PhytoHub: Showing entry for Butin

Butin

Identification

PhytoHub ID

PHUB000399

Name

Butin

Systematic Name

Not Available

Synonyms

7,3',4'-Trihydroxyflavanone

CAS Number

Not Available

Average Mass

272.256

Monoisotopic Mass

272.068473486

Chemical Formula

C₁₅H₁₂O₅

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

InChI Key

MJBPUQUGJNAPAZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2

SMILES

OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.88e-01 g/l
LogS (ALOGPS): -3.16
LogP (ALOGPS): 2.55
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 86.99000000000001
Refractivity: 71.28980000000003
Polarizability: 27.317766988886934
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.939956994421496
pKa (strongest acidic): 7.781562272391926
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 3496769
PeakForestCompound: 000349

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavanones

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavans
Direct Parent Name: Flavanones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Ether", "Flavanone", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(94.04131312,0.9495333795);(108.020578,2.586446069);(109.0284026,3.091961164);(110.0362272,3.871625451);(111.0440518,1.853323958);(120.020578,2.922738088);(121.0284026,2.81270485);(122.0362272,1.14311718);(134.0362272,0.79516172);(135.0440518,1.213248525);(136.0154921,2.068494043);(136.0518764,1.254304609);(163.0389659,1.320526529);(214.0260554,0.9692255906);(215.03388,0.903026972);(226.0260554,0.8240239265);(228.0417046,2.557181177);(229.0495292,1.009380216);(230.0573538,3.643882202);(231.0651784,1.167394814);(240.0417046,1.895826753);(241.0495292,1.77501883);(242.0573538,2.696973035);(243.0651784,1.965783049);(244.073003,3.967082508);(254.0573538,2.854465352);(255.0651784,2.235152611);(256.0366187,0.9808147227);(257.0444433,1.371963878);(272.0679171,5.325508053);(273.0713126,0.9137695106)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(94.04131312,0.9495333795);(108.020578,2.586446069);(109.0284026,3.091961164);(110.0362272,3.871625451);(111.0440518,1.853323958);(120.020578,2.922738088);(121.0284026,2.81270485);(122.0362272,1.14311718);(134.0362272,0.79516172);(135.0440518,1.213248525);(136.0154921,2.068494043);(136.0518764,1.254304609);(163.0389659,1.320526529);(214.0260554,0.9692255906);(215.03388,0.903026972);(226.0260554,0.8240239265);(228.0417046,2.557181177);(229.0495292,1.009380216);(230.0573538,3.643882202);(231.0651784,1.167394814);(240.0417046,1.895826753);(241.0495292,1.77501883);(242.0573538,2.696973035);(243.0651784,1.965783049);(244.073003,3.967082508);(254.0573538,2.854465352);(255.0651784,2.235152611);(256.0366187,0.9808147227);(257.0444433,1.371963878);(272.0679171,5.325508053);(273.0713126,0.9137695106)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.062599058);(27.02292522,1.212067429);(71.03115062,0.8275325358);(73.04679982,9.454481742);(74.04796012,0.8089844194);(108.020578,1.253368625);(109.0284026,2.279224539);(110.0362272,1.529695707);(111.0260647,0.7291663043);(113.0417139,1.49425459);(121.0284026,1.204655062);(127.0573631,1.005417978);(149.0417139,0.7995352723);(177.036628,1.168043494);(192.0601018,0.7299177411);(193.0679264,0.9300852529);(228.0417046,0.892997249);(271.0600925,2.593906052);(272.0679171,3.089138395);(273.0757417,1.172030054);(301.089053,0.9926127088);(302.0968776,1.109311587);(314.0968776,0.9852406015);(316.1125268,1.462540059);(326.0968776,1.078271252);(327.1047022,0.9151455758);(328.0761425,0.845265306);(329.0839671,3.231044149);(330.0865779,0.7927553159);(343.0996163,0.7444951075);(344.1074409,1.355291843)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.002678239);(71.03115062,0.9028711927);(73.04679982,9.820499955);(74.04796012,0.8403032203);(75.06244902,0.9110090897);(120.020578,1.883270674);(121.0284026,1.822852705);(136.0154921,0.8066344085);(163.0389659,0.91325531);(165.036628,1.176048514);(167.0522772,2.042997793);(181.0679264,1.468220104);(182.075751,0.8789016999);(193.0679264,1.313068266);(243.0651784,0.8626971975);(270.0522679,0.7891487166);(271.0600925,3.119959272);(272.0679171,3.478072323);(273.0757417,1.723044041);(300.0812284,1.120319258);(301.089053,2.20011898);(302.0968776,1.497023858);(314.0968776,1.266149937);(315.1047022,1.304778585);(316.1125268,1.545333618);(326.0968776,1.177895533);(327.1047022,0.9160366829);(329.0839671,4.266825329);(330.0865779,1.046890202);(343.0996163,0.8999383949);(344.1074409,1.896862019)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.9562838929);(73.04679982,10.40475608);(74.04796012,0.8902958178);(75.06244902,0.9649032174);(120.020578,1.994682548);(121.0284026,1.929579002);(136.0154921,0.8543538641);(163.0389659,0.9667084841);(165.036628,1.240048572);(167.0522772,1.796710497);(180.0601018,0.7674344292);(181.0679264,1.559018976);(182.075751,0.9366219198);(183.0835756,0.7927685138);(243.0651784,0.9129659319);(270.0522679,0.8358337412);(271.0600925,3.303835161);(272.0679171,3.683830615);(273.0757417,1.824489177);(301.089053,2.014786571);(302.0968776,0.9455593577);(314.0968776,1.341053741);(315.1047022,1.381967611);(316.1125268,1.640598532);(326.0968776,1.24757832);(327.1047022,0.9702282366);(328.0761425,0.7174439695);(329.0839671,4.775967177);(330.0865779,1.171811091);(343.0996163,0.9531775945);(344.1074409,2.097978434)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.116320494);(27.02292522,2.397121697);(29.03857442,1.04490271);(73.04679982,9.923321587);(74.04796012,0.8491012804);(111.0260647,0.8860979032);(113.0417139,1.019931412);(115.0573631,1.082805713);(127.0573631,1.032740794);(139.0573631,1.324453745);(141.0730123,1.258766044);(167.0522772,1.216236868);(177.036628,1.201057407);(180.0601018,0.9634103908);(181.0679264,2.192565057);(182.075751,0.8220083442);(193.0679264,1.879844741);(208.0550159,0.8497879665);(329.0839671,3.079870567);(342.0917917,0.8955188778);(343.0996163,3.373056831);(344.1022638,0.8663687323);(344.1074409,2.146110509);(345.1152655,1.677832397);(373.1285768,0.8076033529);(374.1364014,0.8629116565);(388.1520506,1.216222866);(400.1156663,0.8784871619);(401.1234909,4.754374504);(402.1257248,1.572613873);(416.1469647,0.9571481422)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.059538185);(27.02292522,2.33277298);(29.03857442,1.017213586);(73.04679982,9.63639684);(74.04796012,0.8245502097);(111.0260647,0.8626169855);(113.0417139,0.9921924524);(115.0573631,1.053195385);(127.0573631,1.004258819);(139.0573631,1.288597769);(141.0730123,1.224486527);(167.0522772,1.37115535);(177.036628,1.169230303);(180.0601018,0.9339170317);(181.0679264,2.129669472);(182.075751,0.7963656884);(193.0679264,2.499823148);(208.0550159,0.8249213667);(329.0839671,2.998256349);(342.0917917,0.8693140946);(343.0996163,3.274354028);(344.1022638,0.8410169442);(344.1074409,2.077794388);(345.1152655,1.62873546);(373.1285768,0.9954146101);(374.1364014,0.8376610297);(388.1520506,1.180633603);(400.1156663,0.8527807628);(401.1234909,4.569808398);(402.1257248,1.511564577);(416.1469647,0.9070928711)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.027402795);(59.03115062,0.8438994444);(73.04679982,11.01479091);(74.04796012,0.9424942028);(75.02606472,2.014860773);(120.020578,1.335793229);(121.0284026,2.594144568);(136.0154921,0.9474504336);(239.091801,1.752341383);(253.1074502,0.9848849179);(254.1152748,0.8176985581);(265.0710659,1.169830296);(265.1074502,1.297901537);(313.089053,0.7262096009);(314.0968776,1.09060885);(315.1047022,3.579943731);(316.107315,0.8780918513);(329.0839671,3.921794243);(330.0865779,0.9622348352);(342.0917917,0.8557275355);(343.0996163,3.315761892);(344.1022638,0.8516525428);(344.1074409,2.062958173);(345.1152655,1.646425528);(374.1364014,0.744401854);(388.1520506,0.9640669668);(400.1156663,0.8585900481);(401.1234909,6.686159539);(402.1257248,2.211594236);(403.1240312,0.8579371682);(416.1469647,0.9183094638)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,3.189105061);(27.02292522,3.824588008);(73.04679982,9.148207426);(74.04796012,0.7827776789);(111.0260647,1.145388227);(113.0417139,1.831230331);(115.0573631,1.864493698);(123.0260647,1.037625839);(125.0417139,0.982844204);(139.0573631,2.459412781);(141.0730123,2.23784246);(164.0651877,0.7793405716);(192.0601018,0.9481328286);(193.0315421,1.225524993);(208.0550159,0.8489681255);(253.1074502,0.7824757852);(265.1074502,1.355692141);(372.1207522,0.8534153309);(386.1364014,1.010324083);(387.144226,1.374138863);(401.1234909,1.267307049);(414.1313155,0.881207646);(415.1391401,3.462149064);(416.1414142,1.184975713);(416.1469647,3.992378363);(417.1492406,1.367054091);(417.1547893,1.702820816);(472.1551901,0.9094290372);(473.1630147,5.688467991);(474.1650264,2.367473225);(475.1633636,1.094224072)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.338425145);(27.02292522,1.515394596);(55.05422362,0.9848056239);(57.06987282,2.061766636);(59.03115062,1.641219797);(75.02606472,1.106491307);(109.0284026,1.605222931);(110.0362272,0.7863232089);(111.0260647,1.121910455);(113.0417139,2.049494708);(115.0937474,0.8408933885);(121.0284026,0.9439590027);(123.0260647,1.22820242);(125.0417139,0.9626982033);(127.0573631,0.8390637071);(149.0417139,0.8409772365);(177.036628,1.323690632);(193.0315421,1.08076539);(255.0651784,0.7715163728);(271.0600925,4.073109727);(272.0679171,2.896908483);(273.0757417,3.289068688);(287.0734038,0.7714044336);(301.089053,1.546854859);(315.0683179,2.029918501);(329.0839671,3.691602562);(330.0865779,0.9057559787);(330.0917917,1.673840291);(331.0996163,3.705241649);(332.1022316,0.9102141467);(371.1309147,2.490731945)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.73745865);(55.05422362,1.087962713);(56.06204822,0.6180481379);(57.06987282,2.27773397);(58.07769742,0.6439762924);(59.03115062,1.206852112);(59.08552202,0.7759466009);(115.0937474,0.8604976786);(120.020578,0.8835306622);(167.0522772,1.147012514);(270.0522679,0.6223218467);(271.0600925,3.049687389);(272.0634855,0.5228186287);(272.0679171,3.399343159);(273.0713126,0.5832713244);(273.0757417,2.773184589);(315.0683179,2.261433065);(316.0708883,0.5288628196);(328.0761425,0.8726695515);(329.0839671,31.22825704);(330.0865779,7.662032965);(330.0917917,1.991435209);(331.0852016,2.234956465);(331.0996163,4.087712149);(332.1022316,1.004170248);(356.1438252,0.5741489387);(357.1516498,0.5916656419);(358.1594744,0.5512257626);(368.1438252,0.5341382648);(371.1309147,2.759036841);(372.1336266,0.7720823919)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.748823688);(55.05422362,1.106262445);(56.06204822,0.6285837219);(57.06987282,2.316045871);(58.07769742,0.6546504112);(59.03115062,1.225451013);(59.08552202,0.7888081711);(115.0937474,0.8756305645);(120.020578,0.8981754736);(167.0522772,1.164689221);(169.0679264,1.253432629);(270.0522679,0.632637036);(271.0600925,3.099465825);(272.0679171,3.455196441);(273.0713126,0.592854828);(273.0757417,2.817476937);(315.0683179,2.296284202);(316.0708883,0.5370131695);(328.0761425,0.8878286225);(329.0839671,31.745538);(330.0865779,7.788950831);(330.0917917,2.027354949);(331.0852016,2.271977436);(331.0996163,3.033480531);(332.1022316,0.7451921235);(356.1438252,0.5836656462);(357.1516498,0.6014726946);(358.1594744,0.5608079298);(368.1438252,0.5429917823);(371.1309147,2.806756264);(372.1336266,0.7854360831)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