precursor

Showing entry for Luteolin 7-O-diglucuronide

Identification

PhytoHub ID
PHUB000895
Name
Luteolin 7-O-diglucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
638.487
Monoisotopic Mass
638.111913997
Chemical Formula
C27H26O18
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PEFNSGRTCBGNAN-QNDFHXLGSA-N
InChI Identifier
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.26e+00 g/l
LogS (ALOGPS)
-2.18
LogP (ALOGPS)
0.47
Hydrogen Acceptors
17
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
299.65999999999997
Refractivity
139.20520000000002
Polarizability
57.57982848854232
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7322216407176225
pKa (strongest acidic)
2.9960583712956907
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-TOFPositivelowView Spectrum(287.055,1.0);(288.059,0.11111111);(289.062,0.01501502);(449.105,0.01301301);(450.111,0.003003)
LC-MS/MSLC-ESI-TOFNegativemediumView Spectrum(285.04,1.0);(286.044,0.15915916);(287.047,0.02602603);(412.83,0.07007007)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(66.98415,0.00600601);(67.0191,0.01801802);(68.02261,0.00900901);(68.98222,0.01101101);(68.99567,0.01201201);(81.03083,0.00700701);(85.02869,0.01001001);(89.03667,0.01501502);(107.04995,0.00500501);(107.05616,0.00800801);(109.03337,0.01401401);(111.00077,0.01501502);(111.04581,0.00500501);(115.05302,0.01701702);(117.01908,0.00500501);(117.03215,0.04404404);(123.9976,0.01001001);(128.0584,0.01001001);(130.07863,0.00500501);(135.00697,0.00800801);(135.04535,0.11211211);(136.04581,0.01701702);(137.00862,0.01701702);(137.0219,0.02402402);(137.03276,0.01001001);(139.05223,0.00900901);(151.03888,0.00500501);(153.01791,0.45745746);(154.00862,0.00600601);(154.6743,0.00500501);(155.02826,0.00500501);(161.0238,0.03103103);(167.04492,0.01201201);(169.05841,0.00700701);(170.03188,0.00900901);(177.0549,0.00700701);(179.03723,0.01501502);(182.77441,0.00700701);(185.00966,0.00500501);(185.06653,0.02002002);(196.33646,0.00800801);(197.06065,0.00700701);(202.048,0.00500501);(203.03526,0.00600601);(213.04684,0.00600601);(213.05566,0.00700701);(213.06918,0.00700701);(213.33116,0.01001001);(218.06276,0.00500501);(219.03328,0.00500501);(219.05757,0.00800801);(222.11787,0.00500501);(222.35585,0.00900901);(230.0551,0.00800801);(231.0563,0.01401401);(231.07249,0.01401401);(240.04477,0.00600601);(241.03947,0.01301301);(241.04906,0.05305305);(241.07144,0.00800801);(243.44438,0.00800801);(245.04846,0.01401401);(245.06427,0.00500501);(257.03159,0.00600601);(257.33014,0.00500501);(258.04996,0.00500501);(258.06052,0.00700701);(259.06522,0.00900901);(269.02087,0.00500501);(269.05789,0.00800801);(286.75308,0.00600601);(287.00739,0.00600601);(287.05518,1.0);(287.11761,0.01001001);(288.03116,0.01001001);(288.05859,0.18118118);(288.07587,0.00800801);(289.05942,0.03003003);(289.07239,0.00900901);(433.51962,0.01201201)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(67.0186,0.03303303);(68.99851,0.01401401);(79.01631,0.00600601);(79.05606,0.00800801);(84.45963,0.00600601);(86.79233,0.00700701);(88.48656,0.00600601);(89.03304,0.00700701);(89.04144,0.01801802);(93.03105,0.00600601);(101.11148,0.01201201);(107.04665,0.00600601);(107.05428,0.00700701);(111.0015,0.00700701);(111.00871,0.02502503);(111.04754,0.00600601);(115.0543,0.00900901);(117.03422,0.04804805);(118.03923,0.00700701);(125.02256,0.01101101);(131.04633,0.01101101);(133.03337,0.00800801);(133.06581,0.00600601);(135.02251,0.01301301);(135.04176,0.13913914);(135.64432,0.00600601);(136.04588,0.00500501);(136.98158,0.00700701);(137.02396,0.05905906);(138.02597,0.00700701);(152.99785,0.01601602);(153.01355,0.17517518);(153.02235,0.20920921);(153.03497,0.01201201);(154.0208,0.03703704);(154.03262,0.00800801);(158.01883,0.00700701);(159.24313,0.00900901);(161.01178,0.00800801);(161.02744,0.06506507);(163.02312,0.00800801);(171.04552,0.00700701);(177.01753,0.00700701);(178.05923,0.00600601);(179.02835,0.00700701);(183.04956,0.00800801);(185.04958,0.01301301);(185.06248,0.02002002);(191.06139,0.00700701);(195.05463,0.00700701);(199.77913,0.00700701);(203.03868,0.00600601);(203.07242,0.00700701);(204.03323,0.00600601);(204.05363,0.00500501);(213.04893,0.02502503);(213.06273,0.00600601);(214.0587,0.01201201);(223.04872,0.01001001);(227.03186,0.01701702);(229.05412,0.00800801);(231.06723,0.00500501);(232.0661,0.00600601);(241.02841,0.00700701);(241.04333,0.04504505);(241.05214,0.03003003);(241.06589,0.02902903);(242.0546,0.00900901);(242.06805,0.00800801);(243.05249,0.01301301);(246.04002,0.00600601);(253.10133,0.00800801);(258.05441,0.02302302);(269.04755,0.02402402);(270.04855,0.00700701);(271.0444,0.00600601);(274.04086,0.01201201);(286.04935,0.00500501);(286.06332,0.00700701);(287.00745,0.01701702);(287.02972,0.01701702);(287.05627,1.0);(287.08719,0.00800801);(288.0636,0.17017017);(289.05777,0.00900901);(289.0723,0.01901902);(289.09644,0.01001001);(291.4314,0.00700701);(449.11365,0.01601602)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(54.10856,0.00500501);(64.69094,0.01201201);(67.01851,0.02202202);(68.14404,0.00600601);(68.99776,0.01101101);(107.06041,0.00600601);(109.02804,0.01301301);(111.00773,0.02002002);(111.04115,0.00800801);(112.00649,0.01401401);(117.0335,0.01601602);(125.02269,0.00800801);(125.02937,0.00500501);(128.00357,0.00600601);(135.02628,0.01201201);(135.04271,0.14314314);(135.05196,0.02302302);(135.06177,0.01701702);(136.05176,0.01401401);(137.01234,0.00600601);(137.0249,0.01401401);(137.0312,0.00800801);(137.04684,0.00500501);(138.68929,0.00500501);(139.05914,0.00500501);(144.32521,0.00700701);(147.03925,0.02602603);(149.0271,0.00800801);(152.99298,0.00500501);(153.01772,0.45145145);(153.15013,0.00600601);(154.0191,0.00600601);(155.04041,0.00600601);(155.04893,0.00800801);(157.05536,0.01001001);(159.30193,0.01101101);(161.02209,0.02802803);(161.02875,0.03003003);(161.05989,0.00500501);(167.04797,0.01201201);(171.0437,0.00500501);(179.03798,0.01501502);(183.6422,0.00600601);(185.05559,0.01601602);(185.07245,0.00700701);(186.0517,0.00500501);(189.04753,0.00700701);(190.0697,0.00800801);(195.04868,0.00700701);(196.86909,0.00700701);(199.03964,0.00700701);(201.05302,0.01001001);(202.04361,0.00600601);(202.92775,0.00700701);(203.04756,0.01401401);(213.04807,0.01701702);(213.06161,0.00500501);(213.09004,0.00900901);(219.06625,0.01701702);(223.04298,0.00700701);(227.04248,0.00700701);(229.04909,0.01001001);(240.04001,0.00600601);(241