0.00338029);(113.982062,0.00842017);(114.007422,0.00166574);(114.018367,0.01083904);(114.922983,0.05406169);(114.932609,0.00629515);(114.959243,0.04570937);(115.002306,0.00251105);(115.019499,0.00477463);(115.038724,0.01962611);(115.919455,0.16167792);(115.930807,0.0022814);(116.904338,0.00168273);(116.927251,0.15431487);(116.938384,0.03829891);(116.94249,0.00177829);(117.018342,0.00189315);(117.03338,0.04636412);(118.028483,0.00556012);(119.012559,0.23897353);(119.048914,0.00609037);(121.623226,0.00174905);(122.19291,0.00181467);(123.079863,0.00227943);(124.002513,0.00166858);(125.095978,0.07311753);(125.994627,0.00589973);(126.099197,0.00668333);(127.038871,0.00764143);(127.075243,0.30380555);(127.111586,0.33013393);(128.078535,0.06220914);(128.106864,0.00501486);(128.115054,0.04132067);(128.991379,0.01416313);(129.017966,0.00970931);(129.054447,0.02128531);(129.090914,0.14980703);(130.041149,0.00979932);(130.086283,0.00402464);(130.093582,0.00191249);(130.931473,0.00191354);(130.942825,0.01431661);(130.954237,0.11934122);(131.012419,0.0061709);(131.049034,0.38818729);(131.0701,0.01345669);(131.08134,0.05875967);(131.925826,0.03800033);(132.933522,0.01020579);(133.02861,0.00189817);(138.230749,0.00205489);(139.00258,0.00772633);(139.891154,0.00506092);(139.997812,0.05550839);(140.034285,0.01452676);(141.018164,0.00574918);(141.054516,0.00837066);(141.889005,0.0020631);(141.926493,0.02213585);(141.956592,0.01547748);(142.416038,0.00205839);(142.890903,0.00716666);(142.897051,0.25329988);(142.923743,0.01727549);(142.942996,0.03860811);(142.954094,0.00994292);(143.0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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.118467,0.00027831);(50.312915,0.00037594);(50.456736,0.00007925);(51.212229,0.00019908);(51.213135,0.00030177);(51.264776,0.00029268);(51.353531,0.00042598);(51.478815,0.00027202);(51.919551,0.00038843);(52.21245,0.00037278);(52.423576,0.00038269);(53.836751,0.00036802);(55.055085,0.00149789);(55.158329,0.00040548);(55.288357,0.00034997);(56.050274,0.00120052);(56.24083,0.00040408);(56.457173,0.00017128);(56.863027,0.00038238);(56.965588,0.00615086);(57.034289,0.00062558);(57.070643,0.0007486);(57.256921,0.00022255);(57.614945,0.00008772);(58.065945,0.00560479);(58.906358,0.00028015);(58.988555,0.00054148);(59.049915,0.0132794);(59.061182,0.00090819);(59.149398,0.00032285);(60.045126,0.00028938);(60.416981,0.00023842);(61.01144,0.00334329);(61.040346,0.00015586);(61.182417,0.00029177);(61.836671,0.00014707);(61.917129,0.00027718);(61.932048,0.00039207);(62.019241,0.00172861);(62.990462,0.00009529);(64.11928,0.0003783);(64.269488,0.00029385);(64.802602,0.00007909);(64.941827,0.00038039);(66.637608,0.00009398);(67.054996,0.00276139);(67.993803,0.00089106);(68.058364,0.00095658);(68.535434,0.000084);(69.034215,0.00022946);(69.070547,0.00117568);(69.487307,0.00033692);(70.065789,0.01486416);(71.050029,0.00012202);(71.325178,0.00021566);(72.045101,0.00058374);(72.081534,0.00034009);(72.313164,0.00038142);(73.029144,0.00010114);(73.102297,0.00033188);(73.181894,0.00009898);(73.74344,0.00033114);(73.851729,0.00039335);(73.914739,0.00035077);(74.060777,0.00123879);(74.097165,0.00009052);(74.113104,0.00014634);(75.94524,0.00040341);(76.617226,0.00021828);(76.999122,0.00894788);(78.465608,0.0003458);(79.021857,0.00603137);(79.054886,0.00031424);(79.817207,0.00043723);(80.063273,0.00020907);(80.674588,0.00041547);(81.070501,0.00692675);(82.065669,0.00029575);(82.547981,0.00036832);(83.055256,0.00017622);(83.0863,0.00066791);(84.044896,0.00029637);(84.110629,0.00039203);(85.029059,0.00015338);(85.040217,0.00031652);(85.52218,0.00028094);(86.004258,0.00159614);(86.060615,0.00066321);(86.097109,0.00034124);(87.044603,0.01094979);(88.076451,0.00016116);(88.780826,0.00028666);(89.060232,0.00178606);(89.084361,0.00009005);(89.260614,0.00038467);(89.883753,0.0002651);(90.483451,0.0032141);(91.054775,0.00111092);(92.867394,0.00024822);(93.07037,0.00209157);(94.222978,0.00024184);(95.086047,0.00367378);(95.363771,0.00035625);(95.522888,0.00021421);(96.044775,0.00035731);(96.081213,0.00203297);(96.089614,0.00013654);(97.065182,0.00042848);(97.99504