.717168641);(27.02292522,1.934222691);(29.03857442,0.9633976332);(55.05422362,1.248766402);(57.06987282,2.223365292);(75.02606472,0.8638738609);(115.0937474,1.704283609);(167.0522772,0.9706372347);(177.036628,0.9045175367);(181.1043107,0.9760995924);(183.1199599,0.9825012836);(223.114874,0.9229536765);(329.0839671,3.922873502);(330.0865779,0.9624996376);(385.0921925,2.152516556);(385.1465639,2.895287248);(386.1493042,0.8434887064);(387.1078417,7.432485729);(387.1622131,1.987813763);(388.1100325,2.373029323);(389.1082321,0.9264016656);(389.1234909,2.602958071);(415.1755244,1.226309673);(429.1547893,2.380728859);(430.157101,0.8422064135);(443.1704385,3.670496384);(444.1727855,1.340662994);(444.1782631,0.919695653);(445.1860877,1.659827616);(485.2173861,2.258047939);(486.2198266,0.9026224888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.639400904);(27.02292522,1.846624935);(29.03857442,0.9197669428);(55.05422362,1.219006265);(57.06987282,2.178768962);(115.0937474,1.666375448);(167.0522772,0.9408605555);(177.036628,0.8750877671);(181.1043107,0.9343233795);(183.1199599,0.9443980582);(223.114874,0.8985435978);(235.114874,1.284290998);(329.0839671,3.821231105);(330.0865779,0.9375610893);(385.0921925,2.098139374);(385.1465639,2.844691435);(386.1493042,0.8287485466);(387.1078417,7.2189471);(387.1622131,1.953539392);(388.1100325,2.304851132);(389.1082321,0.8997857326);(389.1234909,2.576469791);(415.1755244,1.17077213);(429.1547893,2.356502033);(430.157101,0.8336359337);(443.1704385,3.540732466);(444.1727855,1.293266222);(444.1782631,0.9082067993);(445.1860877,1.640998618);(485.2173861,2.232950982);(486.2198266,0.8925903377)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.225701568);(57.06987282,2.195630907);(75.02606472,0.9534763247);(115.0937474,1.751805898);(121.0284026,1.177118439);(131.0886615,0.7142424261);(163.0389659,0.7092355567);(281.1387486,0.8152980959);(329.0839671,4.585580917);(330.0865779,1.125098724);(355.1360006,0.6760280736);(357.1516498,1.514157644);(369.1516498,0.6912956668);(385.0921925,2.106819738);(385.1465639,2.327629528);(386.1493042,0.6781120668);(387.1078417,7.234363975);(387.1622131,1.978735302);(388.1100325,2.309773401);(389.1082321,0.9017073265);(389.1234909,2.609139613);(390.1256855,0.8338237873);(415.1755244,0.7468357261);(429.1547893,2.386382648);(430.157101,0.8442064973);(443.1704385,3.561039479);(444.1727855,1.300683437);(444.1782631,0.9223830971);(445.1860877,1.664227455);(485.2173861,2.263911059);(486.2198266,0.9049661873)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.964660642);(27.02292522,2.212998248);(29.03857442,1.102250162);(57.06987282,0.9529796522);(75.02606472,1.15142184);(155.0886615,1.044254695);(157.1043107,1.028622812);(169.1043107,0.8617487979);(181.1043107,1.437940333);(183.1199599,1.266548243);(235.114874,0.919350013);(307.1543978,0.867177207);(443.1704385,5.483080579);(444.1727855,2.002716379);(471.2381212,1.00324798);(499.1786639,1.818191699);(499.2330353,2.489022867);(500.2355036,1.023560159);(501.1943131,11.58046353);(501.2486845,1.418648519);(502.1963991,5.085863022);(503.1949078,2.340000376);(556.2490853,1.380617294);(557.2569099,3.169937797);(558.2591235,1.537901551);(559.2725591,3.841748421);(560.2747752,1.864984492);(561.2736271,0.8575080532);(599.3038575,4.197497723);(600.3061519,2.181161901);(601.3052497,1.008228878)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.0038,2.57);(65.0033,1.81);(79.0552,3.13);(89.0393,2.42);(91.0191,17.32);(106.0421,1.07);(107.0495,3.96);(117.0334,2.15);(134.0366,21.98);(135.0446,100.0);(136.049,1.11)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.0189,9.82);(134.0364,1.3);(135.0438,100.0);(271.059,1.42)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.4762,1.88);(53.0392,3.88);(56.9652,2.59);(58.9894,10.53);(59.9959,1.03);(61.0084,1.31);(63.0216,1.17);(63.9988,1.95);(65.04,3.33);(68.9979,6.27);(72.9878,1.19);(73.9923,2.18);(77.0381,4.66);(79.0231,4.69);(81.0343,54.55);(87.9895,16.61);(89.0391,37.45);(90.4837,7.65);(91.0547,1.36);(93.0345,5.09);(107.0492,6.02);(109.0268,9.46);(117.0336,30.2);(118.9243,1.6);(119.4845,1.62);(123.0432,1.19);(128.0601,1.21);(130.9778,1.55);(135.0432,17.38);(137.0235,100.0);(141.0682,1.46);(145.0282,6.53);(152.0604,3.76);(153.0682,2.99);(163.0393,5.42);(175.0065,2.34);(181.0663,2.96);(200.9831,2.03)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(79.0222,5.09);(97.9949,2.2);(126.9932,1.28);(137.0217,14.77);(145.0258,1.09);(163.0385,21.65);(166.0017,5.5);(194.992,3.35);(227.0708,1.07);(253.0189,2.72);(255.065,10.5);(258.051,1.03);(273.076,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.0187,4.5);(134.0372,1.05);(135.0418,100.0);(136.0453,1.03);(161.0242,1.65);(253.0498,4.04);(271.0606,87.58)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(61.0107,1.14);(62.017,1.15);(79.0213,10.28);(81.033,2.25);(90.4853,2.15);(93.0335,1.77);(97.9959,9.45);(98.4989,1.03);(105.9794,1.68);(107.0487,1.85);(111.0443,1.22);(117.0323,5.62);(119.4839,2.0);(123.0423,1.35);(126.996,10.58);(135.0423,8.86);(137.0233,100.0);(139.0387,2.03);(145.0278,12.01);(148.9938,1.01);(150.9978,3.14);(163.0389,80.76);(175.0058,6.13);(181.0647,3.53);(185.0598,1.1);(194.9885,5.26);(199.0695,1.37);(200.9863,2.28);(209.0592,3.48);(227.0691,8.02);(237.0532,3.92);(253.0176,1.46);(255.0671,10.94);(258.0513,3.42);(273.0758,21.35)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.224116,0.00001976);(50.493357,0.00001861);(50.605018,0.00002249);(50.723526,0.00002393);(50.908829,0.00001896);(50.91742,0.00003745);(51.134241,0.00001785);(51.194154,0.0000219);(51.519456,0.0000286);(51.639207,0.00002342);(51.655111,0.00001791);(51.8223,0.00003716);(51.844523,0.00001846);(51.865434,0.0000182);(52.61195,0.00002184);(52.62679,0.00002851);(52.632698,0.00003203);(52.830849,0.00003131);(52.965944,0.00002092);(53.232248,0.00001762);(53.424174,0.00001871);(53.498756,0.00002429);(53.552124,0.00003475);(53.657077,0.00003257);(53.721856,0.00001444);(53.754802,0.00003428);(53.84619,0.00001682);(53.981728,0.00002417);(54.245475,0.00001843);(54.2732,0.00001887);(54.957925,0.00001803);(55.001,0.00001777);(55.201336,0.00001751);(55.342909,0.00003649);(55.421583,0.00002427);(55.585804,0.00001957);(55.602541,0.00003473);(55.638769,0.0000276);(56.00897,0.00003935);(56.205809,0.00002247);(56.210192,0.00002292);(56.216511,0.0000355);(56.488,0.0000198);(56.900071,0.00002144);(57.052944,0.00001777);(57.214418,0.00010616);(57.224714,0.00002925);(57.51263,0.00001918);(57.653633,0.00003851);(58.067381,0.00001692);(58.527668,0.00002134);(58.641954,0.0000213);(58.837513,0.00001843);(58.969798,0.00001603);(59.182219,0.00004489);(59.194349,0.00001578);(59.298107,0.00002225);(59.395674,0.00001758);(59.397457,0.00001663);(60.153816,0.00003832);(60.433598,0.00002251);(60.628816,0.00003886);(60.797362,0.00001915);(60.803252,0.00002237);(60.85008,0.00003784);(61.008499,0.00002567);(61.130188,0.00001959);(61.509384,0.00003454);(61.746235,0.00002801);(61.978515,0.00001753);(62.276581,0.00003793);(62.294281,0.00002008);(62.442489,0.00002385);(62.481892,0.0000198);(62.573967,0.00002027);(62.73778,0.00003789);(63.044709,0.00004146);(63.116641,0.00003163);(63.13357,0.00003482);(63.137449,0.0000196);(63.468363,0.00001808);(63.789214,0.00001765);(64.013807,0.00001614);(64.024796,0.00001794);(64.091935,0.00003015);(64.168786,0.00002526);(64.212534,0.00002833);(64.489325,0.00003652);(65.001961,0.00020368);(65.068303,0.00002761);(65.392401,0.0000307);(65.640078,0.00001483);(65.744363,0.00001774);(65.954387,0.00002649);(66.337333,0.00002621);(66.381519,0.00003502);(66.608329,0.00002311);(66.71327,0.00001743);(66.722927,0.00003154);(67.017049,0.00002189);(67.520561,0.00002003);(67.906133,0.00002376);(68.006408,0.00003686);(68.195107,0.00002893);(68.763484,0.00003812);(68.891052,0.00003447);(69.032534,0.00003883);(69.115079,0.00003403);(69.370941,0.00001406);(69.39511,0.00003966);(70.139783,0.00002222);(70.194688,0.00002553);(70.402282,0.00001557);(70.707987,0.00003342);(71.264134,0.00002321);(71.555419,0.00003253);(71.687832,0.00003443);(71.841926,0.00002665);(72.105719,0.00002748);(72.184756,0.00001909);(72.775752,0.0000311);(73.501878,0.00001634);(73.770161,0.00002032);(73.947451,0.00001792);(74.040386,0.00002162);(74.60701,0.00004449);(74.711212,0.00002438);(74.897084,0.00003066);(75.264612,0.00002568);(75.732803,0.00003785);(75.805725,0.00003148);(76.155705,0.0000218);(76.181788,0.00002488);(76.87906,0.00002921);(76.982489,0.00003019);(78.441382,0.00002587);(78.713271,0.00003593);(79.054107,0.00002424);(79.254935,0.000041);(80.462849,0.00004663);(80.638724,0.00001972);(81.045565,0.00004471);(81.270421,0.00003123);(81.793519,0.00001853);(81.898338,0.00001803);(81.925825,0.00003704);(81.929,0.00003784);(82.729791,0.00004418);(82.967622,0.00002863);(82.982922,0.00003686);(84.023639,0.00002218);(84.12086,0.00003558);(84.298768,0.00002821);(84.393198,0.00004724);(84.429522,0.00003962);(84.668222,0.00004129);(85.358011,0.00004544);(85.936708,0.00002244);(86.438849,0.00004813);(88.12706,0.00004273);(88.352878,0.00001785);(89.176268,0.00002888);(89.441545,0.00002198);(89.568836,0.000022);(89.802276,0.00002983);(89.846676,0.00001817);(89.856806,0.00002588);(90.330123,0.00001887);(91.017641,0.0484752);(92.020934,0.00209167);(92.394798,0.00002601);(92.462137,0.0000234);(93.177321,0.0000327);(93.401318,0.00002229);(93.540163,0.00002158);(94.205653,0.00001891);(94.979602,0.00001661);(95.04075,0.0000238);(96.252406,0.00002587);(96.991917,0.00002181);(97.78103,0.00002073);(97.933852,0.00003688);(98.587862,0.00001791);(99.241717,0.00003478);(99.273524,0.00003968);(99.326664,0.00002315);(99.471349,0.00002504);(99.988909,0.00002252);(100.464897,0.00004449);(100.812101,0.00001846);(100.898103,0.00004494);(100.959906,0.00002789);(101.034099,0.00002154);(101.243814,0.00003429);(101.73733,0.00001675);(102.313335,0.00003483);(102.887357,0.00003161);(103.089357,0.00001791);(103.880134,0.00004433);(104.293512,0.0000276);(104.403969,0.00003292);(104.674958,0.00004626);(104.889649,0.00001669);(105.167033,0.00002178);(106.489055,0.00001883);(106.783042,0.00003068);(107.523645,0.00003497);(108.020578,0.00029286);(109.028303,0.00943717);(109.71396,0.00002136);(109.820924,0.00002042);(110.068148,0.00002007);(110.802033,0.00002578);(110.974349,0.00001538);(112.122485,0.00004251);(112.662784,0.00001972);(112.922465,0.0000198);(113.128324,0.00003551);(113.257648,0.00002912);(114.186843,0.00001837);(114.716249,0.00003102);(115.128572,0.00001683);(115.749255,0.000028);(117.617589,0.00001757);(117.702057,0.00001464);(119.049579,0.00002002);(119.634745,0.00001941);(119.845756,0.00002019);(120.038811,0.00003932);(120.563125,0.00001991);(121.028146,0.00030681);(121.526895,0.0000434);(122.036278,0.0000339);(123.043943,0.00113241);(123.353337,0.00002783);(124.586303,0.00004171);(125.049896,0.00001542);(126.844733,0.0000353);(127.462271,0.00003112);(127.69963,0.00002101);(128.506073,0.00001918);(129.482199,0.00002062);(130.452622,0.00006004);(130.697054,0.00002467);(131.252857,0.00004173);(131.666677,0.00003661);(132.76536,0.00003109);(132.913267,0.00002322);(133.028382,0.00327996);(133.111704,0.00003259);(133.408192,0.00003668);(134.031459,0.00007038);(134.036262,0.00367661);(134.366331,0.00002395);(134.978597,0.00008806);(134.998125,0.00014287);(135.007624,0.60957716);(135.034359,0.00185177);(135.04396,1.0);(135.476702,0.00