.05051,0.04304304);(242.07318,0.00600601);(243.0383,0.00500501);(244.03299,0.01801802);(245.03683,0.01501502);(246.06865,0.00500501);(258.0546,0.01301301);(269.03653,0.00500501);(270.0383,0.00800801);(270.05844,0.00900901);(286.05884,0.00500501);(286.97424,0.00600601);(287.01898,0.00900901);(287.05539,1.0);(287.20969,0.01001001);(288.05606,0.11711712);(288.07117,0.02602603);(288.10532,0.00600601);(289.0556,0.02102102);(289.06921,0.01901902)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(149.02422,0.00600601);(150.36606,0.00500501);(151.00017,0.00900901);(151.00845,0.00500501);(175.03746,0.00600601);(184.05121,0.00600601);(217.05493,0.00800801);(255.02631,0.01101101);(256.03424,0.00900901);(269.04712,0.00500501);(283.02557,0.00500501);(284.03159,0.44844845);(285.03818,1.0);(286.04349,0.16916917);(287.04596,0.02502503);(297.04092,0.00900901);(327.04501,0.01001001);(399.06601,0.00600601);(447.0769,0.00700701);(447.1069,0.01501502)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(283.02271,0.00600601);(285.03793,0.05905906);(286.03867,0.01501502);(446.07986,0.00800801);(447.09061,1.0);(447.12775,0.00600601)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.01517,0.01301301);(287.05466,1.0);(288.05829,0.18118118);(289.05698,0.02202202)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.01738,0.01001001);(286.03632,0.00500501);(286.99823,0.00700701);(287.05524,1.0);(288.03506,0.00900901);(288.05795,0.15715716);(289.05984,0.03003003);(449.10553,0.15215215);(449.1434,0.00500501)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.0175,0.02702703);(286.05179,0.00600601);(287.02451,0.02702703);(287.05539,1.0);(288.03088,0.01001001);(288.05759,0.14914915);(289.05975,0.01001001);(289.07071,0.00800801);(449.10837,0.20820821)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.01666,0.03103103);(241.05579,0.00600601);(286.04837,0.00500501);(287.01855,0.01101101);(287.05585,1.0);(288.06055,0.16216216);(289.06107,0.02302302);(289.07834,0.01501502);(290.06345,0.00500501);(449.10846,0.26926927)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.02271,0.01201201);(287.05554,0.43043043);(288.02744,0.00600601);(288.05457,0.05105105);(288.06653,0.01801802);(289.06641,0.01101101);(449.04105,0.02102102);(449.06818,0.01501502);(449.10791,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(286.04605,0.00700701);(287.02499,0.01601602);(287.05417,0.32332332);(288.06058,0.05905906);(289.05753,0.00900901);(449.04465,0.01001001);(449.10721,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(286.04233,0.00600601);(287.03278,0.01301301);(287.05679,0.30830831);(288.05399,0.03803804);(288.06705,0.03003003);(289.06552,0.00600601);(448.99411,0.00800801);(449.03802,0.00500501);(449.06458,0.02302302);(449.10834,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(62.28825,0.01501502);(63.02452,0.14614615);(64.0246,0.01601602);(65.00284,0.01901902);(79.02671,0.02802803);(83.00738,0.01501502);(84.77352,0.01501502);(94.0087,0.02002002);(106.00085,0.02002002);(107.01273,0.33633634);(108.01736,0.02402402);(108.02639,0.02502503);(109.03251,0.02602603);(115.05624,0.01501502);(121.02776,0.02602603);(122.01282,0.01801802);(123.00605,0.03103103);(131.00179,0.02302302);(131.0098,0.02602603);(132.02309,0.01501502);(133.02113,0.06606607);(133.02928,0.26826827);(134.02428,0.04504505);(134.03696,0.01501502);(134.04369,0.02402402);(135.04387,0.02102102);(136.01434,0.01601602);(136.04062,0.03603604);(141.03096,0.02702703);(144.02039,0.01701702);(145.04071,0.02002002);(145.06339,0.02102102);(145.89905,0.01501502);(148.0145,0.08908909);(149.02319,0.02302302);(149.03098,0.02602603);(149.06261,0.01901902);(149.99263,0.04204204);(149.9995,0.01801802);(150.02678,0.02102102);(150.99368,0.08408408);(151.00493,0.17917918);(152.01047,0.02202202);(155.05371,0.05705706);(159.03622,0.03103103);(159.04608,0.02102102);(161.0231,0.02102102);(169.06642,0.02702703);(170.04482,0.02902903);(171.04611,0.08308308);(172.05295,0.03903904);(174.03171,0.06606607);(175.03224,0.03403403);(175.03893,0.04504505);(175.04935,0.01901902);(177.0094,0.01801802);(177.01891,0.02602603);(179.05302,0.02402402);(181.02104,0.02302302);(183.04152,0.12412412);(183.0549,0.03703704);(184.05434,0.04504505);(185.03084,0.02102102);(185.05627,0.02402402);(185.06314,0.01901902);(187.03726,0.05505506);(187.048,0.01801802);(188.0435,0.02102102);(189.05168,0.02102102);(194.30544,0.01701702);(195.04231,0.03903904);(196.04614,0.03003003);(197.02701,0.01701702);(198.03191,0.03403403);(199.03773,0.13013013);(199.21571,0.02302302);(200.04749,0.06906907);(201.05748,0.04504505);(203.03185,0.02402402);(210.02039,0.02402402);(210.02945,0.01901902);(211.02727,0.01801802);(211.04086,0.07207207);(211.05185,0.02102102);(212.04175,0.02302302);(212.05045,0.02502503);(213.05505,0.04504505);(214.01999,0.02502503);(215.02797,0.01801802);(216.02869,0.02802803);(217.05185,0.02502503);(217.866,0.01801802);(218.0491,0.01501502);(227.02829,0.21521522);(227.04012,0.03903904);(228.03384,0.07007007);(228.35861,0.02102102);(238.88643,0.02302302);(239.03514,0.03703704);(240.033,0.03003003);(240.04178,0.07407407);(241.04134,0.02502503);(242.01192,0.02902903);(255.01451,0.03703704);(255.03181,0.19319319);(256.02142,0.02102102);(256.03885,0.18018018);(256.05753,0.03903904);(257.04471,0.04004004);(259.04868,0.01701702);(268.02667,0.02702703);(283.01788,0.0950951);(283.035,0.02402402);(284.03268,1.0);(284.06003,0.01501502);(285.02429,0.05505506);(285.04245,0.23923924);(286.02509,0.01801802);(286.0484,0.04404404);(297.04831,0.01801802);(385.10593,0.02402402)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(107.01931,0.00600601);(109.03082,0.00600601);(134.03165,0.00500501);(136.01732,0.00700701);(151.00305,0.01201201);(167.04939,0.00700701);(198.03235,0.00600601);(199.03572,0.00900901);(211.03413,0.00900901);(213.05402,0.01001001);(217.05219,0.02202202);(224.04788,0.00600601);(227.03319,0.00700701);(243.02635,0.00600601);(255.03316,0.00800801);(256.03677,0.01501502);(257.03339,0.00700701);(267.0249,0.00600601);(283.03409,0.01101101);(284.02988,0.35835836);(285.03772,1.0);(286.04102,0.13513514);(287.04135,0.02702703);(297.02335,0.00700701);(299.05402,0.01101101);(327.0466,0.00700701);(446.09424,0.00800801);(447.09213,0.74674675)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(63.32976,0.01801802);(80.02447,0.02102102);(82.24894,0.02902903);(83.01175,0.08408408);(94.00512,0.06106106);(105.03099,0.01501502);(107.00992,0.08208