,0.02797287);(98.060515,0.00045495);(98.096868,0.03967501);(98.975807,0.35740895);(99.100254,0.00136946);(99.298066,0.0002337);(99.488629,0.01372248);(100.076134,0.01105678);(100.112485,0.00106718);(101.06017,0.0002157);(102.055375,0.00087572);(104.070851,0.00045718);(105.070343,0.00272543);(107.000295,0.19136481);(107.08586,0.00033946);(107.502185,0.00296476);(107.989971,0.00047141);(107.998316,0.00652373);(108.493849,0.06165281);(109.077297,0.00017133);(109.101572,0.00095652);(109.491819,0.00065368);(110.076953,0.00039003);(110.10483,0.00845672);(112.076207,0.00057513);(112.651146,0.00030579);(113.042281,0.00011485);(113.071241,0.01565375);(113.976655,0.00025483);(114.008126,0.01290593);(114.055325,0.00578622);(114.091628,0.01616114);(114.459113,0.00011917);(114.986376,0.0003679);(115.087003,0.00402993);(115.501644,0.00223505);(115.591128,0.00035739);(116.005536,1.0);(116.070893,0.00921708);(116.107286,0.031507);(116.350726,0.00028203);(116.507521,0.0339391);(116.986204,0.26270431);(117.003397,0.03480592);(117.0077,0.00347135);(117.069982,0.00042314);(117.110641,0.0007739);(117.499034,0.02158932);(117.877918,0.00026699);(118.086452,0.00377911);(119.085718,0.00600059);(119.951324,0.00011149);(120.081297,0.00023939);(120.089194,0.00017714);(121.076503,0.0001055);(123.013303,0.0813256);(123.493269,0.0004426);(123.514981,0.00092625);(123.991681,0.00176865);(124.011322,0.00066763);(125.010733,0.15717055);(125.512281,0.00318838);(125.879151,0.00009261);(126.00858,0.0045962);(126.372799,0.00023135);(127.513322,0.00543934);(128.107251,0.00013819);(128.201759,0.00017233);(129.102439,0.00103668);(129.490193,0.00666723);(130.020704,0.00048657);(130.122477,0.00011837);(130.159169,0.0001263);(130.561034,0.0002905);(130.963143,0.00100144);(130.990428,0.00068215);(131.001775,0.00889246);(131.085606,0.00583191);(131.621505,0.0002928);(132.018377,0.01181914);(132.080541,0.00116988);(132.08901,0.00014128);(132.102024,0.00480184);(132.958315,0.0145958);(132.990723,0.00064251);(133.101339,0.00659574);(133.70293,0.00043599);(134.096471,0.00128095);(134.104592,0.00012398);(134.996575,0.09237747);(135.064838,0.0004251);(137.001718,0.03218563);(137.503361,0.00036686);(138.000054,0.00087551);(138.099325,0.0000986);(138.127703,0.00191905);(138.495261,0.03276754);(138.693658,0.00033111);(138.997766,0.00029998);(139.458584,0.00029722);(142.050052,0.00131749);(142.379404,0.0003614);(144.040385,0.0051877);(144.080713,0.00018557);(144.98807,0.00051838);(145.028343,0.00012096);(145.101264,0.000698);(14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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.534855,0.00027022);(51.343944,0.00029903);(51.683166,0.00035643);(52.156197,0.00035699);(52.213511,0.00009947);(52.301623,0.00010903);(52.362071,0.0003898);(52.917175,0.00023624);(53.215423,0.00039377);(53.279624,0.00028446);(54.304706,0.00035306);(54.306336,0.00036644);(54.353917,0.00018107);(55.018676,0.00018519);(55.054997,0.00617595);(55.699891,0.00039309);(56.050276,0.00708055);(56.412851,0.00021377);(56.759943,0.00019732);(56.965544,0.02937566);(57.001772,0.00033785);(57.0343,0.00192372);(57.070669,0.00135484);(57.448682,0.00024682);(57.570392,0.00049342);(58.065884,0.01291472);(58.522033,0.00030166);(58.721187,0.00034507);(58.988682,0.00051022);(59.049883,0.03176647);(59.061166,0.00053469);(59.508098,0.0003791);(60.045175,0.00014134);(60.173426,0.00018878);(60.284392,0.00046702);(61.011405,0.01057363);(61.373744,0.00027305);(62.019255,0.00295656);(62.725157,0.00044324);(62.873701,0.00059616);(62.916877,0.0001738);(62.930261,0.00026291);(63.042768,0.00024537);(63.198643,0.00187723);(63.200215,0.00171637);(63.559602,0.00047326);(63.816129,0.00050162);(63.834637,0.0004964);(66.193219,0.00051075);(66.572112,0.00044911);(67.05496,0.00984013);(67.093477,0.0003553);(67.129327,0.00025399);(67.993848,0.00327593);(68.050291,0.00072497);(68.05827,0.00431406);(68.618179,0.00042396);(69.034236,0.00013097);(69.070596,0.0059823);(70.065841,0.04944526);(70.552466,0.00037134);(71.049746,0.00022927);(71.672727,0.00102339);(71.673671,0.00089635);(72.045094,0.00383352);(72.081494,0.0017349);(73.029135,0.00015757);(73.065376,0.00016