001891);(136.010932,0.04387139);(136.016545,0.00031128);(136.047343,0.08190941);(137.011992,0.00049265);(137.023377,0.00080459);(137.048592,0.00063284);(137.231018,0.00003187);(137.383805,0.00003255);(139.59919,0.00002874);(140.471543,0.00001841);(140.63927,0.00002602);(142.282919,0.00002442);(142.294332,0.0000225);(142.468548,0.000021);(142.868378,0.00003539);(143.394344,0.00001735);(143.57421,0.00002282);(143.648841,0.00002258);(145.66136,0.00002973);(147.08128,0.00003928);(147.878026,0.00002113);(148.015498,0.00576768);(148.242342,0.00003805);(148.556041,0.00004314);(148.785518,0.00002281);(149.02341,0.00407875);(149.746937,0.00002098);(151.053561,0.00002064);(151.063085,0.00002786);(151.331588,0.00003966);(152.128349,0.00002556);(152.150203,0.00003211);(152.648105,0.00003895);(153.018249,0.12506844);(154.021789,0.00892591);(155.022426,0.00004481);(155.927716,0.00003126);(156.193105,0.00001995);(156.823867,0.00003751);(157.245071,0.00002048);(158.790325,0.00002001);(158.948842,0.00003997);(159.515912,0.00001897);(161.023374,0.01040629);(162.02669,0.00017704);(162.710194,0.00002467);(163.003056,0.0000202);(163.039144,0.00023348);(163.441969,0.00003035);(163.914249,0.00002528);(165.018548,0.00059618);(165.392479,0.00001725);(165.720542,0.00002047);(165.905267,0.00003999);(166.129581,0.00003006);(166.409093,0.00002394);(167.0341,0.03089137);(167.414998,0.0000233);(167.944389,0.00004456);(168.206219,0.00002681);(168.222282,0.00001901);(168.295918,0.00004611);(169.268565,0.00002432);(170.21384,0.0000428);(171.107728,0.00002583);(172.209211,0.00002297);(172.251772,0.00002097);(173.512123,0.00002313);(173.67325,0.00003322);(174.360679,0.00002313);(174.769801,0.00002156);(178.896097,0.00002246);(179.033969,0.00001792);(179.086323,0.00004026);(179.659245,0.00002463);(180.005684,0.00002945);(180.650791,0.00002688);(181.70117,0.00002023);(184.222634,0.00004705);(184.282342,0.00003226);(184.432383,0.00001782);(185.098524,0.0000214);(185.122847,0.00004214);(190.411788,0.00004417);(190.832678,0.0000297);(191.936882,0.0000229);(193.527152,0.00004231);(195.259051,0.00003976);(196.052418,0.00003266);(196.647681,0.00003318);(197.060257,0.00007811);(199.039206,0.00009582);(203.787857,0.00002524);(204.925874,0.00002344);(205.41422,0.00004736);(205.888522,0.00002552);(206.592962,0.00002178);(207.79393,0.00002163);(207.96758,0.00004153);(209.852848,0.00003277);(211.324357,0.0000239);(211.36089,0.00004908);(211.919528,0.00002314);(212.097063,0.0000217);(215.864136,0.0003545);(215.88117,0.00085424);(215.888523,0.00123727);(215.898191,0.00090292);(216.369586,0.00002465);(217.483087,0.00004599);(218.597706,0.00002225);(220.280424,0.00002117);(222.504832,0.00004584);(222.91371,0.00002358);(223.153438,0.00003141);(223.721354,0.00004248);(224.725835,0.00001843);(225.055246,0.00087137);(227.034357,0.00011062);(227.070941,0.00069593);(228.037177,0.00004273);(230.627392,0.00002219);(231.173419,0.00002076);(231.587654,0.00002897);(233.837933,0.00002078);(235.106157,0.00003987);(237.917535,0.00002658);(241.050653,0.00027339);(241.123391,0.000023);(242.021788,0.00004054);(242.054347,0.00016609);(242.491195,0.00003026);(243.066241,0.00180461);(243.100855,0.00002922);(243.898496,0.00002084);(244.296301,0.00003201);(245.056128,0.00002181);(245.468597,0.00002597);(246.612301,0.00001716);(247.563425,0.00003838);(249.773543,0.00002162);(251.027256,0.00004677);(251.278913,0.00001692);(253.050618,0.01781109);(253.488761,0.00004346);(254.054121,0.0021188);(255.066336,0.00052289);(258.54105,0.00002495);(258.652936,0.00001835);(262.056101,0.00002613);(263.395913,0.00002541);(268.046924,0.00002623);(268.752637,0.00003979);(269.045819,0.00944374);(269.121967,0.00025266);(269.212689,0.00016971);(269.248717,0.00175941);(270.049046,0.00768396);(270.125066,0.00002312);(270.250873,0.00002898);(271.036316,0.00002711);(271.061496,0.0566073);(271.228348,0.00007089);(272.064817,0.00913001);(273.078499,0.00002711)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.051662,0.00006211);(50.054582,0.00004674);(50.111231,0.00014202);(50.152872,0.00010149);(50.416781,0.00016104);(50.530974,0.00008136);(50.917727,0.00007448);(50.9994,0.0000784);(51.02417,0.000096);(51.18197,0.00007285);(51.394902,0.00015982);(52.006844,0.00009754);(52.080853,0.00009662);(52.452327,0.00006928);(52.542166,0.00004128);(52.551125,0.00010068);(52.656472,0.00010289);(52.846142,0.00015607);(52.979615,0.00004843);(53.043448,0.0001053);(53.18186,0.00003468);(53.534693,0.00005789);(53.611983,0.00007383);(54.099044,0.00005736);(54.493185,0.00005825);(54.746575,0.00007675);(54.756314,0.00003416);(55.126988,0.00003831);(55.208302,0.00008358);(55.222197,0.00009114);(55.508018,0.00007362);(55.529372,0.00004719);(55.76664,0.00019864);(55.935099,0.00016772);(56.002429,0.00014841);(56.099429,0.00017525);(56.129986,0.00012017);(57.192027,0.00005505);(57.248797,0.0001062);(57.347698,0.00009399);(57.704684,0.00006128);(57.813116,0.00008344);(57.919535,0.00011858);(58.138065,0.00006045);(58.327729,0.00004492);(58.384547,0.00018044);(58.966796,0.00008192);(59.129324,0.00007904);(60.161584,0.00008432);(60.350211,0.00010512);(60.514087,0.00006274);(61.011352,0.95913221);(61.039785,0.00008704);(61.238649,0.00009853);(61.476139,0.00005804);(61.680291,0.00009214);(61.743489,0.00006309);(62.010753,0.01794867);(62.014708,0.04721683);(62.01754,0.00026204);(62.01929,0.00066224);(62.067642,0.00006151);(62.195885,0.0001102);(62.3854,0.00003411);(63.007149,0.09698987);(63.483565,0.00010255);(64.010458,0.00009394);(64.226747,0.00015317);(64.522538,0.00006066);(64.604105,0.00009392);(65.039828,0.00003605);(65.042365,0.00008895);(65.113158,0.00007108);(65.641318,0.00008936);(65.822178,0.00005558);(66.047866,0.00004059);(66.074361,0.00007361);(66.284791,0.00006229);(67.650643,0.00003247);(67.884829,0.00009984);(68.049939,0.00003607);(68.463845,0.00008886);(68.765438,0.00010649);(68.95252,0.00018341);(69.325061,0.00006887);(69.670939,0.00008017);(70.553199,0.00006595);(70.764364,0.00007056);(70.92725,0.00005405);(70.958666,0.00546174);(71.400511,0.00006698);(71.62697,0.00007025);(71.666052,0.00010481);(71.756835,0.00007837);(71.929984,0.00092094);(72.015057,0.00020924);(72.291444,0.00008356);(72.703455,0.00007564);(72.708418,0.00007543);(72.937832,0.0028865);(73.172871,0.00004059);(73.333977,0.00008918);(73.863654,0.0000922);(74.131702,0.00008411);(74.322942,0.00008045);(74.453594,0.0000334);(74.461169,0.00006915);(74.889316,0.0000956);(75.539122,0.00011457);(75.928629,0.00007903);(75.946086,0.00004223);(76.006268,0.00016786);(77.112137,0.00006772);(77.407889,0.00007738);(77.618169,0.00003362);(78.071758,0.00009573);(78.115484,0.00008539);(78.511021,0.00006337);(78.599577,0.00008981);(78.872974,0.00020169);(79.021807,0.01307347);(79.121148,0.00009117);(79.169549,0.00006746);(79.436525,0.00006536);(79.738709,0.0000739);(79.907276,0.00005607);(81.344193,0.00008367);(82.073746,0.00007206);(82.165655,0.00011145);(82.311569,0.00006102);(83.040859,0.00020199);(83.871375,0.00008909);(84.162218,0.00011707);(84.259971,0.0000374);(84.527742,0.00005247);(84.769818,0.00007376);(85.703005,0.00018578);(85.874669,0.00007335);(85.957017,0.00008238);(85.975541,0.00007624);(86.060006,0.00010714);(86.730453,0.00004482);(86.815887,0.00004994);(86.94854,0.00004978);(87.146772,0.00007649);(87.824894,0.00005263);(87.906905,0.00013332);(89.940438,0.00068916);(90.948169,0.00230992);(91.371238,0.00009644);(92.435673,0.0000698);(92.633307,0.00006944);(93.423169,0.00004937);(93.730817,0.00008197);(93.962054,0.00016318);(94.20215,0.00004353);(94.338712,0.00009985);(94.504741,0.0000423);(95.566237,0.00016766);(96.433456,0.00010502);(96.610275,0.00009439);(96.662051,0.0000912);(96.857768,0.00008659);(97.414542,0.00016856);(97.421175,0.00015677);(97.742878,0.00005216);(97.758299,0.0000735);(97.810018,0.00009044);(98.064567,0.00007111);(98.228986,0.00010269);(98.975769,0.00277739);(101.003619,0.00008732);(101.209945,0.00017706);(102.606086,0.00007864);(102.764139,0.00008384);(102.948362,0.00009517);(103.527829,0.00003658);(103.70646,0.00003438);(103.855799,0.00007741);(103.924329,0.00007061);(104.765297,0.00005737);(104.833316,0.00007253);(104.896253,0.00008969);(104.930682,0.0115126);(105.917381,0.00310828);(106.253116,0.00005251);(106.606862,0.00007592);(106.766266,0.00003828);(106.905869,0.00007155);(106.92633,0.00028634);(107.000493,0.0000802);(108.842122,0.00005851);(109.60523,0.00010438);(111.089551,0.00021447);(112.257192,0.00010403);(112.749999,0.00003394);(114.167234,0.00006645);(114.343512,0.00017719);(114.944191,0.00007951);(114.948497,0.00852313);(115.084489,0.0000613);(115.974473,0.00007588);(116.005375,0.00423185);(116.134187,0.00005286);(116.229646,0.00008527);(116.819945,0.00003698);(116.948764,0.00127593);(116.986125,0.0005511);(117.097001,0.00004617);(117.917238,0.00248571);(118.292665,0.00009052);(118.924989,0.00007907);(118.947564,0.07840261);(119.709065,0.00004146);(120.018187,0.00017789);(120.350099,0.00006371);(120.940641,0.00189779);(121.034406,0.00010225);(121.272923,0.00003368);(122.311089,0.00006406);(122.411248,0.00011453);(122.536454,0.00016857);(122.941004,0.0491416);(123.329923,0.00005295);(123.360293,0.00010891);(124.936556,0.00727298);(125.474046,0.00008905);(126.521249,0.00005023);(126.791925,0.00009251);(127.669488,0.00010422);(128.270375,0.00008651);(128.883929,0.0000888);(129.356732,0.00003962);(129.502337,0.00010382);(130.075947,0.00009831);(130.372197,0.00008758);(130.37856,0.00010126);(130.383434,0.00009011);(131.33669,0.00018682);(131.347815,0.00005877);(131.54056,0.0000761);(131.806878,0.00018114);(132.174529,0.00007904);(132.289874,0.00003344);(132.654276,0.00004454);(132.940198,0.00010335);(132.95828,0.0170493);(133.948653,0.00787736);(133.958606,0.0000563);(134.498356,0.00003486);(134.701912,0.00010325);(134.919786,0.00570347);(134.935467,0.00009529);(134.940964,0.00244246);(134.956892,0.0028174);(135.0441,0.00036268);(135.927571,0.00812781);(135.944029,0.00004884);(135.949089,0.00626444);(135.966478,0.00222757);(136.220227,0.00004395);(136.957618,0.07594082);(137.011337,0.00004483);(137.023265,0.00842209);(137.646198,0.00008894);(137.944257,0.00005686);(138.576813,0.00004202);(138.951772,0.00374924);(139.038837,0.00010406);(139.103223,0.00008708);(139.792501,0.00011507);(140.951136,0.00009044);(141.648632,0.00009467);(141.701453,0.0000976);(143.163486,0.00007194);(143.270322,0.0000948);(144.109159,0.00007972);(144.49248,0.00004817);(145.006231,0.00190354);(145.211543,0.00020026);(145.769149,0.00008485);(146.007549,0.00019989);(146.165242,0.0001187);(146.347535,0.0000741);(146.616437,0.00006832);(146.660835,0.0002014);(147.098293,0.00007182);(148.95617,0.00162349);(148.971717,0.35867119);(149.147757,0.00018371);(149.657991,0.0001035);(149.92885,0.00003447);(149.943019,0.00163363);(149.965387,0.00345712);(149.974886,0.03699719);(150.502193,0.00006648);(150.951095,0.04305507);(150.957053,0.00052398);(150.967335,0.04987994);(150.972743,0.06907285);(151.192284,0.00004102);(151.959099,0.00066452);(151.969886,0.01775692);(152.446229,0.00007711);(152.930265,0.00015279);(152.95143,0.12961112);(152.967408,0.02122346);(153.323253,0.0000773);(153.93801,0.00089739);(153.959251,0.05105126);(154.018503,0.00007857);(154.946795,0.02314784);(154.968403,0.01707605);(155.954663,0.00788409);(156.481967,0.00010639);(159.109504,0.00006146);(160.096027,0.00007909);(161.407518