208);(107.01458,0.16816817);(109.03312,0.04004004);(110.03232,0.01601602);(115.01357,0.01501502);(119.01797,0.02702703);(121.02659,0.02002002);(121.03152,0.01501502);(122.00034,0.02702703);(123.04769,0.01701702);(126.05112,0.01901902);(131.61879,0.01601602);(133.02966,0.34134134);(134.03494,0.13713714);(143.0453,0.01701702);(145.03818,0.02102102);(145.06541,0.02702703);(146.04272,0.02202202);(148.01628,0.02202202);(149.01694,0.01701702);(149.02673,0.06506507);(149.99538,0.07907908);(150.02214,0.02402402);(150.02902,0.01901902);(151.00293,0.37737738);(152.01265,0.02002002);(154.04988,0.02302302);(157.06613,0.03603604);(159.0403,0.08808809);(160.01495,0.02202202);(160.0511,0.01801802);(163.00589,0.05405405);(167.05176,0.02802803);(168.0497,0.01701702);(171.04292,0.04004004);(172.0517,0.03103103);(174.02608,0.03703704);(175.03474,0.06306306);(175.04521,0.03903904);(176.04396,0.02702703);(176.05031,0.02902903);(177.01068,0.03903904);(177.0295,0.01901902);(182.03641,0.02702703);(183.04575,0.13413413);(184.04977,0.05805806);(185.0307,0.03303303);(186.02356,0.01901902);(186.03314,0.01701702);(187.03885,0.02202202);(188.05157,0.03203203);(189.05025,0.02802803);(191.72223,0.02002002);(193.03105,0.02502503);(195.0466,0.06306306);(196.05029,0.01901902);(197.06079,0.02702703);(199.03166,0.04104104);(199.03925,0.05005005);(199.05197,0.02102102);(200.04973,0.0950951);(201.00726,0.02002002);(201.02103,0.01501502);(210.02292,0.01801802);(211.03339,0.06906907);(211.0433,0.18118118);(212.04292,0.04104104);(212.2251,0.01701702);(214.06528,0.03603604);(215.03207,0.01701702);(216.03938,0.02002002);(217.04674,0.06806807);(226.02286,0.01901902);(226.05048,0.01701702);(227.02374,0.04604605);(227.03563,0.20820821);(227.04834,0.04904905);(228.03351,0.04104104);(228.04547,0.03503504);(229.05101,0.02102102);(237.02066,0.01801802);(239.03442,0.12412412);(239.0481,0.03403403);(240.04796,0.02102102);(241.05867,0.02402402);(243.02211,0.02302302);(250.02271,0.01901902);(254.02321,0.01501502);(255.00186,0.01501502);(255.03224,0.12012012);(256.02121,0.06006006);(256.03711,0.13713714);(257.056,0.01701702);(266.02441,0.01801802);(266.86066,0.01601602);(267.02753,0.01601602);(283.00818,0.02002002);(283.02612,0.0950951);(284.03232,1.0);(285.03275,0.38438438);(286.0416,0.1021021)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.02213,0.00700701);(141.18042,0.00500501);(149.02586,0.00500501);(151.00073,0.03803804);(175.02776,0.00500501);(211.04034,0.01801802);(212.05298,0.00600601);(217.04942,0.02002002);(226.01909,0.00600601);(240.0312,0.00600601);(242.06555,0.00700701);(255.02457,0.02602603);(256.03427,0.02002002);(257.03345,0.00500501);(267.04028,0.00600601);(269.03525,0.00500501);(283.02435,0.03603604);(284.03265,0.42942943);(284.05865,0.00600601);(285.03888,0.86786787);(286.04428,0.21421421);(287.03864,0.01201201);(288.05569,0.00500501);(294.69955,0.00600601);(298.03455,0.00600601);(327.06406,0.01001001);(328.03809,0.00500501);(339.25153,0.00700701);(447.09167,1.0);(447.15982,0.00700701)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(283.02982,0.00800801);(285.04108,0.10710711);(286.04648,0.00700701);(447.09372,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(63.0237,0.01601602);(83.0104,0.06306306);(83.01608,0.02102102);(92.47773,0.02102102);(105.03421,0.01501502);(107.0125,0.46746747);(117.0317,0.01501502);(120.05216,0.03503504);(121.02086,0.01701702);(121.03222,0.05305305);(121.99759,0.03103103);(129.0387,0.02902903);(132.02032,0.05005005);(132.02673,0.02002002);(133.02635,0.47647648);(133.04478,0.02602603);(134.03581,0.21621622);(134.04567,0.01501502);(135.04298,0.01501502);(136.01175,0.01601602);(137.04088,0.02102102);(139.05525,0.02002002);(143.04723,0.01801802);(145.03003,0.03903904);(145.04008,0.03803804);(145.05806,0.02102102);(145.06602,0.01901902);(147.00859,0.03903904);(148.00888,0.02102102);(149.02023,0.01901902);(149.02905,0.03403403);(149.04013,0.02802803);(149.05734,0.01901902);(149.99576,0.02602603);(151.00365,0.38538539);(152.00121,0.02102102);(160.01462,0.02202202);(161.02408,0.02602603);(163.00351,0.02002002);(167.05124,0.02702703);(169.02554,0.01701702);(171.04524,0.01801802);(172.04292,0.01601602);(172.04959,0.02202202);(173.02315,0.01501502);(173.06039,0.01701702);(174.02263,0.03903904);(174.99469,0.01601602);(175.02802,0.02102102);(175.04077,0.03803804);(176.01445,0.02302302);(177.02165,0.02402402);(183.04755,0.18718719);(184.05023,0.01501502);(185.02553,0.02102102);(185.05928,0.04204204);(186.0239,0.01701702);(186.06232,0.03303303);(187.04366,0.1041041);(188.04677,0.07507508);(188.0547,0.02302302);(189.01761,0.02102102);(190.41168,0.02702703);(195.04121,0.06806807);(197.06548,0.02102102);(198.02887,0.01901902);(198.03847,0.02602603);(199.02716,0.01901902);(199.03767,0.08108108);(199.04726,0.03403403);(200.04018,0.01901902);(200.05171,0.09109109);(201.01804,0.01901902);(211.03174,0.04704705);(211.04189,0.12612613);(212.0407,0.03903904);(212.05235,0.03103103);(213.04715,0.03203203);(214.02744,0.03903904);(215.03302,0.04204204);(217.04768,0.02602603);(217.05377,0.06306306);(218.05484,0.01501502);(222.03444,0.02102102);(226.03189,0.01701702);(226.0448,0.01701702);(227.02824,0.12512513);(227.03604,0.23823824);(228.03819,0.03803804);(228.04712,0.04504505);(239.03506,0.05005005);(240.03064,0.03803804);(243.02338,0.05005005);(243.21652,0.01601602);(254.91304,0.02102102);(255.02119,0.09209209);(255.03279,0.1011011);(256.03699,0.32732733);(257.03247,0.03403403);(258.03488,0.02002002);(283.02023,0.06906907);(284.03055,1.0);(284.88971,0.02002002);(285.03824,0.3973974);(285.21564,0.01501502);(286.03543,0.02002002);(286.04648,0.01801802);(287.03452,0.04404404);(287.04614,0.02102102);(445.44009,0.02402402)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(58.00336,0.00500501);(133.02556,0.00600601);(134.03822,0.00800801);(151.0036,0.01701702);(175.03882,0.00800801);(217.04813,0.00900901);(243.02837,0.01301301);(243.03786,0.00500501);(255.02856,0.01101101);(256.03787,0.02402402);(257.04688,0.00700701);(284.03125,0.47747748);(285.03857,1.0);(286.04227,0.2012012);(287.0473,0.03403403);(298.04401,0.00700701)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(107.00952,0.00500501);(111.03399,0.00600601);(134.03325,0.00700701);(147.04784,0.00900901);(152.00568,0.00800801);(212.04555,0.00600601);(217.05586,0.00800801);(223.03552,0.01501502);(231.07327,0.00800801);(241.04761,0.00900901);(255.0275,0.01301301);(256.02945,0.00700701);