337);(73.49009,0.0001719);(73.706075,0.00040079);(73.809792,0.00010367);(74.060734,0.00419987);(75.493405,0.00018943);(76.504366,0.00019483);(76.710463,0.00048974);(76.998971,0.01587583);(77.283795,0.00027478);(78.014322,0.00050616);(78.421547,0.00011332);(79.021855,0.01119553);(79.05489,0.00434009);(79.171163,0.00010306);(80.0502,0.00156648);(80.736487,0.00041883);(81.048864,0.00032904);(81.070512,0.01718409);(81.389889,0.00032654);(81.674872,0.00022806);(82.065739,0.00014443);(82.07376,0.00019473);(83.086144,0.0009751);(84.00676,0.00037831);(84.045093,0.0001436);(84.081596,0.0003735);(84.392626,0.00048864);(84.436279,0.00047572);(85.029055,0.0001268);(85.040203,0.00011198);(85.065378,0.00013248);(86.004153,0.02885151);(86.060678,0.00488761);(86.096991,0.00158077);(87.044622,0.00883815);(87.152,0.00038315);(87.4911,0.00025733);(87.678527,0.00009881);(88.076376,0.00129975);(89.060393,0.00104414);(89.882476,0.00046109);(89.979277,0.00057648);(90.055383,0.00018548);(90.483519,0.01012304);(91.054748,0.00558736);(93.070419,0.00320765);(93.177047,0.00031745);(94.065573,0.00088784);(94.073883,0.00015162);(95.009353,0.01306119);(95.086047,0.00478603);(96.044856,0.00072604);(96.081277,0.00973219);(96.08922,0.00036879);(96.121369,0.00037045);(97.028642,0.00015361);(97.065265,0.00102368);(97.181404,0.00046541);(97.994936,0.0299357);(98.060299,0.00062238);(98.096923,0.13554334);(98.45409,0.00034363);(98.975792,0.38551419);(99.100219,0.00615146);(99.103787,0.00011806);(99.218988,0.00054186);(99.48863,0.05518117);(99.937316,0.00052491);(99.988091,0.0003488);(100.076138,0.01694898);(100.112469,0.00500956);(100.770408,0.00032986);(101.060183,0.0001299);(101.671796,0.00046749);(102.055318,0.0012207);(104.071046,0.00011469);(104.283629,0.00010706);(104.65026,0.00044525);(105.033965,0.0001974);(105.070366,0.00767658);(106.065712,0.00029321);(107.000309,0.20837149);(107.049714,0.00011685);(107.085937,0.00060329);(107.502036,0.00322009);(107.989952,0.00359289);(107.998215,0.00793613);(108.493876,0.30548191);(108.99562,0.00308007);(109.101468,0.00172617);(109.491775,0.01101604);(109.495613,0.00033341);(110.060753,0.00035212);(110.104881,0.0063866);(111.080196,0.00010928);(112.014866,0.0001086);(112.076166,0.00017945);(112.112354,0.00112143);(113.042223,0.00011845);(113.060079,0.00019924);(113.071233,0.02486165);(114.00809,0.01134363);(114.055235,0.01094409);(114.091663,0.03252603);(114.986457,0.00136705);(115.075515,0.00013431);(115.086899,0.00181195);(115.094979,0.00085288);(115.099443,0.00042661);(115.501695,0.02708021);(116.00555,1.0);(116.070889,0.01105873);(116.107244,0.07323027);(116.255271,0.00039128);(116.3489,0.00047827);(116.507474,0.03422305);(116.511351,0.00029829);(116.986144,0.30550391);(116.99604,0.00040184);(117.003391,0.03992637);(117.007573,0.00361701);(117.070228,0.00122183);(117.110594,0.0025718);(117.499052,0.11741914);(117.698083,0.00010632);(118.000655,0.00125147);(118.06531,0.00022455);(118.08645,0.00358763);(118.496901,0.00141112);(118.553386,0.00036612);(118.775532,0.00047766);(118.942924,0.00014652);(119.085725,0.01016366);(119.951103,0.00015222);(120.001918,0.00070832);(120.081073,0.00121579);(120.089305,0.00014588);(121.07582,0.00027681);(123.013253,0.09073389);(123.514815,0.00021903);(123.991787,0.00158486);(124.011228,0.00170901);(124.506701,0.00595583);(125.010697,0.15547259);(125.512353,0.00308462);(126.00851,0.00263693);(127.513316,0.00449922);(128.034547,0.00021027);(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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.952831,0.00032557);(53.347339,0.00018434);(53.579176,0.00024844);(54.326474,0.00026447);(54.43929,0.00014526);(54.519684,0.00014835);(55.055065,0.00071466);(55.612787,0.00022122);(56.563448,0.00030747);(56.859187,0.00014888);(56.965567,0.0014939);(57.07069,0.00078617);(57.617538,0.00018664);(58.066111,0.00028767);(58.197228,0.00034035);(59.00072,0.00017461);(59.04994,0.00609013);(59.957581,0.00033349);(60.04513,0.00025117);(60.056378,0.19374938);(61.011425,0.00057365);(61.05344,0.00070643);(61.708713,0.00016853);(62.019313,0.00076555);(62.893361,0.00031754);(62.982453,0.00079304);(63.026595,0.00015119);(64.848