,0.00021749);(162.951021,0.0233077);(162.957756,0.00013676);(162.968099,0.00010787);(163.038829,0.00590434);(163.942536,0.00113437);(163.951801,0.00021688);(163.959056,0.00163586);(164.951454,0.09247743);(165.938096,0.03959741);(165.949248,0.00058854);(165.974371,0.00021985);(166.428137,0.00008103);(166.499798,0.00010146);(166.946949,0.01791181);(166.953966,0.00012601);(166.966885,0.00114564);(166.982217,0.05212785);(167.953775,0.01044373);(167.976028,0.00378066);(167.9839,0.00467467);(168.022725,0.00005915);(168.961589,0.01082907);(168.970407,0.00012975);(168.982876,0.11292397);(169.980433,0.00113995);(169.986643,0.00009194);(170.84337,0.00018038);(170.860204,0.00010871);(170.955104,0.00008635);(170.961917,0.02476669);(170.970994,0.00012259);(170.978124,0.02172123);(171.164898,0.00007323);(171.613305,0.00007622);(172.355393,0.0001259);(172.957459,0.00208907);(172.978905,0.00028778);(174.769315,0.00011052);(175.007756,0.00061827);(176.989375,0.00121869);(177.570656,0.00021076);(177.852373,0.00003234);(177.938128,0.01723533);(178.941307,0.00019578);(178.978299,0.00712877);(179.022332,0.0013596);(179.48926,0.00009748);(179.938356,0.00088256);(180.022797,0.00015335);(180.961484,0.02839594);(180.997891,0.00028798);(181.01927,0.00007843);(181.478069,0.00007798);(181.915865,0.00005627);(181.938024,0.0003578);(181.952543,0.00006688);(181.962935,0.0009478);(182.197343,0.00007492);(182.642435,0.00004845);(182.944103,0.00028737);(182.962087,0.08814351);(182.998496,0.00012566);(183.948798,0.01456604);(183.959407,0.00151818);(183.968033,0.00012924);(184.160532,0.00007509);(184.752162,0.00004735);(184.957405,0.01631281);(185.949184,0.0098448);(185.96432,0.01372923);(186.119732,0.00007989);(187.944642,0.00029115);(188.03226,0.00020453);(188.315076,0.0000689);(190.966039,0.00043734);(191.964685,0.00153672);(192.800617,0.00008326);(192.961515,1.0);(193.948894,0.00035394);(193.964023,0.28360639);(194.104252,0.00007359);(194.424927,0.00010693);(194.923327,0.00111974);(194.945201,0.00011608);(194.962625,0.46339145);(194.999514,0.00049338);(195.039876,0.00012191);(195.936459,0.00655557);(195.94866,0.00967779);(195.959767,0.03468666);(196.95876,0.09787915);(196.976624,0.00011976);(197.014936,0.01001592);(197.94775,0.00217641);(198.738085,0.00007075);(198.972795,0.00009834);(199.548641,0.00005213);(199.948534,0.00046934);(200.139807,0.00023365);(204.465385,0.00011006);(205.445303,0.000082);(208.953495,0.00008077);(208.976701,0.00022971);(209.975507,0.00031158);(210.668635,0.00005948);(210.97209,0.43652037);(211.028782,0.00013888);(211.974446,0.13437808);(211.993063,0.00010734);(212.874673,0.00006804);(212.934104,0.00204438);(212.97259,0.59476132);(213.946495,0.01440599);(213.960072,0.00005838);(213.970445,0.03378612);(214.969162,0.12969334);(214.989631,0.00220007);(215.025559,0.00093114);(215.800915,0.00060749);(215.812313,0.00122775);(215.820154,0.00167835);(215.833614,0.00425483);(218.194971,0.00010034);(222.665396,0.00008065);(223.117451,0.000068);(224.693872,0.00007502);(224.987744,0.01232492);(225.401582,0.00009489);(225.832784,0.00009353);(225.990003,0.0018724);(226.504532,0.00025097);(226.987701,0.01534974);(228.078149,0.00005897);(228.502338,0.00005521);(228.984883,0.00212518);(229.234595,0.0002464);(230.983144,0.01277641);(231.968383,0.00024586);(232.230388,0.00016752);(232.763964,0.00010901);(232.981991,0.00531586);(232.99974,0.00122783);(236.409657,0.00004491);(239.762574,0.00010911);(240.479157,0.00007635);(240.525057,0.00004387);(241.379308,0.00004832);(244.029054,0.00003833);(248.07613,0.00003968);(250.50937,0.0000619);(251.678646,0.0000808);(253.449969,0.00006292);(254.767769,0.00010714);(254.988738,0.00008557);(255.064989,0.00006717);(256.17494,0.00021976);(259.575017,0.00011476);(259.849316,0.00003931);(261.156078,0.00008186);(262.364311,0.00004058);(262.912196,0.00003916);(267.123125,0.00010266);(268.961329,0.00016628);(269.649163,0.00009279);(270.975464,0.00439957);(271.031817,0.00026205);(271.059907,0.01152725);(271.977258,0.00085032);(272.063431,0.0046268);(272.293098,0.00003301);(272.975234,0.00469635);(273.076193,0.00103245);(273.113227,0.00003256);(273.130911,0.00024742);(273.166956,0.00529817);(274.114235,0.00006459);(274.180203,0.00081581);(274.273582,0.00036477);(274.97215,0.00009746);(275.110104,0.00094848);(275.146536,0.00058271);(277.329862,0.00004443)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.080874,0.00003918);(50.144634,0.00005626);(50.195655,0.00003672);(50.590865,0.00005752);(50.722571,0.00003961);(50.909706,0.00004736);(50.9126,0.00003737);(50.917653,0.00004823);(51.016663,0.00003516);(51.129187,0.00005489);(51.310576,0.00002725);(52.382021,0.00003137);(52.387479,0.00004462);(52.64219,0.00002771);(53.050552,0.00004206);(53.250463,0.00006297);(53.515739,0.00003691);(53.655356,0.0000266);(53.674323,0.00008544);(53.87758,0.00004027);(54.253869,0.00002414);(54.418977,0.00002495);(54.469506,0.00006803);(54.655787,0.00003776);(54.682356,0.0000703);(54.700097,0.00010017);(54.753999,0.00002976);(54.928235,0.00002594);(55.094235,0.00002404);(55.368849,0.0000303);(55.522826,0.00002516);(55.565728,0.00007362);(55.757363,0.00007365);(56.007985,0.00004926);(56.072038,0.00003688);(56.156413,0.00005811);(56.801278,0.00010656);(56.928627,0.00005609);(57.185715,0.00003882);(57.213491,0.00070736);(57.356235,0.00003094);(57.481259,0.00002897);(57.590923,0.00003909);(57.968934,0.00005339);(58.208474,0.0000613);(58.402824,0.00004251);(58.607766,0.00002477);(58.621947,0.00006252);(58.813997,0.00004653);(58.914222,0.00009169);(59.012566,0.00003095);(59.085479,0.0000648);(59.244162,0.00005573);(59.492243,0.0000881);(59.594942,0.00004868);(59.749094,0.00002788);(60.024276,0.00002296);(60.188686,0.00003775);(60.394222,0.0000608);(60.600453,0.00003383);(60.892213,0.00003594);(60.950071,0.00003034);(60.996454,0.00002901);(61.110977,0.00004193);(61.182831,0.00004696);(61.713131,0.00002689);(61.845606,0.00004229);(61.865263,0.00003311);(61.917678,0.00004099);(61.992116,0.00002884);(62.031145,0.00003845);(62.145426,0.00003906);(62.376785,0.00007255);(62.658493,0.00004877);(62.663123,0.00002344);(62.755347,0.0000656);(63.08694,0.00003595);(63.297704,0.00006497);(63.356694,0.00004665);(63.364374,0.00004071);(63.397651,0.00002999);(63.426383,0.00004557);(63.459227,0.000047);(63.753103,0.00002406);(63.865754,0.00003601);(64.02999,0.0000426);(64.046532,0.00005552);(64.273409,0.00008528);(64.362845,0.00004101);(64.593497,0.00004119);(64.785357,0.00003384);(65.002017,0.00004522);(65.128853,0.00004632);(65.564798,0.0000355);(65.605801,0.00006928);(65.655143,0.00006056);(66.958468,0.0000502);(67.017583,0.00002777);(67.153195,0.0000756);(67.627029,0.00007242);(67.977754,0.00006804);(68.289931,0.00005561);(68.470674,0.00004355);(68.9214,0.00004022);(69.138824,0.00006533);(69.553965,0.00004534);(69.971038,0.0000385);(70.233256,0.00003482);(70.40827,0.00002247);(71.216375,0.00008967);(71.228136,0.0000425);(71.349585,0.00004148);(71.416651,0.00008699);(71.861132,0.00005134);(71.885992,0.0000667);(72.774386,0.00005379);(72.907379,0.00007854);(73.349509,0.00004485);(73.583735,0.00006962);(74.54155,0.00005767);(74.647724,0.00003226);(74.754144,0.00003764);(75.026993,0.00006335);(75.227377,0.00002553);(75.317973,0.00005313);(75.500209,0.00004228);(75.668852,0.0000372);(76.113672,0.00005421);(76.121454,0.0000338);(76.330123,0.00007004);(77.130986,0.00004722);(78.107401,0.00007175);(78.289321,0.00004474);(79.053842,0.00010905);(79.241081,0.00003803);(79.266504,0.00002558);(79.873961,0.00004797);(80.01657,0.00006744);(80.240813,0.00003435);(80.633019,0.00002694);(80.7187,0.00005197);(80.810195,0.00002855);(80.813819,0.000024);(81.033448,0.0000659);(81.598702,0.00008157);(81.644998,0.00002457);(81.675718,0.00002528);(81.722004,0.00003954);(82.028664,0.00003272);(82.828578,0.0001121);(83.420614,0.00006895);(83.59876,0.00002576);(84.367816,0.00005882);(84.621351,0.00003422);(85.063862,0.00004567);(85.10613,0.00006267);(85.581862,0.00003531);(85.968642,0.00003382);(86.151731,0.0000729);(86.601745,0.00003735);(86.762394,0.00007153);(86.857622,0.00006217);(86.883308,0.00006728);(87.05476,0.00003498);(87.206266,0.00006395);(87.551406,0.00002478);(87.751487,0.00007563);(88.034757,0.00003147);(88.155665,0.00003678);(88.160651,0.00003108);(88.192728,0.00002263);(88.507169,0.00003504);(88.595553,0.00003808);(89.154195,0.00003591);(89.843435,0.00006307);(90.248074,0.00004962);(91.003273,0.00006229);(91.017659,0.11722868);(91.021103,0.00029797);(91.379,0.00003072);(91.540879,0.00006399);(91.883408,0.00004568);(92.020924,0.00649296);(92.407992,0.00002561);(92.625984,0.0000918);(93.757418,0.00002826);(94.493429,0.00003918);(94.687023,0.00002476);(94.755471,0.00004557);(95.040224,0.00003136);(95.333878,0.00004004);(95.751657,0.00004413);(96.233292,0.00004159);(96.325128,0.00007287);(96.371441,0.00004052);(96.401056,0.00007346);(96.68078,0.00004108);(97.000179,0.00004611);(97.814617,0.00002191);(97.913246,0.00004174);(98.604398,0.00004345);(98.700072,0.00010276);(98.924451,0.00003813);(98.970942,0.00002372);(99.084736,0.00003373);(99.099128,0.00003183);(100.72467,0.00011149);(101.178841,0.00002325);(101.288788,0.00002607);(101.352317,0.00002397);(101.470136,0.00008415);(101.611364,0.00005678);(102.032936,0.00004054);(102.215081,0.00005548);(102.569929,0.00004778);(103.735447,0.00004292);(105.3579,0.00003208);(105.86414,0.00006179);(106.158499,0.0000659);(106.729346,0.00004153);(107.042876,0.00002921);(107.048907,0.00023242);(107.254919,0.00006427);(107.428032,0.00004609);(108.020497,0.00015025);(108.203947,0.00003653);(108.375751,0.0000312);(108.671408,0.00004306);(109.028273,0.01080326);(110.177697,0.00002696);(111.141266,0.00005251);(111.626008,0.00006269);(112.13078,0.00005225);(112.475389,0.00010128);(112.912949,0.0000521);(113.413155,0.00005105);(113.652395,0.00010912);(114.631032,0.0000444);(115.546963,0.0000382);(116.166969,0.00003791);(117.496709,0.00006058);(117.528546,0.00007833);(118.951138,0.00002915);(119.049535,0.00005101);(121.028359,0.00051471);(121.815877,0.00009333);(121.866465,0.00005898);(123.007685,0.000041);(123.024365,0.00006702);(123.043892,0.00128898);(123.758148,0.00008177);(124.015181,0.00003705);(124.334533,0.00008855);(124.833939,0.00005422);(125.540748,0.00008842);(127.384076,0.00006696);(128.897287,0.00007352);(128.962497,0.00003402);(129.293756,0.00004273);(129.378361,0.00005445);(129.465608,0.00007276);(129.56848,0.00006777);(129.623726,0.00005844);(129.744887,0.00003939);(131.50208,0.00004427);(133.028317,0.005307);(133.182733,0.00004554);(133.466737,0.00004075);(133.786705,0.00007586);(133.867684,0.00007273);(134.03151,0.00028545);(134.036295,0.00441331);(134.343661,0.00003747);(134.613222,0.00011467);(134.738253,0.00002498);(135.007617,0.30801578);(135.03435,0.00127596);(135.04398,1.0);(135.072727,0.00351815);(135.47683,0.00016555);(135.510637,0.00005205);(136.010904,0.02179215);(136.047338,0.084805);(136.890955,0.00003607);(137.023315,0.00173872);(137.049306,0.00055274);(137.454911,0.00007669);(139.162931,0.00007699);(140.293345,0.00002799);(141.838882,0.00002625);(143.994605,0.0000278);(144.880772,0.0000498);(144.954712,0.00002314);(145.704224,0.00003634);(146.652024,0.00007658);(146.662776,0.00004431);(147.005998,0.00005393);(147.135904,0.00004857);(148.015525,0.00166217);(149.023346,0.00193094);(150.411101,0.0000636);(152.107558,0.00006101);(153.018256,