(256.0451,0.00900901);(266.02338,0.00600601);(283.02768,0.01701702);(284.03278,0.33133133);(285.03857,1.0);(286.04199,0.13213213);(287.047,0.02502503);(327.06406,0.00700701);(437.55753,0.00700701);(447.09213,0.83683684);(447.19778,0.00800801)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(285.03967,0.07007007);(286.03479,0.01401401);(446.08862,0.00600601);(447.09256,1.0)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(107.0145,0.05205205);(133.03,0.06806807);(151.0047,0.07207207);(199.0414,0.03003003);(227.0359,0.03903904);(256.0395,0.06006006);(284.0346,0.65565566);(285.0419,1.0);(447.0928,0.82082082)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.0293,0.00600601);(195.05045,0.00600601);(255.02847,0.01801802);(256.0314,0.01601602);(284.03204,0.52452452);(285.03842,1.0);(286.03952,0.1951952);(287.04483,0.03703704);(327.05325,0.00500501);(328.04996,0.00500501);(447.07553,0.00500501)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(286.03656,0.00600601);(287.01288,0.01101101);(287.05444,1.0);(288.05878,0.17117117);(289.05573,0.03203203);(289.07181,0.01401401)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(135.0454,0.03203203);(153.0203,0.0950951);(287.0561,1.0);(449.1084,0.08608609)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.01274,0.00700701);(258.0441,0.00800801);(287.00867,0.02002002);(287.02307,0.02502503);(287.05579,1.0);(288.05759,0.21321321);(289.06577,0.01801802)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(239.7738,0.01001001);(284.0295,0.02802803);(285.0398,0.07107107);(447.0924,1.0)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(103.6185,0.01801802);(107.0128,0.01201201);(116.1986,0.01601602);(119.034,0.00800801);(133.031,0.01501502);(147.5337,0.00900901);(149.991,0.01701702);(151.0033,0.05405405);(151.0322,0.01001001);(172.9781,0.00800801);(175.036,0.00800801);(175.0557,0.00800801);(194.7266,0.01501502);(196.0549,0.00800801);(198.6422,0.00800801);(199.042,0.01801802);(201.0433,0.01201201);(203.6675,0.00700701);(203.8725,0.01101101);(216.0327,0.00800801);(227.0343,0.02302302);(255.0271,0.01101101);(255.0448,0.00800801);(256.0378,0.03503504);(283.0259,0.00900901);(284.0308,0.77977978);(284.0722,0.02802803);(284.0894,0.01701702);(284.1076,0.01101101);(284.1888,0.00900901);(284.9496,0.00900901);(285.0393,1.0);(285.0858,0.03303303);(285.1023,0.01601602);(285.1245,0.02702703);(285.1981,0.01801802);(285.3126,0.01101101);(285.3738,0.00900901);(285.4334,0.00800801);(285.6585,0.01001001);(286.2645,0.01201201);(286.7346,0.00700701);(297.0404,0.02502503);(330.9191,0.01001001);(357.8011,0.01301301);(360.4881,0.03403403)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.0541,1.0);(287.106,0.05105105);(449.0965,0.1021021);(449.1197,0.1021021)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(106.1401,0.00600601);(112.2768,0.00900901);(127.2041,0.01401401);(133.0273,0.00700701);(133.0371,0.01401401);(170.6014,0.00900901);(176.8272,0.00600601);(209.1888,0.00700701);(227.0387,0.00700701);(244.0797,0.00800801);(255.03,0.01401401);(265.0236,0.01001001);(273.52,0.00700701);(283.0214,0.01901902);(284.0292,0.12312312);(285.0396,0.75575576);(285.0983,0.04104104);(285.1493,0.00700701);(285.2022,0.01101101);(285.4314,0.00800801);(285.6132,0.00700701);(285.7664,0.00800801);(285.7956,0.00900901);(285.9215,0.00800801);(285.9491,0.01001001);(287.276,0.00800801);(296.0387,0.01501502);(327.0523,0.02302302);(427.9876,0.01601602);(430.115,0.00600601);(430.6091,0.01301301);(446.0899,0.01301301);(447.0905,1.0)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(135.045,0.032);(153.02,0.095);(287.056,1.0);(449.108,0.086)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(107.014,0.052);(133.03,0.068);(151.005,0.073);(199.041,0.03);(227.036,0.039);(256.039,0.06);(284.035,0.656);(285.042,1.0);(447.093,0.821)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.352522,0.00004935);(50.626604,0.00005738);(51.15797,0.00003756);(51.194647,0.00006834);(52.866567,0.00004126);(53.04469,0.00007096);(53.202644,0.00006972);(53.346055,0.00004967);(53.444302,0.00002863);(53.589553,0.00005142);(54.544032,0.00006656);(54.774453,0.00004738);(54.912276,0.00004277);(56.447702,0.00004514);(56.483248,0.00004786);(56.638052,0.00006213);(56.883974,0.00004088);(57.485129,0.0000449);(58.11091,0.00003254);(58.820176,0.00005181);(59.01243,0.0052696);(59.390064,0.00003425);(59.711334,0.00004672);(59.745514,0.00004174);(60.414534,0.00006582);(60.914567,0.00004675);(61.17625,0.00004152);(61.240487,0.00005603);(61.986958,0.00498);(62.654603,0.00006199);(63.538731,0.00004374);(63.87922,0.00003885);(63.961008,0.00161008);(64.152846,0.00003249);(64.814483,0.00004496);(64.820586,0.000069);(65.157607,0.00004576);(65.165031,0.00005542);(65.521124,0.00006512);(65.630138,0.00005198);(65.953867,0.00004806);(65.971413,0.00005069);(66.103542,0.00005484);(66.44544,0.00003531);(66.609809,0.0000626);(67.177916,0.00004453);(67.580794,0.00003165);(67.758285,0.00005333);(68.630975,0.00004547);(69.528811,0.00006589);(70.055645,0.00003946);(70.387768,0.00005773);(71.128997,0.00011536);(71.133494,0.0005469);(71.233237,0.00003983);(71.38497,0.00011619);(71.720242,0.0000649);(71.828597,0.00005287);(72.138893,0.00006551);(72.636141,0.00004783);(72.996522,0.00005669);(73.027938,0.00003648);(73.265765,0.0000528);(73.930163,0.00006628);(75.165998,0.00003576);(75.815968,0.00004428);(76.190624,0.00004506);(76.240293,0.00008432);(77.281402,0.000088);(78.494272,0.00006185);(78.661839,0.00006091);(78.784878,0.00007009);(78.957626,0.00021802);(78.984511,0.00576227);(79.631282,0.00003956);(79.84207,0.00004826);(79.845534,0.00003495);(79.955935,0.00034079);(80.671531,0.00007047);(80.705127,0.00004765);(80.963766,0.00015735);(82.785753,0.00006149);(83.048886,0.000453);(84.092297,0.00003368);(85.214205,0.00006548);(85.719162,0.00007665);(86.400975,0.00004637);(86.537913,0.0000395);(86.711086,0.00004841);(87.090265,0.00003326);(87.251871,0.0000637);(88.45767,0.00005646);(88.500899,0.00003484);(88.898759,0.00003678);(89.022999,0.0004004);(89.031538,0.00006714);(89.553071,0.00004979);(89.9278,0.00003851);(90.850655,0.00003852);(91.172154,0.00006795);(91.437786,0.00007002);(91.972111,0.00003618);(92.548119,0.00006402);(92.84676,0.00003845);(93.033021,0.00019647);(94.913038,0.0000425);(94.979488,0.01075091);(95.12468,0.00004641);(95.533327,0.00006117);(96.107114,0.00006183);(96.130608,0.00007034);(96.955338,0.00006319);(96.958701,0.00373497);(97.302782,0.00