807,0.00031907);(65.773713,0.00031619);(67.054985,0.00339247);(67.113444,0.00019791);(67.226256,0.00020451);(67.479264,0.00023728);(67.993922,0.00072988);(68.058279,0.00020915);(68.140947,0.00030713);(68.739972,0.00029899);(68.801344,0.0003327);(69.070638,0.00034893);(69.108027,0.00023938);(70.065823,0.25596123);(71.049979,0.0001744);(71.069204,0.00816182);(71.426726,0.00038075);(72.081453,0.02363842);(73.152103,0.00024445);(74.06064,0.00031754);(75.01993,0.00016621);(76.999101,0.00544554);(77.648698,0.00032227);(78.357215,0.00029074);(79.021912,0.00030426);(79.054873,0.00107783);(79.845351,0.00037645);(79.858746,0.00021505);(80.597669,0.00018525);(81.070488,0.00766262);(81.073048,0.00031287);(82.065788,0.00015381);(83.041521,0.00023777);(83.086085,0.00070447);(84.081449,0.00018127);(85.268767,0.00035201);(85.481931,0.00033284);(85.638283,0.00016365);(85.835661,0.00023567);(86.004202,0.00206711);(86.944823,0.00024848);(87.044644,0.0267919);(87.211974,0.00026189);(87.531169,0.00017283);(87.808308,0.00015531);(88.101279,0.00038002);(88.683997,0.00019298);(88.688167,0.00016914);(89.060251,0.00511944);(90.483544,0.00267826);(91.054733,0.0059881);(91.749146,0.00017153);(93.022039,0.00031525);(93.070338,0.00720162);(95.049624,0.00028003);(95.085992,0.00915482);(96.089446,0.00026334);(96.310824,0.00032645);(96.343627,0.00017662);(97.076504,0.00233955);(97.995012,0.01849269);(98.060409,0.00114657);(98.097094,0.00037094);(98.975759,0.11405143);(99.488656,0.008239);(100.076097,0.00426046);(102.055474,0.0002972);(103.138742,0.00030082);(104.067631,0.00038544);(104.961975,0.00025723);(105.070242,0.00788552);(105.559274,0.00031565);(107.000294,0.10544404);(107.085939,0.0022745);(107.502068,0.00061194);(107.998224,0.00282774);(108.493821,0.04235984);(109.10129,0.00060001);(110.10479,0.00273694);(111.04399,0.00020928);(111.068227,0.00408597);(112.076032,0.01411455);(112.087212,0.02126865);(112.554269,0.00018778);(113.071226,0.08597361);(114.008107,0.00429484);(114.055262,0.01875366);(114.07428,0.00022864);(114.102835,0.00373954);(115.086884,0.03336231);(115.501512,0.00101325);(116.005477,0.5922407);(116.070866,0.22597322);(116.0756,0.00335955);(116.106901,0.00055616);(116.507409,0.02047917);(116.986155,0.09643683);(117.003355,0.02691767);(117.007606,0.00289273);(117.070038,0.00056179);(117.074132,0.01156913);(117.364273,0.00036504);(117.498982,0.01756903);(119.0857,0.01744516);(123.013254,0.0435253);(123.514804,0.00017722);(124.506488,0.00045429);(125.010686,0.11796382);(125.512245,0.00314797);(126.008477,0.00400773);(127.51317,0.0002308);(128.107095,0.00027109);(129.102258,0.00049457);(129.490007,0.00240919);(130.039713,0.00031306);(130.065388,0.00348886);(130.08642,0.00026339);(130.097572,0.06898804);(130.445768,0.00031353);(130.679074,0.00037905);(131.001853,0.00047986);(131.08565,0.00809583);(131.100524,0.00137227);(132.018474,0.00696879);(132.036074,0.00033308);(132.081024,0.00037688);(132.088782,0.0002699);(132.741117,0.00029092);(132.958249,0.00021888);(133.101275,0.01770165);(133.534337,0.00037151);(134.081241,0.00018863);(134.10459,0.00051303);(134.946388,0.00020447);(134.996467,0.04684863);(137.001611,0.01462545);(138.495235,0.01693932);(139.988056,0.00032192);(140.959523,0.00030759);(141.06581,0.0037709);(142.049376,0.0002741);(144.080821,0.02044975);(144.086729,0.00026854);(145.076089,0.00052646);(145.083935,0.00264353);(145.10132,0.00046726);(146.006856,0.04594693);(146.060055,0.00908827);(146.508461,0.00089697);(146.97432,0.00060027);(147.004592,0.00041369);(147.080857,0.00051699);(147.116746,0.01015846);(147.500367,0.00051047);(148.075956,0.00049328);(149.012427,0.00079577);(150.968476,0.00034939);(152.891613,0.00033626);(153.007077,0.00369068);(154.947558,0.00019282);(156.101878,0.00056775);(156.138377,0.00201737);(156.659688,0.00030105);(157.101673,0.00043002);(157.108275,0.01057913);(158.028826,0.00029552);(158.060054,0.001025);(158.08104,0.00027475);(158.092366,0.0646278);(159.07635,0.16009573);(159.095791,0.00148495);(160.07533,0.00163088);(161.047089,0.00769056);(162.896386,0.00048335);(166.437349,0.00037326);(166.571988,0.00019872);(173.023526,0.00307647);(173.078464,1.0);(173.096076