0.05960468);(153.037767,0.00002598);(153.124282,0.0000489);(153.701632,0.00003297);(154.021707,0.00298531);(154.792267,0.00003825);(155.403739,0.00005179);(155.8446,0.0000486);(157.024615,0.00004664);(158.032688,0.00003731);(158.876649,0.00004221);(159.445809,0.00003382);(159.592979,0.00007302);(159.844589,0.00003374);(160.161492,0.00002771);(161.023356,0.00459502);(162.026738,0.00014952);(163.170979,0.00004445);(163.698189,0.00004636);(165.018401,0.00034514);(165.09131,0.00003053);(165.568361,0.00006394);(167.034048,0.01563946);(167.193923,0.00004846);(167.729159,0.00003801);(167.912736,0.00003507);(169.266287,0.00006437);(169.67584,0.00006028);(170.763407,0.00005983);(171.953477,0.0000382);(173.70673,0.00004964);(175.28299,0.00004626);(176.105759,0.00003666);(176.880437,0.00004294);(179.75765,0.00004095);(180.143533,0.00003526);(184.010366,0.00004901);(185.956621,0.00005212);(187.078914,0.00003172);(187.51756,0.00004352);(187.550065,0.0000548);(190.61221,0.00002856);(191.675328,0.0000579);(191.775892,0.00004106);(192.761985,0.00003281);(192.893126,0.00004662);(195.787445,0.00006444);(197.429049,0.00004638);(197.785673,0.00008617);(197.79753,0.00007395);(198.063654,0.00005097);(198.556365,0.00007846);(199.154065,0.00006472);(200.587984,0.00004565);(201.011944,0.00010493);(204.252388,0.00007845);(204.353,0.00002838);(205.186664,0.00006392);(206.955152,0.00009456);(209.060646,0.00003633);(209.195472,0.00004078);(210.168221,0.00004517);(210.234033,0.00004904);(210.974123,0.00004009);(211.19774,0.00006457);(211.374536,0.00006142);(211.483215,0.00004818);(211.893047,0.00005272);(213.054469,0.00004322);(213.09445,0.0000258);(213.674107,0.00008138);(214.126289,0.00006829);(215.867823,0.00076543);(215.882199,0.0017489);(215.890813,0.00215977);(217.429656,0.0000968);(219.476868,0.00003794);(219.665406,0.00005881);(220.528004,0.0000698);(221.71777,0.00003498);(223.24219,0.00006336);(223.840435,0.00002492);(225.055276,0.00094339);(225.644484,0.00003322);(226.05967,0.00005991);(227.034729,0.00005854);(227.070819,0.00022783);(228.581953,0.00003915);(229.546296,0.00002992);(230.210911,0.00004522);(230.411826,0.00002767);(230.424471,0.00004313);(235.524495,0.00005729);(236.134202,0.00002739);(237.156316,0.00002861);(237.246245,0.00003291);(238.009371,0.00007149);(239.522928,0.00008735);(239.548993,0.00008022);(243.927294,0.00002704);(246.128386,0.00003318);(249.004533,0.00007447);(249.2785,0.00004301);(249.997856,0.0000717);(251.111783,0.00003567);(252.890649,0.00006768);(253.050388,0.00572076);(254.10163,0.00004822);(255.234723,0.00003154);(255.964976,0.00008439);(257.568487,0.00003733);(260.070319,0.00007903);(260.959433,0.00004522);(262.046446,0.00007201);(262.202041,0.00006281);(262.677047,0.00006834);(265.66652,0.00005595);(267.010367,0.00010076);(268.357863,0.00005051);(268.615319,0.00006149);(268.958676,0.00004437);(269.010601,0.00007558);(269.045803,0.00138151);(269.147694,0.00004404);(270.048828,0.00078265);(270.12452,0.00004195);(271.061295,0.00142087);(271.731442,0.00004115);(271.781626,0.00004807);(273.089922,0.0000465);(275.728028,0.00004873)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(51.326788,0.0000332);(51.617709,0.00003981);(51.79475,0.00004045);(51.861919,0.00002868);(51.871049,0.00005361);(52.405943,0.00004462);(52.589043,0.00006377);(52.863239,0.00002666);(53.202272,0.00004343);(53.601916,0.0000418);(53.733908,0.00003947);(53.80315,0.00003505);(53.902024,0.00002131);(53.922047,0.00006928);(54.146298,0.00006055);(54.374918,0.00002636);(54.430583,0.00007198);(55.027563,0.00002419);(55.034805,0.00006194);(55.380984,0.00003436);(55.394113,0.00004766);(55.396293,0.00005324);(55.44172,0.00006251);(55.494084,0.00006681);(55.518893,0.00002624);(55.596919,0.00002317);(55.658441,0.00005626);(55.925171,0.00004412);(55.96913,0.00005829);(56.030798,0.00004568);(56.352133,0.00003438);(56.368964,0.00003555);(56.5784,0.00005111);(56.721679,0.00006217);(56.881375,0.00185698);(56.884775,0.00016283);(56.993019,0.00007916);(57.003307,0.00002802);(57.539758,0.00003556);(57.748543,0.00004152);(57.918929,0.00004039);(58.266775,0.00006024);(58.519215,0.00003546);(58.648918,0.00002396);(58.7508,0.00005391);(58.805685,0.00007051);(59.415737,0.00002534);(59.79033,0.0000424);(59.848899,0.00003596);(60.143317,0.00003568);(60.209684,0.00005294);(60.356477,0.00003171);(60.642975,0.00003466);(60.722415,0.00003574);(61.373548,0.00003897);(61.380237,0.00006333);(61.910796,0.00003455);(61.954532,0.00003258);(62.104946,0.00007018);(62.28821,0.0000368);(62.645256,0.00004115);(62.971551,0.00006103);(63.022851,0.00002292);(63.066988,0.00004602);(63.326387,0.00006774);(63.355355,0.00002546);(63.359286,0.00005642);(63.424613,0.00007181);(63.535657,0.00003233);(63.670317,0.00003694);(63.678489,0.00006379);(63.890759,0.00002599);(63.90996,0.00003512);(63.948697,0.00002896);(63.992011,0.00003949);(64.095456,0.00002333);(64.483957,0.00007641);(64.634778,0.00003797);(65.001942,0.00338992);(65.026854,0.00003882);(65.038346,0.00088498);(65.89151,0.00004269);(66.009654,0.00002499);(66.073071,0.00003644);(66.38553,0.00006072);(66.42041,0.00002404);(66.468672,0.00003871);(66.889917,0.0000317);(66.926271,0.00004803);(66.971119,0.00005308);(66.981312,0.00003434);(67.017627,0.00055879);(67.130884,0.00007984);(67.146789,0.0000233);(67.816528,0.00003941);(67.999978,0.00005405);(68.316033,0.00005356);(68.428878,0.00003422);(68.452391,0.00004781);(68.528672,0.00006964);(68.630737,0.00005418);(68.885408,0.00006664);(68.990506,0.00007844);(69.095594,0.00006084);(69.16482,0.00007397);(69.231907,0.00004931);(69.263548,0.00004025);(69.476762,0.00002116);(69.519419,0.00005199);(69.724026,0.00002114);(69.84216,0.0000838);(69.94837,0.00003019);(70.161776,0.00002265);(70.339103,0.00005316);(70.539436,0.00004222);(71.091908,0.00002506);(71.194746,0.00006078);(71.288028,0.00003805);(71.298481,0.00003874);(71.652003,0.00003796);(71.84781,0.00003996);(71.984983,0.00003468);(72.029521,0.00003997);(72.15349,0.00003255);(72.253436,0.00003914);(72.780132,0.00003208);(72.815117,0.00003937);(72.841881,0.00007316);(72.884257,0.00004579);(73.115294,0.00007083);(73.355838,0.0000275);(73.727028,0.00004847);(73.835273,0.00004262);(74.306441,0.00004878);(74.322888,0.00002695);(74.802775,0.00003744);(75.088742,0.00006158);(75.19046,0.00004773);(75.455611,0.00003063);(75.84412,0.00002823);(75.888783,0.00003063);(75.965032,0.00003986);(75.988274,0.00003573);(76.425535,0.00006078);(76.471719,0.00006459);(76.484252,0.00002555);(76.715075,0.00002885);(76.850415,0.00004002);(77.108414,0.00004211);(77.2513,0.00006024);(77.266455,0.00007437);(77.333386,0.00004065);(77.349523,0.00008888);(77.686965,0.00006048);(77.904859,0.00005209);(78.432796,0.00006895);(78.456859,0.00002918);(78.993574,0.00002388);(79.034464,0.00003268);(79.053933,0.00040648);(79.056239,0.00004371);(79.087253,0.00003669);(79.624727,0.00004045);(79.956096,0.00010432);(80.022845,0.00002507);(80.108962,0.00007478);(80.124752,0.00004509);(80.423619,0.00003001);(80.504191,0.0000435);(80.659189,0.00006877);(81.033444,0.00004174);(81.884429,0.00003128);(82.041708,0.00004164);(82.291236,0.0000296);(82.463055,0.00005724);(82.523943,0.00002369);(82.563324,0.00002989);(83.013957,0.00005677);(83.027685,0.0000375);(83.387034,0.00003657);(83.447188,0.00002799);(83.459287,0.00004504);(83.555229,0.0000239);(84.103613,0.00005606);(84.499238,0.00006463);(84.546961,0.00002905);(84.570317,0.00003892);(84.755331,0.00004501);(84.948357,0.00006237);(84.959223,0.00005882);(85.024535,0.00002247);(85.042116,0.00002942);(85.085481,0.00007088);(86.055981,0.00006179);(86.215385,0.00004516);(87.163555,0.00005018);(87.669036,0.00004381);(87.693282,0.00004357);(88.299856,0.00002724);(88.366945,0.00005073);(88.520886,0.00005296);(88.59065,0.00002304);(88.721481,0.00002348);(89.038273,0.00067565);(89.153303,0.00003664);(89.396608,0.00004749);(89.563748,0.00002393);(90.080569,0.00003705);(90.629847,0.0000537);(91.001612,0.00036085);(91.017656,0.21874712);(91.034559,0.00011052);(91.053978,0.00203998);(91.108436,0.00004105);(91.71078,0.00003365);(92.000997,0.00006039);(92.020953,0.01338699);(92.225578,0.00003737);(93.033261,0.00101544);(93.431675,0.00006879);(94.184843,0.00004979);(94.244922,0.00006118);(94.434764,0.00003888);(94.609008,0.00007764);(94.757386,0.00003915);(95.048824,0.00019967);(96.23437,0.00002412);(96.298169,0.00003198);(96.683001,0.00005761);(96.796206,0.00007432);(96.870885,0.00003794);(97.515947,0.00006348);(97.767325,0.00003614);(97.895699,0.00005528);(97.923105,0.00003417);(98.333246,0.00004463);(98.729832,0.00004564);(99.049454,0.00006847);(99.110137,0.00002523);(99.770102,0.00005484);(99.818004,0.00005404);(99.842793,0.0000394);(100.028252,0.00005847);(100.471001,0.00003519);(100.475904,0.00003901);(100.501463,0.00002252);(100.723704,0.00006024);(100.997391,0.00006769);(101.4975,0.00004024);(102.253849,0.00003381);(102.293215,0.00007434);(104.207232,0.00002234);(104.337741,0.00007955);(106.041092,0.00080128);(106.417866,0.0000714);(106.430118,0.00004787);(106.570441,0.00004935);(106.661688,0.00005197);(106.870927,0.00004963);(107.012641,0.00099213);(107.049008,0.01261343);(107.889474,0.00003966);(108.02043,0.00107693);(108.052232,0.00014224);(108.361301,0.00005084);(109.028282,0.01029283);(110.301901,0.0000745);(112.220179,0.00002669);(112.740507,0.00005763);(113.712677,0.00005695);(114.84289,0.00003296);(116.664771,0.00005149);(116.713453,0.00004816);(117.033438,0.00418598);(117.74238,0.00005456);(117.752724,0.00003859);(117.818519,0.00004013);(119.333044,0.00007191);(119.655149,0.00006451);(120.526216,0.00003586);(121.028325,0.00132158);(121.125338,0.00004035);(122.246549,0.00006484);(122.547345,0.00004472);(123.044018,0.00040233);(123.233431,0.00005161);(125.013388,0.00004068);(125.406604,0.00004012);(125.464027,0.00004191);(125.774083,0.00004374);(126.907653,0.00003776);(127.138018,0.00003518);(128.125841,0.00006625);(128.501993,0.00003913);(128.745607,0.0000237);(129.234017,0.00006785);(129.464718,0.00003593);(130.439488,0.00008787);(131.008863,0.00004402);(131.018255,0.00003945);(131.781082,0.00007362);(131.882456,0.00002741);(133.028327,0.00905271);(134.036238,0.04593604);(134.499585,0.00008109);(134.612576,0.00019174);(135.007655,0.0595784);(135.014876,0.00356301);(135.034319,0.00077591);(135.043996,1.0);(135.074689,0.00034607);(135.477998,0.00008886);(136.010887,0.00358555);(136.047332,0.08336725);(136.073308,0.00005795);(136.399995,0.00003804);(136.599362,0.00004465);(137.023269,0.00401008);(137.048971,0.00061077);(137.117112,0.00004885);(137.872992,0.00003057);(140.043064,0.00006275);(140.355048,0.00006284);(140.478193,0.00004042);(141.044036,0.00002471);(142.519792,0.00005634);(142.697711,0.00004419);(143.089662,0.00004052);(143.548541,0.00004008);(143.88872,0.00002679);(144.70214,0.00003134);(146.399003,0.0000273);(147.010452,0.00004072);(148.015736,0.00020232);(148.094597,0.00003529);(149.023618,0.00010047);(149.204137,0.0000226);(149.485422,0.00002802);(149.542974,0.00004348);(149.573171,0.00004033);(150.246767,0.00002534);(151.207554,0.00002792);(151.619124,0.00004755);(151.678702,0.00004913);(152.158541,0.0000514);(152.433837,0.00003737);(153.018262,0.00888127);(154.071954,0.00006347);(155.224969,0.00005481);(155.41419,0.00007405);(156.496403,0.00006535);(157.169381,0.00006425);(157.26429,0.00002372);(158.330432,0.00003248);(158.835633,0.00007979);(158