006492);(98.02337,0.00080539);(99.924371,0.00024725);(100.139903,0.00004528);(100.932283,0.00121442);(100.935582,0.00003374);(101.023277,0.00003196);(101.462061,0.00003442);(102.186761,0.00004255);(102.805809,0.0000722);(103.762039,0.00005071);(104.287262,0.0000494);(105.667082,0.00005115);(105.738422,0.00005016);(106.562396,0.00003192);(106.820367,0.00004427);(107.012638,0.00011726);(108.081379,0.00003599);(109.005505,0.0000697);(109.028235,0.00127401);(109.317936,0.00003382);(110.253637,0.00004398);(112.063129,0.00006729);(112.868207,0.00003382);(115.847976,0.00004396);(115.919401,0.00092668);(116.805849,0.00005112);(116.927257,0.00155549);(117.421969,0.00004329);(117.927452,0.00007074);(118.191945,0.00007327);(121.394443,0.00004345);(121.675838,0.00005657);(122.820793,0.00006164);(122.87955,0.00006988);(123.137305,0.00006352);(125.023065,0.00153734);(126.448977,0.00006352);(126.872925,0.0000351);(127.873143,0.00005313);(128.365967,0.00005023);(128.617551,0.00007033);(129.425741,0.0000514);(129.899145,0.000038);(130.215943,0.00004069);(130.394508,0.00004959);(130.498872,0.00003556);(130.942986,0.00031253);(131.187257,0.00005839);(133.028604,0.00252546);(135.043887,0.01185851);(135.612481,0.00006572);(136.047369,0.00018486);(136.06809,0.00004717);(136.517264,0.00005932);(138.887341,0.00006933);(139.810205,0.00004189);(141.018612,0.00005924);(141.238927,0.00006004);(142.181045,0.00006127);(143.17073,0.00006332);(145.527674,0.00004977);(145.609428,0.00003614);(146.520491,0.00005138);(146.723563,0.00007096);(148.99016,0.00004035);(149.02319,0.00049431);(149.35713,0.00003557);(151.002436,0.04354418);(152.005973,0.00297088);(152.994572,0.00067278);(153.706149,0.00003419);(154.02106,0.00005763);(154.434394,0.00004793);(155.404492,0.00006995);(156.244936,0.00004454);(156.614543,0.00006719);(157.804165,0.00004002);(158.571101,0.00006766);(158.721243,0.00006718);(161.023249,0.00615711);(167.342537,0.00003188);(167.448341,0.0000415);(168.37195,0.00004579);(173.044263,0.0000428);(174.888318,0.00006986);(175.00266,0.00295355);(175.038856,0.00023263);(175.159427,0.00005464);(177.018231,0.00063339);(177.231795,0.00003417);(178.997443,0.00012136);(179.034011,0.00083241);(181.122519,0.00008014);(181.236308,0.00007475);(181.494497,0.00007202);(181.698046,0.00006462);(184.717042,0.00006426);(185.090832,0.00005637);(187.346995,0.00005366);(187.483921,0.00007728);(187.741611,0.00003979);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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(55.054953,0.0005444);(57.034153,0.00163004);(57.070569,0.02197598);(58.065809,0.00171505);(59.049795,0.00101662);(59.061076,0.01405672);(61.011336,0.03598563);(62.019144,0.03310992);(63.026982,0.0002526);(63.998349,0.00095661);(67.054853,0.00210609);(69.034148,0.00137635);(69.070535,0.00630836);(70.065748,0.00314185);(71.049687,0.00267039);(71.086159,0.00707764);(73.029043,0.0003992);(79.021761,0.06511625);(79.054831,0.00033672);(81.017486,0.0008509);(81.03389,0.00033623);(81.070382,0.00234249);(82.065654,0.0007505);(83.086045,0.0012282);(84.081312,0.0237351);(85.028899,0.01022999);(85.040109,0.00186648);(85.06524,0.0002909);(85.101689,0.00418357);(86.096912,0.00592046);(87.044588,0.00130395);(89.060174,0.0206703);(91.054716,0.00125438);(93.070191,0.00095531);(95.085873,0.00292541);(97.028795,0.00187305);(97.065195,0.00222794);(97.101536,0.0005326);(98.096805,0.00063046);(98.975695,0.0223527);(100.03966,0.00914959);(100.076112,0.00215207);(101.003399,0.0002786);(102.091607,0.00307153);(103.039223,0.0034733);(105.070024,0.00027445);(107.085753,0.00087477);(109.028679,0.00223881);(109.101388,0.00200521);(111.04422,0.00039958);(112.076248,0.00025722);(114.091529,0.00041513);(115.039161,0.0004037);(116.052973,0.00280022);(116.986059,0.01371345);(119.085682,0.00139668);(121.064782,0.00392281);(121.101207,0.00073268);(128.10701,0.01709592);(128.964006,0.00034991);(129.110258,0.00031432);(131.049014,0.0010159);(133.085899,0.00524475);(134.956088,0.00774006);(134.978636,0.00200142);(134.996384,0.00309614);(136.974324,0.00090403);(140.070475,0.00024374);(140.143181,0.00079332);(142.122491,0.0003801);(144.10169,0.00037593);(146.974313,0.0020121);(147.043814,0.00034109);(147.116738,0.0072876);(148.955586,0.00048699);(148.971739,0.01110923);(149.132199,0.00028317);(150.950948,0.02747358);(152.951916,0.00042202);(152.966549,0.00307689);(152.988947,0.00093413);(154.086086,0.00213678);(154.98476,0.00100626);(156.138203,0.00048378);(158.995744,0.00025178);(160.989987,0.00386598);(162.951408,0.00181433);(163.038858,0.00348202);(164.966747,0.0005762);(164.987546,0.0004992);(165.102087,0.00303504);(166.086133,0.00759933);(166.982681,0.00080631);(167.116164,0.00038214);(168.101743,0.01162662);(168.961553,0.00965249);(170.153803,0.00167626);(171.02131,0.00046985);(172.115268,0.00382988);(176.966996,0.01113072);(176.988296,0.00207287);(179.954151,0.00030691);(182.117417,0.0022709);(182.976966,0.00075929);(183.112525,0.00077168);(184.096893,0.00171061);(185.128295,0.00359103);(185.961324,0.00681688);(186.878357,0.0006847);(188.967195,0.00135447);(190.966246,0.00259302);(191.000643,0.00349958);(191.96463,0.00041861);(192.961462,0.07189745);(193.964397,0.00131326);(194.957556,0.00094729);(194.977799,0.00066084);(194.999654,0.00126211);(196.957212,0.00025442);(197.128384,0.00130465);(201.123194,0.01292192);(202.967152,0.00058513);(203.021514,0.00023722);(204.961922,0.05329194);(205.962373,0.00453893);(206.959111,0.00082095);(206.977664,0.03309223);(206.988215,0.0030035);(207.978496,0.0015498);(208.976213,0.00219878);(210.97193,0.0402228);(211.974367,0.00053359);(212.933541,0.00187434);(212.971642,0.00173216);(214.874097,0.0067495);(214.883003,0.007652);(214.894235,0.00525897);(217.049384,0.00081374);(219.174091,0.00089754);(222.898394,0.0005307);(224.089149,0.00088365);(227.0469,0.00039882);(227.138789,0.00355063);(227.90032,0.00035244);(228.888942,0.00135918);(229.051323,0.00039854);(229.140766,0.00248681);(229.895691,0.01330564);(230.926014,0.00193206);(230.944193,0.00069209);(230.95997,0.00023503);(231.896874,0.00066909);(232.883319,0.00139688);(233.891499,0.002549);(237.03133,0.00243199);(238.967122,0.00063881);(239.070003,0.00115807);(239.100862,0.00028966);(239.900472,0.00053442);(240.908921,0.00268907);(241.026828,0.00054343);(243.02876,0.00055227);(243.133276,0.00027556);(244.883382,0.00078477);(245.04623,0.00027284);(245.911022,0.00047225);(246.898511,0.00100722);(