,0.00361865);(173.1323,0.01288222);(174.013713,0.00138707);(174.026713,0.00063507);(174.054889,0.01553245);(174.081848,0.17527495);(174.091256,0.04989588);(174.104481,0.03971297);(174.112277,0.00271447);(174.119586,0.00021151);(174.127797,0.01392487);(174.135759,0.00252309);(174.14879,0.02378594);(174.184995,0.00319691);(174.910162,0.00053426);(175.033787,0.00071948);(175.050468,0.00024667);(175.07547,0.0002058);(175.084098,0.01983149);(175.095058,0.00425597);(175.111915,0.00576064);(175.118875,0.26373137);(175.147974,0.05934919);(175.954731,0.00027909);(176.070602,0.56164262);(176.093902,0.000322);(176.101495,0.01182339);(176.114476,0.00097493);(176.12213,0.01201419);(176.143207,0.01220505);(176.151327,0.00803062);(176.164528,0.00479827);(176.322246,0.00019277);(176.989067,0.00378718);(177.024559,0.00160494);(177.066159,0.00067463);(177.073849,0.02032606);(177.102516,0.00101167);(177.113097,0.00384383);(177.127095,0.00024189);(177.897566,0.00029779);(178.945722,0.00019367)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.030802,0.00120899);(51.307992,0.00113883);(51.643515,0.00119606);(52.248646,0.00052934);(52.286597,0.00065726);(53.039419,0.00054809);(53.802425,0.00066498);(53.927263,0.00070135);(54.331254,0.00114231);(54.84899,0.00068179);(55.055005,0.00433933);(55.531349,0.00122297);(56.965545,0.01400897);(57.070623,0.00140249);(57.565751,0.00075045);(57.723407,0.00056939);(58.065898,0.00082546);(58.770733,0.00120716);(59.049919,0.00732453);(60.056379,0.33810607);(61.049302,0.00134098);(62.458311,0.00056545);(62.814604,0.00119175);(63.156359,0.00053504);(63.210609,0.00145819);(63.399002,0.00061441);(64.611105,0.00114977);(64.853849,0.00067684);(67.054982,0.00671271);(67.429421,0.00128916);(67.885702,0.00066162);(68.058266,0.00065954);(68.272678,0.00108529);(68.647361,0.00080343);(69.034137,0.00072782);(69.070532,0.0022887);(69.529778,0.00056837);(70.065825,1.0);(71.049767,0.00168403);(71.06912,0.03125274);(71.327197,0.00142523);(72.08145,0.05613079);(72.743094,0.00125861);(73.065212,0.00068529);(74.122744,0.00102499);(75.541388,0.00069413);(76.439623,0.00076502);(76.999013,0.01290351);(77.013655,0.00128038);(77.20521,0.00099196);(78.8863,0.00067115);(79.054814,0.00546516);(81.070496,0.01041246);(83.91398,0.00152585);(84.088533,0.0007116);(84.178073,0.00100709);(84.233336,0.00138372);(85.059964,0.00055389);(85.454688,0.00131054);(86.00405,0.02793247);(86.060615,0.00435498);(87.044614,0.02713205);(88.583848,0.00113533);(88.628707,0.00074094);(89.060199,0.00285794);(89.288451,0.0008166);(89.969842,0.00129847);(90.483426,0.00171735);(90.632267,0.00066536);(91.054681,0.01776203);(93.070265,0.01577404);(93.651944,0.00139149);(95.009257,0.01159803);(95.061001,0.00073695);(95.0859,0.01780157);(95.170392,0.00132052);(97.076044,0.00113057);(97.994928,0.02144299);(98.096924,0.00093335);(98.975759,0.2060498);(99.488626,0.04720693);(100.075994,0.00807791);(103.414113,0.00065851);(104.190936,0.00132409);(105.070211,0.01716368);(106.996348,0.00113974);(107.000293,0.14457697);(107.08578,0.00532784);(107.370465,0.00123544);(107.502456,0.00081397);(108.493824,0.2884306);(108.679834,0.00137041);(109.101358,0.00099048);(109.491933,0.00651926);(110.104425,0.00068188);(111.068162,0.00327411);(111.757235,0.00130732);(112.075953,0.015571);(112.087154,0.03808752);(112.382739,0.00057192);(113.071228,0.21414385);(113.663959,0.00131814);(114.007992,0.00079624);(114.055227,0.04086275);(114.102469,0.00132961);(115.086829,0.03400817);(115.121767,0.0005681);(115.5016,0.00817831);(116.005481,0.85206669);(116.070886,0.35557687);(116.075647,0.00163966);(116.506981,0.02211182);(116.986183,0.17491081);(117.003346,0.03422554);(117.070052,0.00099629);(117.074197,0.01576317);(117.498998,0.13903232);(118.0653,0.00063584);(119.085717,0.0378191);(119.228179,0.00080357);(120.078304,0.00108561);(120.088967,0.0006936);(120.670933,0.0014156);(121.10138,0.00197482);(123.013224,0.04665416);(123.625181,0.00117898);(124.506813,0.00308362);(125.005972,0.00123415);(125.010646,0.16852882);(125.511703,0.00145103);(126.008438,0.00285047);(126.655607,0.00104402);(130.065202,0.0026151);(130.086165,0.00096989);(130.097581,0.129102);(131.085