.87437,0.00005184);(158.968878,0.00005245);(159.004284,0.00003961);(159.404653,0.00003583);(160.794916,0.00005598);(161.023374,0.0006252);(161.792152,0.00003953);(161.891563,0.00004511);(161.905978,0.00008855);(163.313197,0.00003371);(165.934915,0.00003436);(166.146068,0.0000651);(166.89425,0.00002413);(167.034072,0.00068504);(167.250694,0.00006221);(167.676827,0.00003507);(168.081967,0.00002121);(168.511285,0.0000537);(169.128211,0.000029);(171.081108,0.00004316);(171.543332,0.00005585);(171.757199,0.00005568);(172.254223,0.00002553);(172.698495,0.00004606);(173.919422,0.00002506);(175.158352,0.00003788);(175.258245,0.00002234);(175.655038,0.00003709);(175.709875,0.00004471);(176.262701,0.00004741);(176.271467,0.00003828);(176.349958,0.00004349);(176.93567,0.00003348);(180.91373,0.00005309);(181.60484,0.00007109);(182.547009,0.00003683);(182.594741,0.00002969);(182.734137,0.00003886);(183.764966,0.00006193);(185.532946,0.0000387);(186.205428,0.0000244);(191.080833,0.0000598);(191.383074,0.00005173);(192.014503,0.00003154);(196.578346,0.00006139);(197.026924,0.00006654);(197.254092,0.00004062);(197.664277,0.00002202);(200.264502,0.00006717);(201.945156,0.00004246);(202.772383,0.00002641);(205.913984,0.00007113);(206.053634,0.00005772);(206.701529,0.00002938);(207.485779,0.00004282);(209.425845,0.00006141);(214.559578,0.00005268);(214.64412,0.00007645);(214.764118,0.00002669);(215.629895,0.00006522);(216.357527,0.00003856);(219.781251,0.00010074);(219.793443,0.00035646);(219.810875,0.00058427);(219.825504,0.00033682);(220.140155,0.00004191);(222.049774,0.00006235);(224.047494,0.0000367);(225.055286,0.00007014);(229.232903,0.00004117);(231.05452,0.00004825);(231.490768,0.00004571);(232.363103,0.00002257);(234.480875,0.00004761);(236.089528,0.00005902);(236.942364,0.00004402);(238.460077,0.00006118);(239.043383,0.00003506);(239.411909,0.00003922);(242.23169,0.00004706);(243.635429,0.00003139);(243.649805,0.00003153);(245.875734,0.00003984);(252.427144,0.00002705);(253.66261,0.00005138);(257.120931,0.00006249);(257.535212,0.0000499);(260.889296,0.00002891);(262.54216,0.00004205);(263.868574,0.00003893);(266.722649,0.00002432);(266.775966,0.00004414);(267.431393,0.00003369);(268.844334,0.00002348);(274.858248,0.0000501);(274.881972,0.00002663)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.103232,0.00005815);(50.459437,0.00012565);(50.508428,0.00005693);(50.617251,0.00012774);(50.745693,0.0000615);(50.996365,0.00004928);(51.273284,0.00012373);(51.645791,0.00027565);(52.372047,0.00008247);(52.561485,0.00008115);(52.634724,0.00004256);(52.729968,0.00024406);(52.878549,0.00015036);(53.202783,0.0001022);(53.376349,0.00006998);(53.591794,0.0001342);(53.786959,0.00010162);(54.084585,0.00015674);(54.193134,0.00004235);(54.229936,0.00003684);(54.751489,0.00013643);(54.833169,0.00012693);(54.947721,0.0000582);(54.94982,0.00020398);(55.935144,0.00257254);(55.961253,0.00007956);(56.225819,0.00009662);(56.236031,0.00007926);(56.244659,0.00003644);(56.424691,0.00012333);(56.613304,0.00013696);(57.07059,0.00008437);(57.072274,0.0000904);(57.453043,0.00003215);(57.579989,0.00011949);(57.914618,0.0000783);(57.935491,0.00024167);(57.980601,0.00004224);(58.016514,0.00005105);(58.070833,0.00013176);(58.246636,0.00003732);(58.644388,0.00004211);(58.752103,0.0000674);(59.069305,0.00005201);(59.132778,0.0001461);(59.232994,0.00006916);(59.794817,0.00010705);(60.076269,0.00003624);(60.325109,0.00008355);(60.452773,0.00009621);(60.710278,0.00012562);(60.793391,0.00015911);(61.011353,1.0);(62.010758,0.02131081);(62.014704,0.05673311);(62.017481,0.00032762);(62.019233,0.00405194);(62.412671,0.00010047);(62.438128,0.00016172);(62.448872,0.00004256);(62.495581,0.00005215);(63.007154,0.11114169);(63.026947,0.00029043);(63.494731,0.00014264);(63.602228,0.0000817);(63.640907,0.00012824);(63.820322,0.00009927);(63.835649,0.00013534);(64.010444,0.00041211);(64.060359,0.00013478);(64.55571,0.00025222);(64.89852,0.0000352);(64.918676,0.00015259);(64.94523,0.00009237);(65.169701,0.00016823);(65.316729,0.00010292);(66.14621,0.00007118);(66.276405,0.0002397);(66.283629,0.00010462);(66.745864,0.00010523);(66.780426,0.00012907);(67.204878,0.0001066);(67.418463,0.00012456);(67.424668,0.00009394);(67.449374,0.00007155);(67.616891,0.00008645);(67.813022,0.0001434);(67.963536,0.00005214);(68.498579,0.00012747);(69.234711,0.00011208);(69.24708,0.00007825);(69.414435,0.00003997);(69.667753,0.00009184);(70.292827,0.00008728);(70.490866,0.00009027);(70.664007,0.00008889);(70.958515,0.02627792);(71.249013,0.00009067);(71.450604,0.00012597);(71.455277,0.00012571);(71.929927,0.00190058);(71.95254,0.00036068);(72.413054,0.00006939);(72.478031,0.00006404);(72.622336,0.00013091);(72.9378,0.00999998);(73.830188,0.00014857);(74.652664,0.00005326);(74.880681,0.00009487);(74.985259,0.00008598);(75.235811,0.00003582);(75.270072,0.00003751);(75.581763,0.00015543);(75.946074,0.00248553);(76.533712,0.00010803);(77.099257,0.00008439);(77.173459,0.00009298);(77.238029,0.00004982);(77.3479,0.00009698);(77.506659,0.00003616);(77.764002,0.0001252);(78.088372,0.00005694);(78.28661,0.0001542);(78.896143,0.00007898);(78.920097,0.0001627);(79.01344,0.0000973);(79.021831,0.00837854);(79.587998,0.00005634);(79.995423,0.00010399);(80.192222,0.00003931);(80.366122,0.00005936);(80.394074,0.00004376);(80.624206,0.00007544);(80.634212,0.00008783);(80.903705,0.00011202);(81.174744,0.00007143);(81.721202,0.00011452);(81.892544,0.00016157);(81.947766,0.00005395);(82.040717,0.00004236);(82.466312,0.00003583);(83.531119,0.00005716);(83.687128,0.00007292);(83.745184,0.00004612);(83.882638,0.00007889);(83.91706,0.00007849);(84.09042,0.00007094);(84.309551,0.00010069);(84.495535,0.0000978);(84.562699,0.00018593);(85.454446,0.00009807);(85.59585,0.00014665);(85.992783,0.00018536);(86.35876,0.00013247);(87.209562,0.00011753);(87.431119,0.00024916);(87.68192,0.00012434);(87.757672,0.00003426);(87.90693,0.00107685);(88.300047,0.00022737);(88.435263,0.00004248);(88.914461,0.00007785);(88.968989,0.00118731);(89.017366,0.00016112);(89.228073,0.00004219);(89.850066,0.00014699);(89.918101,0.000056);(89.94038,0.00201496);(90.518103,0.00007091);(90.92965,0.000167);(90.948157,0.00826568);(90.98306,0.00004527);(91.196191,0.00011633);(91.385773,0.00009436);(91.443865,0.00008011);(92.541715,0.00015781);(93.031179,0.00006377);(93.189758,0.00006305);(93.863388,0.00003823);(94.309789,0.00005923);(96.334791,0.00014678);(97.079142,0.00009694);(97.098372,0.00006491);(97.131213,0.00012225);(97.445431,0.00003262);(97.760388,0.00027718);(98.975822,0.00261645);(99.102002,0.00009818);(99.207926,0.00007272);(99.375402,0.00009714);(100.455653,0.00014471);(100.678574,0.00014784);(100.897801,0.0001475);(101.284245,0.00005947);(101.350454,0.00013545);(102.067092,0.00010127);(102.914976,0.00021453);(102.924933,0.00013);(102.930451,0.00035605);(102.948011,0.00065265);(103.62305,0.00005798);(103.924385,0.00064594);(103.976371,0.00015203);(104.15522,0.00005668);(104.327569,0.00004338);(104.704311,0.00012019);(104.767881,0.00018089);(104.930629,0.02311934);(105.082901,0.00007099);(105.630055,0.00003916);(105.917368,0.00888198);(105.938589,0.00003365);(106.534104,0.00024532);(106.649973,0.00010976);(106.926159,0.0008947);(107.000137,0.00016035);(107.450255,0.00014657);(107.651098,0.00013216);(108.18919,0.00014056);(108.64654,0.00031716);(108.986708,0.00010589);(109.515652,0.00008704);(109.856089,0.00014552);(110.137645,0.00027807);(110.962714,0.00018665);(112.234305,0.00012188);(112.372436,0.00006721);(112.461333,0.00008943);(112.995273,0.00009842);(113.713822,0.00003941);(113.995843,0.00016286);(114.826848,0.00009389);(114.948236,0.00103905);(115.966253,0.00016155);(116.005459,0.00182629);(116.315251,0.00015228);(116.965253,0.0001216);(116.986219,0.00043779);(117.254291,0.00006068);(117.26315,0.00004218);(117.834011,0.00007972);(117.917126,0.00692665);(118.182977,0.0001081);(118.202834,0.0000518);(118.290598,0.00006132);(118.898887,0.00005838);(118.925114,0.00109583);(118.947562,0.08887763);(119.334327,0.00003125);(119.49689,0.00012868);(119.735786,0.00009879);(119.961808,0.00024911);(120.940657,0.00912);(120.95853,0.00012833);(121.246561,0.00007853);(122.78589,0.00010007);(122.877898,0.00009702);(122.882635,0.00012934);(122.936203,0.00068392);(122.941016,0.09306882);(123.939533,0.00003692);(124.214926,0.00004903);(124.563504,0.00015212);(124.936525,0.01559787);(125.6946,0.00014115);(126.855439,0.00007966);(126.878545,0.00015791);(127.027496,0.00015065);(127.186139,0.00006963);(128.499383,0.00010906);(128.558681,0.00008237);(128.64489,0.00003734);(128.872717,0.00004281);(129.713827,0.00003745);(130.510845,0.00007544);(132.940616,0.00138385);(132.958225,0.04928107);(132.963707,0.0004418);(133.92302,0.00048509);(133.942696,0.00030362);(133.948208,0.00912236);(133.958691,0.00026214);(134.453861,0.00010208);(134.861755,0.00014846);(134.919754,0.01229112);(134.940939,0.00288825);(134.951143,0.00004386);(134.958043,0.00731153);(135.04393,0.00029763);(135.927531,0.01264224);(135.943571,0.00011894);(135.948967,0.0032959);(135.956698,0.00024169);(135.966567,0.01167653);(136.67952,0.00005041);(136.935578,0.00021967);(136.957675,0.09710895);(137.011941,0.00003877);(137.023277,0.00693161);(137.928,0.00384735);(137.945482,0.00028189);(137.962063,0.00024655);(138.026798,0.00006061);(138.21953,0.00007027);(138.951675,0.00528895);(139.039007,0.00007446);(139.937511,0.0001163);(139.967974,0.0000634);(140.399963,0.00016905);(140.951433,0.00167638);(141.010145,0.00003724);(141.042013,0.00003807);(141.686807,0.00015799);(142.202652,0.00016067);(144.027584,0.00014699);(145.006215,0.00172033);(145.018656,0.00010812);(145.086748,0.00003378);(145.362741,0.00009996);(146.976165,0.0003072);(147.309629,0.0000678);(147.975053,0.00013276);(148.233243,0.00013168);(148.897204,0.00014336);(148.956765,0.00014886);(148.971729,0.59156966);(149.960843,0.00245639);(149.965563,0.00415461);(149.974941,0.0633589);(150.768475,0.00012071);(150.951149,0.03783682);(150.967326,0.11407051);(150.97294,0.02910548);(151.951254,0.00043069);(151.959074,0.00173107);(151.969933,0.02846359);(152.930501,0.00105078);(152.951446,0.22390412);(152.967986,0.03155002);(153.938265,0.00232237);(153.952305,0.00150611);(153.959217,0.1939052);(154.168691,0.00026774);(154.660785,0.00011887);(154.71679,0.00011422);(154.940245,0.00019611);(154.946808,0.03848062);(154.957627,0.00017819);(154.968487,0.02616244);(155.954636,0.03401548);(158.068897,0.00011);(159.502831,0.00013922);(161.147121,0.00014302);(161.180205,0.0001943);(161.37272,0.00003121);(161.894671,0.00017892);(161.923607,0.00014304);(162.931633,0.00003165);(162.950948,0.01021426);(163.038832,0.00202079);(163.291427,0.00012429);(163.319361,0.0002328);(163.601364,0.00014833);(163.942961,0.00005225);(163.951645,0.00013069);(163.989644,0.00011048);(164.208609,0.00003291);(164.951485,0.04084485);(165.412718,0.00011186);(165.914808,0.00004491);(165.938139,0.01779581);(166.009833,0.00015325);(166.781874,0.00016345);(166.939496,0.00005566);(166.946999,0.00407218);(166.967064,0.00144239);(166.982248,0.09606581);(167.953984,0.00455383);(167.975985,0.00642126);(167.984396,0.01217345);(168.646565,0.00026085);(168.961584,0.00929724);(168.983092,0.10815898);(169.980578,0.00142328);(169.986428,0.00007492);(170.386543,0.00017033);(170.96194,0.05009226);(170.97826,0.02040656);(171.469582,0.00010