247.906311,0.00856882);(248.936498,0.01150805);(249.906733,0.00151669);(250.893645,0.01183856);(250.933595,0.00068286);(252.893405,0.00025054);(255.042692,0.00151821);(255.065263,0.00028336);(257.080764,0.00285538);(258.064035,0.00069533);(258.89901,0.00335097);(261.040044,0.00126069);(262.876592,0.00120624);(262.894249,0.00161033);(262.913468,0.00339701);(263.900314,0.0003626);(263.91398,0.00024076);(264.908767,0.03119797);(265.910572,0.00112557);(265.939061,0.00783384);(265.990488,0.00084393);(266.909577,0.00693512);(266.946663,0.00171008);(267.13313,0.00208607);(267.907597,0.00046612);(268.906064,0.00395549);(268.943268,0.00041665);(270.051873,0.00098127);(270.899272,0.02649003);(271.059853,0.01199202);(271.900083,0.00509112);(272.062837,0.00031136);(272.898881,0.00046014);(272.936502,0.01249973);(273.906757,0.00149416);(274.893681,0.01266539);(274.91037,0.00027217);(275.901761,0.03694667);(276.909346,0.01347538);(277.90041,0.00036541);(277.916944,0.0037376);(278.923799,0.00038682);(278.946433,0.00165765);(279.89668,0.00075797);(279.916154,0.00114123);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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.26954,0.00017157);(50.475565,0.00016437);(50.699315,0.00011639);(51.125355,0.00007233);(51.152679,0.00007082);(51.357696,0.00007611);(51.418495,0.00008819);(51.626536,0.00007464);(51.656819,0.00014124);(51.833564,0.00010778);(52.381309,0.0001438);(53.018534,0.00014205);(53.494279,0.00007908);(53.772045,0.00013388);(54.056637,0.00008083);(54.21823,0.00011075);(54.2641,0.00015988);(54.575029,0.00010056);(54.976967,0.00007786);(56.091014,0.00009402);(56.154349,0.00016455);(56.983427,0.0001554);(57.366287,0.00010911);(58.208821,0.00007477);(58.47405,0.00014086);(58.61909,0.00019257);(58.655526,0.00015467);(59.012416,0.00565847);(59.558876,0.00018609);(59.690997,0.00008592);(59.762118,0.00016597);(59.925406,0.00015155);(61.033682,0.00013872);(61.626518,0.00014992);(61.884497,0.00009759);(61.986931,0.0056986);(62.146196,0.00008247);(62.192624,0.00016942);(63.528542,0.00013259);(63.961025,0.00209999);(64.039877,0.00007605);(64.185386,0.00015789);(64.506096,0.00015909);(64.792144,0.00014676);(65.001823,0.00018576);(66.125571,0.00006976);(66.385221,0.00009809);(66.523141,0.00009089);(66.830446,0.00010845);(67.059418,0.00012814);(67.199934,0.00010529);(67.383765,0.00013163);(67.789615,0.0001016);(68.239648,0.00015219);(68.802233,0.00014884);(68.899137,0.00007443);(69.647663,0.00016563);(69.885998,0.00007678);(70.446206,0.00016134);(70.75788,0.00007672);(71.133427,0.00139529);(72.32571,0.00012999);(72.607313,0.00016035);(72.804048,0.00017234);(72.807075,0.00013713);(72.93692,0.00016069);(73.383419,0.00009677);(73.587354,0.00007973);(74.723828,0.00008881);(76.272395,0.00018012);(76.696894,0.00009144);(77.015529,0.00010184);(78.091812,0.0001017);(78.546535,0.00012978);(78.572684,0.00009738);(78.957572,0.00039056);(78.984482,0.00361521);(79.690627,0.00012294);(79.914019,0.00011347);(79.955908,0.00106898);(80.294798,0.00014355);(80.586956,0.00016387);(80.963797,0.00011853);(82.57625,0.00015322);(83.012593,0.00011396);(83.048762,0.00017952);(83.79711,0.00013244);(84.360763,0.00012647);(84.5894,0.00009334);(85.352999,0.00015578);(85.423691,0.0001355);(85.598884,0.00016845);(87.006907,0.00013173);(87.436985,0.00010989);(88.522467,0.00008676);(88.759402,0.0001356);(88.810274,0.00013232);(88.940498,0.00008085);(89.106999,0.00014899);(89.354456,0.00008005);(89.630798,0.00011773);(89.947473,0.00009037);(89.991402,0.00007676);(90.707488,0.00007431);(90.740478,0.00007873);(90.830394,0.00008311);(91.115168,0.00016482);(91.948244,0.00015967);(92.13352,0.0001496);(92.836275,0.00018246);(93.03329,0.00043987);(93.279107,0.00009261);(93.341142,0.00013259);(93.476982,0.00012591);(93.512411,0.00013983);(94.979375,0.012029);(94.992899,0.00007757);(95.898509,0.00015082);(96.09082,0.00011812);(96.582764,0.00016542);(96.958695,0.00541224);(96.98553,0.00017167);(98.023434,0.00020453);(98.989895,0.00013314);(99.044318,0.00018053);(99.218796,0.00015044);(99.924451,0.00055575);(100.459728,0.00015782);(100.932104,0.00115486);(104.983787,0.00016176);(106.26647,0.00010103);(106.878463,0.0001253);(107.0125,0.00375506);(107.028339,0.00012954);(107.637824,0.00012911);(107.972859,0.00009811);(108.389244,0.00013979);(109.02815,0.00454266);(109.648325,0.0001645);(109.872555,0.0001286);(110.300297,0.00015578);(111.000191,0.00008198);(114.13524,0.00016595);(114.554674,0.00017466);(115.919267,0.00139112);(116.927266,0.0018519);(117.033533,0.00049167);(117.519877,0.00016126);(117.926803,0.00008042);(119.380219,0.00009161);(120.245213,0.00015466);(121.02818,0.00065663);(121.6009,0.0001132);(124.051811,0.00014899);(125.023056,0.00211014);(127.025777,0.00013458);(127.443875,0.00008671);(129.901974,0.00018954);(130.433965,0.000168);(133.028276,0.01842872);(133.033253,0.00015139);(133.457016,0.00009856);(134.035983,0.00017186);(134.893882,0.00008437);(135.038939,0.00015099);(135.0439,0.03570728);(135.109565,0.00016266);(135.35087,0.0001609);(135.613258,0.00011649);(135.929248,0.00013647);(136.047046,0.00046996);(136.4806,0.00014178);(136.661294,0.00008796);(136.870251,0.00017714);(137.023153,0.00012831);(137.609027,0.00009729);(139.324468,0.00014661);(141.659798,0.00015525);(143.799389,0.00015613);(145.525742,0.00008652);(145.971387,0.00015958);(146.89394,0.00016696);(147.044624,0.00017435);(148.58683,0.00012517);(149.023218,0.00692476);(149.931392,0.0001282);(151.002485,0.06595456);(151.038736,0.00014376);(151.838787,0.0001099);(152.005815,0.00351501);(153.344698,0.00010009);(155.437505,0.00013173);(155.670471,0.00014661);(155.977737,0.00017207);(160.005676,0.00013212);(160.688342,0.00018017);(161.023227,0.01008251);(161.319535,0.00017208);(163.002483,0.00091514);(163.039021,0.00097295);(163.692008,0.00015426);(165.018128,0.00115128);(166.113485,0.00015754);(168.461441,0.00010395);(173.023464,0.0001282);(173.894226,0.00008064);(174.030904,0.00012855);(175.002483,0.00214208);(175.03902,0.01149807);(177.018372,0.00237011);(179.033613,0.0001424);(185.059713,0.00018321);(188.338331,0.00015187);(189.018374,0.00027706);(189.788258,0.00007485);(191.03429,0.0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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.087504,0.000419);(50.222144,0.00052576);(50.649211,0.00026687);(50.971779,0.00036308);(51.166593,0.0002811);(51.218511,0.00031615);(51.240934,0.00034795);(51.506891,