591,0.01185135);(131.102138,0.00132164);(132.018384,0.00235789);(132.080648,0.00086816);(132.088862,0.00069652);(132.799276,0.00146103);(132.958292,0.00105571);(133.052204,0.00946008);(133.101188,0.03513885);(134.104612,0.00060416);(134.99649,0.07582772);(135.307455,0.00125777);(136.726382,0.00074048);(137.04446,0.0013979);(138.061088,0.00153133);(138.495167,0.00139487);(139.92393,0.00082331);(144.080846,0.03354264);(146.059977,0.01651869);(146.974214,0.00117981);(147.116892,0.00422067);(148.076137,0.00072513);(148.610859,0.00150698);(149.968062,0.00064724);(150.968959,0.00067943);(153.006627,0.00129712);(155.669384,0.00059465);(156.13833,0.00116097);(158.092423,0.06068459);(158.098959,0.00165713);(159.069379,0.00135985);(159.076343,0.10009142);(160.076028,0.00163602);(160.589087,0.00086652);(161.047087,0.08186332);(162.811765,0.00128769);(165.353072,0.00128294);(166.576499,0.00150964);(173.023258,0.00392373);(173.078488,0.44292571);(173.097502,0.00356873);(173.132253,0.0078167);(174.05497,0.01061401);(174.081889,0.08463958);(174.091315,0.07922432);(174.104359,0.07428408);(174.127776,0.01746548);(174.135534,0.00092874);(174.148707,0.02044082);(174.184839,0.00226439);(175.050586,0.00066639);(175.086279,0.00845801);(175.094177,0.00105842);(175.118834,0.12077342);(175.148072,0.04706308);(176.070633,0.92336074);(176.100768,0.00910039);(176.14341,0.00957062);(176.1511,0.00138498);(176.164138,0.0020147);(177.066161,0.00101547);(177.073906,0.02540583);(177.113197,0.00068882);(177.38128,0.00127001)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.371698,0.00035976);(51.848486,0.00060556);(52.376865,0.0006227);(52.604325,0.00062869);(52.780514,0.00070979);(52.788503,0.00070037);(53.260734,0.00073004);(53.428533,0.00078519);(54.224716,0.00044601);(54.902507,0.00065297);(55.054968,0.00717349);(56.050246,0.00158292);(56.278967,0.00076367);(56.951886,0.00064224);(56.965549,0.05814612);(57.070673,0.0013594);(57.523516,0.00071156);(58.56715,0.00094563);(59.049897,0.00228791);(60.056385,0.14311676);(60.058091,0.00143846);(60.498066,0.00063139);(61.011351,0.00074295);(61.166986,0.00078334);(61.376619,0.00071616);(61.444403,0.00071665);(61.821814,0.0007562);(62.536886,0.00076321);(64.183281,0.00037913);(64.22935,0.00066934);(64.632637,0.00061869);(64.645954,0.00077471);(65.363536,0.00070711);(66.133611,0.00081793);(66.442408,0.00031679);(67.054993,0.01166892);(67.62226,0.00039614);(67.657241,0.0007762);(67.915163,0.00074986);(67.993682,0.00067681);(68.050165,0.00413667);(68.05817,0.00099542);(68.747644,0.00046263);(69.070536,0.00235419);(70.06583,1.0);(71.049824,0.01385811);(71.062906,0.00075014);(71.069172,0.03491201);(71.785652,0.00069051);(71.952629,0.00120207);(72.081415,0.03153193);(73.084279,0.00055545);(73.970885,0.00031961);(74.027329,0.00085615);(74.128233,0.00065276);(74.411692,0.00080365);(75.318473,0.00043897);(76.592293,0.00076783);(76.998909,0.03571918);(78.492435,0.00240688);(79.021786,0.00933903);(79.054797,0.00990709);(79.682857,0.00031673);(79.711058,0.0003389);(81.070475,0.01534122);(81.877357,0.00069047);(82.065645,0.00122946);(82.884131,0.00046072);(84.081183,0.00067522);(85.065361,0.00083546);(85.394673,0.00049402);(85.59483,0.00064384);(86.004121,0.18325749);(86.006734,0.00162754);(86.060572,0.00511815);(86.096933,0.00050108);(86.505544,0.00033509);(86.846577,0.00074743);(87.044588,0.0055721);(88.076562,0.00060708);(89.588756,0.00065554);(89.935381,0.00046206);(90.483431,0.00495648);(91.05471,0.02654034);(92.057694,0.00034);(92.708281,0.00078798);(93.011845,0.00603761);(93.070294,0.00793257);(93.938274,0.00056844);(94.065478,0.00049737);(95.009319,0.11539163);(95.049656,0.00067068);(95.060649,0.00040298);(95.085913,0.00759175);(95.510963,0.00074846);(96.007335,0.00044687);(96.044673,0.00064399);(96.080972,0.00039792);(97.927248,0.00064346);(97.995427,0.00050857);(98.060238,0.00044531);(98.096784,0.00308705);(98.975767,0.11822197);(99.488668,0.04898918);(100.076077,0.00653195);(100.776241,0.00041281);(101.580187,0.00088315);(102.016923,0.00623149);(102.351118,0.00086772);(102.622436,0.00037834);(103.099599,0.00038237);(104.014393,0.00427686);(105.070222,0.0171487);(105.543533,0.00041