996);(171.65802,0.00011125);(172.957662,0.00463461);(172.965773,0.00004176);(172.979097,0.00109286);(177.93805,0.03621595);(177.946353,0.00040509);(178.464467,0.00008652);(178.940505,0.00305856);(178.978287,0.00315555);(179.022139,0.00010986);(179.933704,0.00178733);(180.162495,0.0001664);(180.666468,0.00017168);(180.961615,0.01618459);(180.997733,0.00132529);(181.963014,0.00023472);(182.962161,0.03779935);(182.998748,0.00014145);(183.713946,0.00016291);(183.948811,0.00660698);(183.959535,0.00030737);(184.248567,0.0001274);(184.298238,0.00003721);(184.853116,0.00008183);(184.957433,0.0042551);(185.881362,0.00016124);(185.94913,0.04589385);(185.964285,0.00902978);(186.935666,0.00033074);(186.946951,0.00017015);(187.901552,0.00003915);(187.944695,0.00590949);(188.988464,0.00034269);(191.223986,0.00004622);(192.961528,0.31204511);(193.017379,0.00010591);(193.96407,0.08041826);(194.721689,0.00010989);(194.962246,0.08934844);(195.948729,0.03308489);(195.95957,0.00701948);(196.949074,0.00071581);(196.959773,0.0184033);(197.015063,0.00318391);(197.911942,0.00009689);(197.948308,0.00446829);(198.284792,0.00003414);(199.948284,0.00009966);(208.546165,0.00004643);(209.060929,0.00005872);(209.494458,0.00007941);(210.972101,0.15093235);(211.97452,0.04606554);(212.346198,0.00013147);(212.769403,0.00004462);(212.934054,0.00008265);(212.956996,0.00066715);(212.97269,0.15045456);(213.946591,0.00016451);(213.970699,0.00803689);(214.969322,0.03210613);(214.989383,0.0011912);(215.025277,0.00007525);(215.800566,0.00028172);(215.811361,0.00259766);(215.820379,0.00117341);(215.833878,0.00505212);(219.885469,0.00008827);(221.559738,0.00004434);(224.033882,0.00006025);(224.987441,0.00153844);(226.986013,0.00235008);(227.936118,0.00010139);(228.982934,0.00007559);(230.015873,0.00015052);(230.357418,0.00011288);(230.983449,0.00056938);(232.073369,0.00021711);(232.816683,0.0001055);(232.982695,0.00039182);(232.999779,0.00031677);(235.639511,0.00004837);(236.326981,0.00003909);(238.808542,0.00013107);(238.844535,0.00014926);(239.179771,0.00016615);(244.888512,0.00007455);(245.065183,0.00015417);(245.679817,0.00013887);(248.161662,0.00021442);(251.955309,0.00006664);(252.67467,0.00014312);(254.63276,0.00008195);(254.773688,0.00011633);(255.095282,0.0000585);(256.61482,0.00016106);(257.255178,0.00015456);(257.284104,0.00004642);(259.16208,0.00008);(261.732942,0.0001353);(262.424829,0.00010059);(267.468234,0.00014183);(270.975765,0.0004863);(271.060125,0.0049721);(271.693153,0.00004059);(272.063536,0.00218017);(272.974512,0.00016541);(273.167221,0.00068432);(274.17997,0.00031828);(275.34661,0.00016215);(277.067347,0.00018065)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.020653,0.00012389);(50.025447,0.00010808);(50.319468,0.00007191);(50.369717,0.00007659);(50.516258,0.00024994);(50.877784,0.00018314);(50.905272,0.0003737);(51.185458,0.00024428);(51.73265,0.00009968);(51.748676,0.00014202);(52.447396,0.00029306);(52.463223,0.00042869);(52.631266,0.00037048);(52.662044,0.0001752);(53.015752,0.0002543);(53.294234,0.00045358);(53.35474,0.00013047);(53.367485,0.00029369);(53.369746,0.00024947);(53.495523,0.00052072);(53.647481,0.00015726);(53.775968,0.00027722);(53.896828,0.0001498);(54.135199,0.00019038);(54.298857,0.00023717);(54.4282,0.00013514);(54.51097,0.00042807);(55.038069,0.00014703);(55.164425,0.00051668);(55.575348,0.000191);(55.865623,0.00027006);(55.933242,0.00016368);(55.935114,0.06057718);(56.029903,0.00026441);(56.138035,0.00039472);(56.214983,0.00010481);(56.414771,0.00024597);(56.594149,0.00012969);(56.935581,0.00042335);(56.942951,0.00827876);(56.965527,0.00782679);(56.967244,0.00023086);(57.023628,0.00017984);(57.109971,0.00014293);(57.248792,0.000146);(57.415168,0.00023378);(57.661701,0.00018242);(57.703103,0.0001278);(57.935519,0.11563154);(57.958356,0.00043083);(58.359475,0.00013101);(58.416936,0.00015716);(58.573516,0.00050749);(58.759773,0.00014372);(58.90068,0.00019245);(58.94299,0.00013845);(59.06006,0.00023003);(59.215392,0.00027294);(59.307417,0.00013764);(59.324442,0.00006977);(59.510877,0.00009005);(59.93097,0.01607356);(60.059079,0.00024881);(60.140419,0.0003175);(60.612013,0.00017729);(61.011345,0.99185519);(62.010739,0.0165651);(62.014702,0.06011595);(62.019176,0.03224394);(62.198754,0.00026513);(62.287572,0.00008345);(62.449473,0.00025996);(62.676107,0.00011346);(62.876128,0.00015911);(63.007142,0.12648663);(63.026977,0.033946);(63.778222,0.00018155);(63.834875,0.00018857);(63.875131,0.00022211);(63.998368,0.00020228);(64.010482,0.00018048);(64.014925,0.00046703);(64.477128,0.00013664);(64.515558,0.00019502);(64.733961,0.00030972);(65.022781,0.00124359);(65.075899,0.00019667);(65.265444,0.000298);(65.563434,0.00015401);(65.65866,0.00007745);(65.667756,0.0000704);(65.904134,0.00020368);(65.999973,0.00042435);(66.004616,0.00029142);(66.104316,0.00021333);(66.302155,0.00038652);(66.374986,0.00011433);(66.379923,0.00018725);(66.701319,0.00008599);(66.813821,0.0002135);(66.823187,0.00011094);(67.055819,0.00008646);(67.119868,0.00020284);(67.265742,0.00029312);(67.278722,0.00045082);(68.036439,0.00021971);(68.975632,0.0002548);(69.21327,0.00008836);(69.457622,0.00043872);(69.489046,0.00015699);(69.517955,0.00019338);(69.972347,0.00018696);(70.625084,0.00012257);(70.958486,0.45598023);(71.112395,0.0002097);(71.215248,0.00017627);(71.30988,0.00038731);(71.929938,0.03172113);(71.952513,0.04103289);(71.958964,0.03604446);(71.961828,0.01070694);(72.40642,0.00020031);(72.937742,0.19609741);(72.939834,0.00198466);(72.956768,0.00077934);(72.958907,0.02168443);(73.224788,0.000261);(73.232573,0.00010796);(73.28074,0.00026244);(73.535598,0.00044629);(73.930312,0.00538075);(73.938183,0.00705131);(73.945618,0.00167542);(73.956708,0.00670222);(74.081512,0.00033337);(74.099449,0.00007323);(74.698428,0.00025887);(74.953501,0.00247683);(75.000884,0.0001801);(75.047949,0.00007625);(75.508048,0.00027843);(75.945977,0.11279401);(76.023237,0.00015679);(76.121601,0.00026382);(76.36611,0.00014774);(76.446775,0.0001241);(76.867142,0.00011429);(76.944073,0.00020979);(76.953489,0.00018811);(77.781353,0.00007073);(77.941421,0.01492784);(78.026765,0.0000883);(78.507341,0.00013537);(78.612417,0.0002649);(78.867354,0.00045995);(79.021803,0.01820772);(79.138974,0.00020993);(79.478245,0.00010886);(79.821319,0.00027581);(79.982544,0.00025537);(80.067393,0.00020185);(80.712198,0.00019913);(80.848247,0.00017547);(80.876315,0.00019873);(80.93256,0.00026508);(80.952905,0.00041778);(81.034054,0.00033295);(82.239067,0.0002032);(83.146218,0.00027058);(83.459322,0.00008012);(83.592763,0.00007925);(84.972236,0.00022887);(85.351949,0.00016356);(85.88398,0.00017531);(85.911527,0.00012809);(86.953298,0.01227677);(87.906964,0.03641372);(87.945947,0.00117039);(87.956597,0.00012878);(88.238414,0.00022561);(88.786322,0.000254);(88.797846,0.00027047);(88.907131,0.00028013);(88.914798,0.00777518);(88.96896,0.07036713);(89.022605,0.00017575);(89.902641,0.00013774);(89.940341,0.03325398);(89.962909,0.01008495);(89.969285,0.00133946);(90.045631,0.00028939);(90.378213,0.00022508);(90.512566,0.00028694);(90.948177,0.10409078);(90.969256,0.00020367);(91.008268,0.00020923);(91.153573,0.00007566);(91.301828,0.00011691);(91.940868,0.0001031);(91.948621,0.0030714);(92.189347,0.00018734);(92.274582,0.00025701);(92.636778,0.00026978);(92.863625,0.0001109);(93.167565,0.00019152);(93.807806,0.00006976);(93.956366,0.04317678);(95.002403,0.00023077);(95.616487,0.00039833);(95.853444,0.00020701);(95.945215,0.0003197);(95.951817,0.00230321);(96.259784,0.00022273);(98.806637,0.00012973);(98.975756,0.00509017);(99.302956,0.00030335);(99.544615,0.00046418);(99.802089,0.00018408);(100.39048,0.00019211);(101.067903,0.00019146);(102.1334,0.00028467);(102.915064,0.03566277);(102.930299,0.00999826);(102.948055,0.01468361);(103.396839,0.00026513);(103.924305,0.0371273);(103.949523,0.00018846);(103.977039,0.00042413);(104.910461,0.00197258);(104.926846,0.00034389);(104.930656,0.07100157);(104.963669,0.01963834);(105.440527,0.00024438);(105.917306,0.04691543);(105.943758,0.00017274);(105.947475,0.00047539);(105.956298,0.00547566);(105.964372,0.00039443);(106.071219,0.0001213);(106.442735,0.00025233);(106.917501,0.00044339);(106.925939,0.01190073);(106.979708,0.00076058);(107.049459,0.00010727);(107.912956,0.0009002);(107.950832,0.00598588);(108.375552,0.00024415);(108.493668,0.0019481);(108.958516,0.00354904);(109.395945,0.00019187);(110.622809,0.00046619);(111.044113,0.00012452);(111.767858,0.00019709);(112.135965,0.00008095);(113.698659,0.00009365);(114.568567,0.00016557);(114.913543,0.00026731);(114.947943,0.00363359);(115.004901,0.00076763);(115.912936,0.00024924);(116.005491,0.00050094);(116.811947,0.00014322);(116.840416,0.00041871);(116.909301,0.00905634);(116.98589,0.00024837);(117.033574,0.00011489);(117.917173,0.02366424);(117.956018,0.00312684);(118.299141,0.00020339);(118.326266,0.00013426);(118.92499,0.04138001);(118.947591,0.16522433);(118.974031,0.00007468);(119.57926,0.00041993);(119.745042,0.00014138);(119.912956,0.00095864);(119.917535,0.00131138);(119.925369,0.00016039);(120.18776,0.00047489);(120.920851,0.00111934);(120.925411,0.00757528);(120.940629,0.06309462);(120.958132,0.00014659);(121.20163,0.00020283);(121.522645,0.00015993);(121.672994,0.00051357);(121.745199,0.00059639);(121.748718,0.00069871);(121.934036,0.00055869);(121.940652,0.00045913);(122.936419,0.01064245);(122.940985,0.24146704);(122.973922,0.00012269);(123.927716,0.00118108);(123.938822,0.00090724);(123.94882,0.000852);(124.50219,0.00018612);(124.936439,0.04639256);(126.24027,0.0000962);(126.541799,0.0001049);(126.575303,0.00015085);(127.284032,0.0002916);(127.997914,0.00035295);(129.137483,0.0002006);(129.195128,0.0002394);(131.168401,0.00022233);(131.32143,0.000474);(131.925205,0.00008045);(131.961291,0.001886);(132.078545,0.00012118);(132.940686,0.00094826);(132.958182,0.36455394);(133.032962,0.00020262);(133.234284,0.00027759);(133.922528,0.00017198);(133.948322,0.05743657);(133.958494,0.01259236);(133.961854,0.01172158);(134.79962,0.00008271);(134.919696,0.0398946);(134.940785,0.0021145);(134.94872,0.00068953);(134.958703,0.07675419);(134.996474,0.00033758);(135.044076,0.00092271);(135.326976,0.00020422);(135.927491,0.0339165);(135.943739,0.00380668);(135.9489,0.01063886);(135.956315,0.00586284);(135.966399,0.05095417);(136.449534,0.00018018);(136.927529,0.00044176);(136.93536,0.010515);(136.957898,0.16333651);(137.011618,0.00334213);(137.023273,0.01340307);(137.646992,0.00007482);(137.927976,0.13611883);(137.944031,0.00060345);(137.961917,0.0019471);(138.125643,0.00010524);(138.925952,0.00023575);(138.935768,0.01741987);(138.95103,0.02182817);(139.770558,0.00009431);(139.923271,0.02326903);(140.534944,0.00019582);(140.749044,0.0001146);(140.946215,0.00017425);(140.951617,0.00499865);(141.431902,0.00020532);(143.723693,0.00030351);(144.035687,0.00040796);(145.371164,0.00017437);(146.499451,0.00022241);(146.973804,0.00273325);(147.443894,0.00009404);(147.653375,0.0002817);(147.927188,0.00140163);(148.936107,0.00028629);(148.971694,0.6527142);(149.961018,0.04478862);(149.97466,0.07504109);(150.169814,0.00057771);(150.951088,0.04439011);(150.96819,0.3966599);(151.054932,0.00008456);(151.95273,0.00057513);(151.958861,0.03452699);(151.969681,0.05059361);(152.93025,0.00834886);(152.951401,0.25450823);(152.968976,0.15945924);(153.938261,0