0.0001894);(51.909318,0.00030365);(52.383148,0.00020532);(52.647896,0.00041531);(52.681226,0.00024792);(53.260232,0.00021742);(53.441615,0.00023261);(53.867987,0.00044135);(54.392222,0.00043563);(54.86142,0.00022934);(55.092968,0.00028073);(55.923316,0.00036291);(56.098794,0.00029185);(56.471549,0.00032918);(57.033173,0.00024239);(57.118012,0.00020537);(57.261555,0.00019448);(57.961846,0.00032269);(58.426401,0.0003795);(58.465016,0.00038958);(58.513009,0.0001844);(58.905975,0.00031396);(59.012429,0.01331772);(59.948415,0.00020977);(59.97699,0.00016905);(60.292188,0.00025226);(60.370706,0.00023537);(60.686736,0.00037794);(61.045011,0.00020279);(61.437302,0.00035798);(61.510369,0.00018172);(61.547954,0.00036431);(61.732605,0.00035473);(61.804117,0.00038546);(61.986957,0.01398655);(62.103129,0.00028639);(62.161226,0.00018284);(63.022623,0.09640491);(63.06145,0.00029237);(63.135129,0.00028361);(63.961034,0.01588197);(64.025965,0.00132378);(64.206335,0.0004146);(64.9728,0.00035037);(65.001886,0.09273625);(65.155993,0.00037103);(65.364542,0.00024892);(65.607664,0.00034044);(65.902597,0.00027833);(66.005218,0.00067172);(66.037903,0.00040655);(67.339589,0.0001937);(68.355438,0.00042321);(68.502856,0.00017705);(68.887135,0.00033913);(68.996699,0.00094214);(69.033078,0.00044118);(69.173472,0.00018705);(69.225502,0.00019317);(70.138927,0.00021609);(70.694718,0.00040721);(70.717247,0.00020489);(70.834393,0.00037192);(70.987935,0.000313);(71.364316,0.00039218);(71.924211,0.00037787);(73.213538,0.00019596);(74.395795,0.00033014);(74.661456,0.00018676);(74.889232,0.00027664);(75.725978,0.00027225);(77.038231,0.01468533);(77.145161,0.00035029);(77.240027,0.00028803);(77.608615,0.00038321);(77.803925,0.00025423);(77.96426,0.00022824);(78.957684,0.00137188);(78.984483,0.00361688);(79.017562,0.01341343);(79.955927,0.01570966);(80.160016,0.00031659);(80.563892,0.00041974);(80.963827,0.00081391);(81.033112,0.0045278);(81.264207,0.00035141);(82.074814,0.00043959);(82.312171,0.00023584);(82.721441,0.00025453);(83.012472,0.08050147);(83.048736,0.00020966);(83.157812,0.00035938);(83.169296,0.00030634);(83.724192,0.00026634);(84.015813,0.00064423);(85.019985,0.00040441);(85.181225,0.00041459);(86.803626,0.00039207);(87.078978,0.00039434);(87.701631,0.00033491);(87.759978,0.0002292);(88.949587,0.00023654);(89.038167,0.00074263);(89.252027,0.00037142);(89.329441,0.00049677);(89.39172,0.00023807);(89.435807,0.00023003);(90.274865,0.00025768);(90.408212,0.00044752);(90.660295,0.00039707);(91.017652,0.00071968);(91.174564,0.00022955);(91.291616,0.00029239);(91.76779,0.00021462);(93.033178,0.01384287);(93.123891,0.00040517);(94.004314,0.00071992);(94.652668,0.00027895);(94.979422,0.02826529);(95.012459,0.00608768);(95.193494,0.00027581);(95.632683,0.00039989);(96.95871,0.01369305);(97.028116,0.00300232);(97.595064,0.00032904);(98.023309,0.00217857);(98.79614,0.00039897);(98.991491,0.00020094);(99.924365,0.00513614);(100.147008,0.00030372);(100.93217,0.00210348);(101.32868,0.00036812);(101.487625,0.00040576);(101.998895,0.00030518);(102.654736,0.00029355);(103.136179,0.00032063);(103.351233,0.00039604);(103.444335,0.00030515);(104.025316,0.00024123);(104.260854,0.0003687);(104.366126,0.00022754);(104.487266,0.00029044);(105.033181,0.02083472);(105.512924,0.00033519);(107.012491,0.18704912);(107.048764,0.00030989);(107.910693,0.00049938);(108.015964,0.01011814);(108.020216,0.00755402);(108.511243,0.00039242);(109.028164,0.05417191);(109.758455,0.00044028);(110.031489,0.00027989);(111.073053,0.00026486);(111.419386,0.00023988);(112.408572,0.00019346);(112.558462,0.00036833);(112.968741,0.00039188);(114.130312,0.00036911);(115.017723,0.00035881);(115.919511,0.0045014);(116.737655,0.00042222);(116.927238,0.0036652);(117.033337,0.04102967);(117.726251,0.00037132);(118.036384,0.00109955);(118.866157,0.00035102);(119.012644,0.00037107);(119.048951,0.00653781);(119.13514,0.00042074);(119.718547,0.00022049);(120.020314,0.00028592);(121.028237,0.0524824);(123.00749,0.00790805);(123.043746,0.0006872);(124.865082,0.00030245);(125.023115,0.01464158);(126.495998,0.00043507);(126.787864,0.00042369);(129.012406,0.00048184);(129.070264,0.00051545);(130.25198,0.00024506);(130.276889,0.00027909);(130.376764,0.000329);(130.912214,0.00018626);(131.012688,0.0012799);(131.048961,0.00037338);(131.362724,0.00027444);(132.020428,0.02186361);(133.028275,0.40629971);(134.03142,0.02489137);(134.03625,0.06818544);(134.891956,0.00044269);(135.007469,0.00935013);(135.043916,0.12971347);(135.304429,0.00040515);(135.932885,0.00046963);(136.015428,0.0002537);(136.047223,0.00484412);(136.075779,0.00032164);(137.023128,0.00421523);(137.459992,0.00020978);(137.760879,0.00023887);(137.87367,0.0003792);(141.422502,0.00030202);(142.185351,0.00041594);(143.04916,0.00333443);(145.028328,0.01073646);(145.1698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030851)
LC-MS/MSLC-ESI-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.879686,0.0004038);(51.940695,0.01518097);(52.135056,0.0004138);(53.03931,0.00591689);(53.839616,0.00045185);(53.943978,0.00040835);(54.507782,0.0007474);(55.018554,0.02583719);(55.054931,0.02145951);(55.309723,0.00041568);(55.418773,0.00067861);(55.882708,0.00045556);(55.935116,0.02536836);(56.05019,0.00647948);(56.942932,0.00441819);(56.965498,0.10906812);(57.034201,0.01075399);(57.070581,0.04725231);(57.29063,0.0004718);(57.881633,0.0004704);(57.935469,0.00262836);(58.06584,0.00749122);(58.412312,0.00043084);(58.531616,0.00052681);(58.961166,0.00229189);(59.049837,0.00255726);(59.06104,0.01758549);(59.647756,0.00044689);(59.990939,0.0006578);(60.045103,0.00177678);(61.011344,0.26292972);(61.029091,0.0036663);(62.014736,0.00116277);(62.019155,0.20559999);(63.00712,0.00570085);(63.022486,0.00056828);(63.026944,0.00074681);(63.998374,0.012007);(64.014945,0.00249088);(65.039221,0.00559078);(67.01848,0.03899824);(67.054879,0.02759426);(68.050058,0.00054547);(68.832359,0.00061656);(68.94333,0.00424132);(68.997743,0.04462625);(69.034082,0.01160792);(69.070493,0.03876276);(69.961628,0.00041387);(70.065751,0.0207794);(70.958474,0.05377573);(71.049736,0.00857163);(71.086127,0.00483876);(71.654442,0.00056172);(71.92987,0.00123244);(71.952364,0.00107394);(72.045009,0.00416009);(72.081403,0.00100678);(72.937738,0.06622334);(73.028946,0.0016828);(73.882407,0.00043403);(75.209194,0.00048033);(78.067297,0.0005567);(79.018507,0.00597677);(79.021761,0.09706903);(79.054776,0.02