691);(106.123167,0.00083957);(107.00034,0.01773236);(107.086093,0.00152078);(107.983471,0.00075387);(107.989885,0.00063744);(108.493826,0.31375061);(108.995519,0.002351);(109.491675,0.00810258);(112.075729,0.00097702);(112.087291,0.00833671);(113.071204,0.06824722);(114.055291,0.01167251);(115.054111,0.00043784);(115.086436,0.00045254);(115.501639,0.01516164);(116.005508,0.10691599);(116.070817,0.0544813);(116.507262,0.00232504);(116.986195,0.08513432);(117.003393,0.00044568);(117.057858,0.00041079);(117.070035,0.00240276);(117.499035,0.14050211);(118.000634,0.00052533);(118.065106,0.00207514);(118.496811,0.00480214);(119.085663,0.01805303);(119.548254,0.00073127);(121.101416,0.00038325);(122.807296,0.00040093);(123.013149,0.0015679);(124.50676,0.00365796);(125.010716,0.02125634);(126.008312,0.0003967);(128.049643,0.00042067);(130.065133,0.00542971);(130.097663,0.03013822);(130.102499,0.00073161);(131.073046,0.02031588);(131.085622,0.00978682);(131.86989,0.00043209);(132.04431,0.0011614);(132.080778,0.00054487);(132.318911,0.00073761);(132.644975,0.00045869);(132.852032,0.00083434);(133.052235,0.1851021);(133.101311,0.00968358);(134.055365,0.00141988);(134.996544,0.03384331);(135.072955,0.00079764);(138.127681,0.00257691);(139.456829,0.00073031);(139.923337,0.00066591);(142.480842,0.00039958);(144.05367,0.00093965);(144.08093,0.018079);(145.101288,0.00122562);(145.546623,0.00085887);(146.060057,0.01799916);(146.973985,0.00038436);(147.063252,0.00050184);(147.116708,0.00109621);(148.075503,0.00059648);(149.554915,0.00062787);(152.073617,0.00074458);(152.080622,0.0007545);(153.006825,0.00178154);(154.1962,0.00087811);(154.200041,0.00051389);(158.059999,0.00180139);(159.067828,0.00851654);(159.075362,0.00060324);(159.229179,0.00048763);(161.047124,0.17004863);(161.054765,0.00207486);(162.050207,0.0006394);(163.929798,0.0003497);(168.800089,0.00088348);(170.961445,0.00070045);(173.03852,0.00070877);(173.078557,0.00151406);(173.590887,0.00085297);(174.091327,0.01515525);(174.104479,0.02224261);(174.127662,0.00423518);(175.086528,0.00052281);(175.148119,0.00131852);(176.070658,0.23106075);(176.10107,0.00078836);(176.143315,0.00256877);(177.066111,0.00043146);(177.073892,0.00534557);(178.732297,0.00079736)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.078087028);(41.03912516,0.000043307);(43.01838972,0.0296002855);(51.0234751,0.0010512939);(53.03912516,0.0002720228);(55.01838972,0.5728975434);(65.03912516,0.0001826988);(67.01838972,0.0317996972);(69.03403978,0.0000174175);(79.01838972,0.0009476065);(80.99765427,0.1025346601);(81.03403978,0.0000971201);(83.01330434,0.0000646106);(91.01838972,0.0001637635);(95.01330434,0.0004803653);(95.04968984,0.2400339071);(103.0183897,0.0000305946);(104.9976543,0.0000168178);(107.0133043,0.0001462512);(109.0289544,0.0113146374);(121.0289544,1.30536277);(133.0289544,0.0918591695);(149.023869,0.4309773545);(175.0395191,97.10201908)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.0648690835);(41.03912516,0.0046902076);(43.01838972,0.059067739);(51.0234751,0.1371610139);(53.03912516,0.0963353076);(55.01838972,9.833989203);(65.03912516,0.0599821161);(67.01838972,0.5570551149);(69.03403978,0.0091219034);(79.01838972,0.3085408888);(80.99765427,1.322956598);(81.03403978,0.0029331648);(83.01330434,0.0050869768);(91.01838972,0.3183521695);(95.01330434,0.0982364822);(95.04968984,1.154367151);(103.0183897,0.0196929412);(104.9976543,0.0002555494);(107.0133043,0.0055168511);(109.0289544,0.1407468772);(121.0289544,28.22773746);(133.0289544,1.067198636);(149.023869,1.144292274);(175.0395191,55.36181429)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.2511550469);(41.03912516,0.1354221893);(43.01838972,1.848941062);(51.0234751,5.938060196);(53.03912516,4.770008556);(55.01838972,11.39204741);(65.03912516,4.427606778);(67.01838972,6.670198027);(69.03403978,0.0277233774);(79.01838972,4.902915661);(80.99765427,6.445573758);(81.03403978,0.3530769313);(83.01330434,0.1480136159);(91.01838972,3.897018314);(95.01330434,0.9292435226);(95.04968984,4.999854512);(103.0183897,0.4150669899);(104.9976543,0.1245728417);(107.0133043,0.4288581799);(109.0289544,0.4524510444);(121.0