.0057369);(153.959141,1.0);(154.099225,0.00015036);(154.946887,0.04881608);(154.957251,0.00245184);(154.963642,0.02053942);(154.968824,0.04402592);(155.077019,0.00024216);(155.954579,0.19984091);(156.236487,0.00025816);(156.651386,0.00006875);(156.674657,0.00020553);(156.946286,0.00669698);(156.971069,0.00026826);(158.445919,0.00031236);(160.408647,0.00010102);(163.022543,0.00023);(163.038462,0.00025329);(164.038477,0.00007712);(164.951571,0.00117073);(164.984229,0.00187414);(165.938061,0.03263845);(166.28996,0.00021982);(166.87917,0.00017297);(166.940644,0.00069033);(166.966703,0.00142631);(166.982247,0.10630519);(167.417225,0.00026419);(167.498886,0.00023354);(167.720333,0.00018931);(167.93374,0.00032889);(167.956123,0.00332681);(167.975141,0.01749484);(167.984006,0.01064965);(168.173576,0.00046122);(168.925222,0.00062937);(168.936227,0.00129223);(168.961581,0.00525423);(168.982994,0.0285909);(169.132114,0.00018753);(169.377569,0.00032459);(169.917618,0.00278972);(169.980444,0.00145251);(170.961865,0.0617248);(170.969433,0.00020135);(170.979281,0.0144495);(172.957418,0.00692997);(172.979032,0.00188098);(174.171774,0.00031605);(174.440873,0.00027693);(175.693082,0.00015276);(177.882716,0.00029178);(177.938064,0.06764977);(178.939951,0.00793989);(179.933654,0.00612775);(180.900369,0.00027703);(180.962097,0.00054224);(181.117213,0.00020013);(181.260028,0.0004828);(181.71695,0.00017031);(182.000158,0.00020185);(182.9446,0.00026365);(182.962111,0.00109337);(183.948681,0.00311252);(184.309924,0.00030111);(185.949005,0.25546191);(185.963459,0.00053931);(186.936213,0.00170371);(186.946864,0.0143649);(187.220501,0.0004235);(187.944466,0.04958699);(189.766065,0.00022665);(191.074791,0.00020606);(192.961658,0.02824666);(193.963958,0.00142873);(194.961273,0.00123938);(195.948615,0.06323838);(196.290818,0.0001055);(196.950383,0.00574232);(196.961505,0.00023351);(197.015196,0.0004466);(197.945802,0.00577916);(198.947155,0.00026989);(199.599953,0.00032128);(199.944288,0.00029185);(199.965049,0.00120387);(203.495617,0.00020877);(203.570764,0.000375);(206.704957,0.00019261);(207.202038,0.00029662);(207.229493,0.00029945);(210.972061,0.00732215);(211.97347,0.00029362);(212.030047,0.00009386);(212.972064,0.00249439);(213.962446,0.00077481);(214.989513,0.00019478);(215.300958,0.00013417);(216.326224,0.00022289);(219.769536,0.0017304);(219.780996,0.00080785);(219.792557,0.00027795);(219.814501,0.00219312);(219.821351,0.00233202);(220.718164,0.0002056);(227.417252,0.00025929);(229.11003,0.00007804);(230.360128,0.00018978);(231.220349,0.00022829);(231.444512,0.00013777);(232.925382,0.00019816);(238.687022,0.00018505);(239.551706,0.00007501);(243.76482,0.00009151);(246.615464,0.00027707);(252.310428,0.00022276);(253.933786,0.0001786);(256.908019,0.00023201);(260.793701,0.0003001);(267.31306,0.00047909);(267.862632,0.00024415);(271.059934,0.00029123);(272.063576,0.00024508);(274.179298,0.00023855);(274.251836,0.00050318);(275.091258,0.00025022)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(91.019,0.045);(134.037,0.01);(135.008,0.921);(135.042,1.0);(135.146,0.041);(135.18,0.012);(136.045,0.01);(161.024,0.016);(253.05,0.04);(271.061,0.876)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(91.019,0.098);(134.036,0.013);(135.008,0.256);(135.044,1.0);(135.147,0.035);(271.059,0.014)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(79.022,0.051);(97.995,0.022);(126.993,0.013);(137.012,0.014);(137.022,0.148);(144.985,0.01);(145.026,0.011);(163.038,0.217);(166.002,0.055);(194.984,0.016);(194.992,0.034);(195.003,0.011);(227.071,0.011);(253.019,0.027);(255.065,0.105);(258.051,0.01);(273.076,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(61.011,0.011);(62.017,0.012);(79.021,0.103);(79.026,0.014);(81.033,0.023);(90.482,0.018);(90.485,0.022);(93.034,0.018);(97.991,0.016);(97.996,0.094);(98.499,0.01);(105.979,0.017);(107.049,0.019);(111.044,0.012);(117.032,0.056);(119.484,0.02);(123.042,0.014);(126.992,0.019);(126.996,0.106);(134.978,0.01);(135.042,0.089);(137.023,1.0);(137.128,0.019);(139.039,0.02);(145.028,0.12);(148.994,0.01);(150.95,0.014);(150.998,0.031);(163.039,0.808);(163.15,0.015);(175.006,0.061);(181.065,0.035);(185.06,0.011);(194.988,0.053);(195.087,0.012);(199.07,0.014);(200.986,0.023);(209.059,0.035);(227.069,0.08);(237.053,0.039);(253.018,0.015);(255.059,0.03);(255.067,0.109);(258.042,0.012);(258.051,0.034);(273.076,0.213)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(65.003,0.018);(79.055,0.031);(89.039,0.024);(91.019,0.173);(106.042,0.011);(107.05,0.04);(117.033,0.022);(134.037,0.22);(135.045,1.0);(135.145,0.023);(135.179,0.018);(136.049,0.011)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.476,0.019);(53.036,0.013);(53.039,0.039);(53.043,0.031);(56.962,0.012);(56.965,0.026);(58.987,0.047);(58.989,0.105);(59.996,0.01);(61.008,0.013);(61.012,0.012);(63.022,0.012);(63.995,0.011);(63.999,0.02);(65.036,0.02);(65.04,0.033);(68.995,0.042);(68.998,0.063);(72.937,0.011);(72.988,0.012);(73.992,0.022);(77.038,0.047);(77.042,0.011);(79.018,0.017);(79.023,0.047);(79.054,0.038);(79.057,0.01);(81.032,0.022);(81.034,0.546);(81.039,0.014);(87.99,0.166);(89.039,0.374);(90.484,0.077);(91.055,0.014);(93.03,0.02);(93.034,0.051);(107.011,0.055);(107.043,0.025);(107.049,0.06);(109.027,0.095);(109.032,0.022);(116.974,0.016);(117.034,0.302);(118.924,0.016);(119.484,0.016);(123.043,0.012);(128.06,0.012);(130.978,0.016);(135.043,0.174);(135.049,0.02);(137.024,1.0);(137.118,0.01);(137.128,0.025);(141.068,0.015);(145.028,0.065);(152.06,0.038);(153.061,0.011);(153.068,0.03);(163.03,0.014);(163.039,0.054);(175.006,0.023);(181.059,0.025);(181.066,0.03);(200.983,0.02)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.246324297);(95.04968984,1.495830493);(97.06533991,0.6900992035);(109.0289544,1.598222846);(111.0446045,1.383329877);(119.0496898,0.1816463853);(121.0289544,0.2682292401);(123.0446045,0.1917886784);(133.0289544,5.107412541);(135.0446045,2.668152896);(137.023869,9.287588345);(137.0602545,3.527404851);(139.0395191,0.3626638391);(141.0551691,0.4232217771);(151.0395191,0.1894987383);(153.0551691,1.881180276);(161.023869,0.1603816684);(163.0395191,0.4246465295);(177.0187836,0.1039217934);(177.0551691,0.128854806);(179.0344337,0.3268149798);(187.0395191,0.1259485326);(189.0551691,0.1417615403);(227.0344337,0.0964488646);(229.0500838,0.2175340564);(231.0657338,0.4849328533);(241.0500838,0.3780171289);(243.0657338,0.5201045997);(255.0657338,11.99261803);(257.0449984,0.3332649015);(273.0762985,55.06215543)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.3877545104);(91.01838972,0.4024047754);(95.04968984,1.229962235);(97.06533991,0.4713262787);(109.0289544,1.643040815);(111.0446045,2.001201962);(119.0496898,0.3708825134);(121.0289544,10.56227787);(123.0446045,1.28263537);(133.0289544,1.425222318);(135.0446045,2.151476217);(137.023869,19.04763019);(137.0602545,4.280223);(153.0551691,0.6287516598);(161.023869,1.77580262);(163.0395191,5.455394047);(179.0344337,0.4997567206);(187.0395191,0.4558112393);(189.0551691,0.7298250697);(191.0708192,0.5058538595);(213.0551691,0.7014134375);(215.0708192,0.4866514484);(217.0864693,0.6921153492);(225.0551691,0.7917606159);(229.0500838,1.25862552);(231.0657338,2.103278341);(241.0500838,1.308555027);(243.0657338,4.672177128);(255.0657338,11.24115742);(257.0449984,0.3818877821);(273.0762985,21.05514466)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,1.330906648);(51.0234751,4.660451023);(53.03912516,1.476107071);(65.03912516,3.34801005);(67.01838972,0.8950030965);(69.03403978,1.245807487);(77.03912516,11.98735336);(79.01838972,1.750203494);(79.05477522,2.42530163);(81.03403978,1.446885929);(91.01838972,1.694730457);(92.99765427,0.8912006088);(93.03403978,1.685063784);(95.01330434,2.675624517);(95.04968984,2.828445497);(97.06533991,0.8090453105);(105.0340398,1.673834188);(107.0496898,0.8639711949);(109.0289544,5.760494524);(111.0446045,1.465652306);(119.0496898,3.694916416);(121.0289544,4.802031662);(123.0446045,3.451769866);(133.0289544,14.74361579);(135.0446045,2.960813798);(137.023869,13.3549197);(137.0602545,1.663865716);(153.0551691,0.8607247332);(161.023869,1.865121123);(231.0657338,0.845332748);(255.0657338,0.8427962726)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.1679150172);(53.00273965,0.0471327581);(55.01838972,0.0502047737);(91.01838972,0.0384580478);(107.0133043,0.0921877636);(109.0289544,3.348092434);(119.0133043,0.0745266556);(131.0133043,0.0745807227);(133.0289544,0.0553914333);(135.008219,2.064628947);(135.0446045,0.919763648);(137.023869,0.0891039344);(149.023869,0.0604062451);(151.0395191,0.6829297324);(161.023869,0.5833655625);(163.0395191,0.5302722189);(203.0344337,0.0403877996);(211.0395191,0.088850142);(213.0551691,0.206681538);(215.0344337,0.05330074);(215.0708192,0.0645177104);(217.0500838,0.0577751057);(227.0344337,0.1469968777);(229.0500838,0.6647364626);(239.0344337,0.1007049286);(241.0500838,0.4312401447);(243.0293483,0.0404966504);(245.0449984,0.1726811733);(253.0500838,4.815671724);(255.0293483,0.2608991652);(271.0606485,83.97609994)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,1.917533768);(41.00273965,0.5786960329);(55.01838972,0.4543922736);(93.03403978,0.3126277827);(107.0133043,0.30233649);(109.0289544,4.937992224);(119.0133043,2.188344503);(121.0289544,1.190424986);(135.008219,9.782145222);(135.0446045,1.766328128);(137.023869,0.5035316739);(151.0395191,0.3395660208);(161.023869,2.27574925);(163.0395191,1.609820258);(175.0395191,0.4053472932);(203.0344337,0.241630171);(211.0395191,0.894900443);(213.0551691,1.441499286);(215.0708192,0.5149547608);(217.0500838,0.4532095738);(225.0187836,0.4305073732);(227.0344337,2.327584469);(229.0500838,5.233326995);(239.0344337,1.130474759);(241.0136983,0.2527268971);(241.0500838,0.970884975);(243.0293483,0.2594596263);(245.0449984,0.2880371431);(253.0500838,5.437499942);(255.0293483,1.818132154);(271.0606485,49.74033553)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.816820096);(49.00782503,2.231546411);(51.0234751,1.121157503);(53.00273965,0.9004276992);(63.0234751,1.632663513);(65.00273965,1.611208732);(67.01838972,3.824570639);(77.00273965,1.286081071);(77.03912516,1.942993098);(91.01838972,3.749801274);(92.99765427,1.803277485);(93.03403978,6.264927493);(95.04968984,1.582604415);(105.0340398,1.454569898);(107.0133043,2.571106043);(109.0289544,11.60777175);(117.0340398,1.879578215);(119.0133043,9.427554449);(121.0289544,1.723205853);(133.0289544,3.614310394);(135.008219,9.117587252);(135.0446045,6.88274923);(151.0395191,1.366848824);(161.023869,3.093627154);(203.0344337,0.9758446537);(227.0344337,1.645218652);(229.0500838,4.786264309);(239.0344337,1.197821376);(241.0500838,2.45237796);(253.0500838,4.833204014);(255.0293483,1.602280548)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(273.07574,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(137.02332,100.0);(147.04405,52.0);(273.07574,75.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(137.02332,100.0);(137.0597,27.0);(147.04405,12.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(271.06119,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(135.00876,84.0);(271.06119,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(135.00876,16.0);(135.04514,100.0);(175.04006,20.0)

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

Back

Showing entry for Butin