289544,27.02952795);(133.0289544,2.515624798);(149.023869,2.49850018);(175.0395191,9.398539053)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.1324479998);(41.00273965,0.0431753892);(49.00782503,0.0008613727);(51.0234751,0.0001229314);(53.00273965,0.0073745135);(63.0234751,0.0002251356);(65.00273965,0.0103989773);(67.01838972,0.0000949434);(77.00273965,0.0002111976);(79.01838972,0.0001460636);(80.99765427,0.000009686);(89.00273965,0.0000035788);(92.99765427,0.0001399618);(93.03403978,0.2302019025);(101.0027397,0.0000146785);(104.9976543,0.0001416606);(107.0133043,0.027192756);(116.9976543,0.0000047775);(119.0133043,0.0196588268);(131.0133043,0.1739703514);(147.008219,0.1881396674);(173.023869,99.16546363)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(25.00782503,0.2144101123);(41.00273965,0.1404158843);(49.00782503,0.0106166619);(51.0234751,0.001350867);(53.00273965,0.6733390835);(63.0234751,0.0033035451);(65.00273965,0.0213647721);(67.01838972,0.0006554503);(77.00273965,0.0042757976);(79.01838972,0.002475945);(80.99765427,0.0001066029);(89.00273965,0.0002195802);(92.99765427,0.0077294055);(93.03403978,0.4903831175);(101.0027397,0.0004120062);(104.9976543,0.0030079547);(107.0133043,0.0577767033);(116.9976543,0.0000907967);(119.0133043,0.2393979372);(131.0133043,0.8684172923);(147.008219,0.7378041937);(173.023869,96.52244629)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(25.00782503,1.158796352);(41.00273965,15.89076011);(49.00782503,0.5780064866);(51.0234751,0.5219282842);(53.00273965,6.637668858);(63.0234751,1.482364877);(65.00273965,1.704071999);(67.01838972,0.4158932731);(77.00273965,1.250553013);(79.01838972,1.321296165);(80.99765427,0.1926084658);(89.00273965,0.2054319341);(92.99765427,0.5956928982);(93.03403978,6.820490434);(101.0027397,0.1556070064);(104.9976543,2.07043182);(107.0133043,1.204227881);(116.9976543,0.1459650535);(119.0133043,6.458361974);(131.0133043,2.397247553);(147.008219,13.06608692);(173.023869,35.72650864)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(119.01385,18.01);(119.01385,18.01);(119.01385,18.01);(119.01385,18.01);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(145.0295,37.89);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0);(173.02442,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(51.02402,14.84);(53.00329,6.53);(67.01894,22.42);(67.01894,22.42);(77.00329,12.76);(77.00329,12.76);(91.01894,12.13);(91.01894,12.13);(93.03459,45.2);(93.03459,45.2);(93.03459,45.2);(117.03459,19.03);(117.03459,19.03);(119.01385,9.46);(119.01385,9.46);(119.01385,9.46);(119.01385,9.46);(131.01385,12.19);(131.01385,12.19);(131.01385,12.19);(131.01385,12.19);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0);(145.0295,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(121.02841,17.4);(145.02841,7.07);(145.02841,7.07);(145.02841,7.07);(145.02841,7.07);(145.02841,7.07);(145.02841,7.07);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(147.04406,21.9);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(49.00728,14.79);(51.02293,17.27);(53.00219,35.87);(55.01784,48.84);(65.00219,18.39);(77.00219,14.78);(77.00219,14.78);(79.01784,28.14);(79.01784,28.14);(79.01784,28.14);(91.01784,25.22);(91.01784,25.22);(91.01784,25.22);(93.03349,57.83);(93.03349,57.83);(93.03349,57.83);(93.03349,57.83);(95.04914,27.86);(95.04914,27.86);(95.04914,27.86);(103.01784,30.66);(103.01784,30.66);(105.03349,77.98);(105.03349,77.98);(105.03349,77.98);(105.03349,77.98);(117.03349,18.9);(117.03349,18.9);(119.01276,31.49);(119.01276,31.49);(119.01276,31.49);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(123.04406,30.48);(123.04406,30.48);(123.04406,30.48);(123.04406,30.48);(123.04406,30.48);(123.04406,30.48);(131.01276,19.43);(131.01276,19.43);(131.01276,19.43);(131.01276,19.43);(133.02841,29.86);(133.02841,29.86);(133.02841,29.86);(133.02841,29.86);(133.02841,29.86);(145.02841,78.08);(145.02841,78.08);(145.02841,78.08);(145.02841,78.08);(145.02841,78.08);(145.02841,78.08);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16);(147.04406,19.16)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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