223253);(80.04988,0.00042081);(81.03398,0.02672753);(81.070367,0.01146683);(82.037003,0.00044998);(82.065584,0.00637381);(82.860022,0.00066767);(83.013533,0.00076018);(83.049565,0.00189076);(83.086109,0.00105581);(84.044867,0.00368179);(84.081285,0.04456777);(84.938168,0.00085258);(85.028878,0.02301077);(85.040144,0.00251216);(85.065332,0.00112644);(85.089143,0.0005231);(85.582439,0.00061791);(86.096895,0.01406372);(87.044613,0.00083086);(88.146098,0.00043802);(88.968874,0.01128752);(89.038994,0.01038957);(89.940366,0.00227684);(89.964224,0.00050956);(90.948091,0.04028889);(91.054673,0.03772865);(91.057612,0.00047353);(92.500445,0.00049532);(93.033819,0.00538088);(93.070287,0.01130764);(94.065491,0.00056952);(95.049498,0.01846033);(95.085892,0.00510731);(96.081183,0.00121292);(96.262312,0.00074388);(97.028753,0.00743513);(97.065067,0.00064339);(98.013398,0.00046016);(98.060692,0.00068258);(98.096831,0.00371884);(98.975701,0.2046629);(98.978891,0.00144783);(99.948323,0.00095114);(99.979049,0.00042861);(100.039657,0.03683979);(100.07604,0.00222187);(101.964157,0.00068176);(102.091622,0.00771672);(102.229779,0.00082776);(102.948313,0.00474157);(102.96832,0.00093038);(103.054558,0.00330066);(103.089809,0.00049006);(103.266767,0.00042663);(104.190834,0.00045859);(105.033647,0.00287422);(105.070174,0.00975571);(106.065459,0.00049279);(106.572177,0.00076498);(106.878351,0.00085483);(107.049351,0.01924433);(107.085774,0.00333087);(107.950627,0.00059022);(108.958466,0.0011563);(109.028603,0.01701676);(109.101335,0.00066349);(110.060355,0.00101804);(111.007813,0.0022663);(111.04427,0.00594238);(112.075988,0.00085791);(112.891274,0.00042233);(115.001878,0.00053076);(115.054286,0.00068225);(116.963629,0.01056629);(116.986061,0.16371476);(117.033633,0.01239875);(117.069873,0.00115218);(117.958822,0.0007731);(118.943127,0.00111197);(119.049222,0.03611951);(119.085633,0.00288131);(119.578051,0.00040348);(119.590852,0.00063001);(119.824078,0.00046593);(120.080967,0.00119082);(120.940552,0.01632746);(120.978745,0.00055053);(121.028497,0.09896264);(121.065004,0.00321618);(121.492598,0.0004541);(122.031661,0.00306777);(122.941005,0.00152427);(123.044055,0.00192387);(125.920271,0.000433);(127.038965,0.00119165);(127.979155,0.00060949);(128.106914,0.00534131);(128.963705,0.02169642);(128.986071,0.00042633);(129.018175,0.00494295);(129.069754,0.00042129);(130.979178,0.00955574);(131.000725,0.00323872);(131.049185,0.01013269);(131.961212,0.00123211);(131.974318,0.00125093);(132.958188,0.04292862);(133.076013,0.00040317);(133.948195,0.00181696);(134.956097,0.04948223);(134.97368,0.00223968);(134.978784,0.00103086);(134.996423,0.05639838);(135.038991,0.00202645);(135.043978,0.15318532);(135.049361,0.00076523);(136.047199,0.00775575);(136.957682,0.00092931);(137.011736,0.00129104);(137.023255,0.12530462);(137.034361,0.0008869);(137.107616,0.0004747);(138.026278,0.00168283);(138.091249,0.00242412);(138.950995,0.00417936);(138.984058,0.00067058);(140.106128,0.00060843);(140.162278,0.00075386);(140.4741,0.00048775);(141.018105,0.04094009);(142.979195,0.00188202);(143.97384,0.0007144);(144.958489,0.03013348);(144.980646,0.00042667);(144.994593,0.00069213);(145.028219,0.02439275);(145.966356,0.00172631);(145.989776,0.0014721);(146.0839,0.00104317);(146.956517,0.00161341);(146.974207,0.08598889);(147.043848,0.01223834);(147.091663,0.0005111);(147.116793,0.00446093);(147.974444,0.00363249);(148.971763,0.13076984);(148.989552,0.00330476);(149.011875,0.00065851);(149.023196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84.935811,0.0014654);(285.072043,0.0031324);(285.815586,0.00047799);(286.04664,0.01684508);(286.894661,0.00164071);(287.054684,1.0);(288.058011,0.16820439);(289.060232,0.01800962);(289.451773,0.00061255);(295.059882,0.04661214);(295.927691,0.01072562);(296.064191,0.00290899);(297.038472,0.00102004);(297.075559,0.04372459);(298.078711,0.0024274);(299.054786,0.20699251);(299.073585,0.00045891);(300.009546,0.00043627);(300.061543,0.11031776);(301.066627,0.01379965);(301.701558,0.00044318);(302.745384,0.00043042);(303.050368,0.0004997);(304.905212,0.00084612);(305.04604,0.00348367);(305.079636,0.00099903);(307.05972,0.00154868);(307.134577,0.00114849);(308.067517,0.00289402);(308.935913,0.02330765);(309.075074,0.02766487);(309.936139,0.00185087);(310.046591,0.00228729);(310.07867,0.00103322);(311.054536,0.04758617);(311.090636,0.00394247);(311.831662,0.00041006);(312.057727,0.00157309);(312.652371,0.00074118);(312.83798,0.00347356);(313.070057,0.0323206);(314.072813,0.00111909);(321.075055,0.00882957);(323.054201,0.00740086);(323.090745,0.00090668);(324.061858,0.01234838);(324.45862,0.00055318);(325.070096,0.04954465);(326.073925,0.00296455);(326.947939,0.00040282);(329.064907,0.02523423);(330.066774,0.00131634);(337.070129,0.00836935);(339.086321,0.01055375);(342.14675,0.00046988);(344.829101,0.00267845);(345.045426,0.0114092);(346.047086,0.00085992);(349.070661,0.00456689);(353.142137,0.00047339);(353.839273,0.00102763);(358.983812,0.00364511);(361.022762,0.00674205);(368.969521,0.00040554);(370.316952,0.00045481);(382.98412,0.00356601);(390.090633,0.00057996);(396.965878,0.00040364);(396.996087,0.00040878);(400.994564,0.00077999);(424.627148,0.00044542);(429.286747,0.00043588);(436.241984,0.0004047);(447.345734,0.00376364);(450.925084,0.00097192)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.017,0.01);(287.055,1.0);(288.058,0.157);(289.06,0.03);(449.106,0.152)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.033,0.013);(287.057,0.308);(288.054,0.038);(288.067,0.03);(449.065,0.023);(449.108,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(287.009,0.02);(287.023,0.025);(287.056,1.0);(288.058,0.213);(289.066,0.018)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(67.019,0.018);(68.982,0.011);(68.996,0.012);(85.029,0.01);(89.037,0.015);(109.033,0.014);(111.001,0.015);(115.053,0.017);(117.032,0.044);(123.998,0.01);(128.058,0.01);(135.045,0.112);(136.046,0.017);(137.009,0.017);(137.022,0.024);(137.033,0.01);(153.018,0.457);(161.024,0.031);(167.045,0.012);(179.037,0.015);(185.067,0.02);(213.331,0.01);(231.056,0.014);(231.072,0.014);(241.039,0.013);(241.049,0.053);(245.048,0.014);(287.055,1.0);(287.118,0.01);(288.031,0.01);(288.059,0.181);(289.059,0.03);(433.52,0.012)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.018,0.027);(287.025,0.027);(287.055,1.0);(288.031,0.01);(288.058,0.149);(289.06,0.01);(449.108,0.208)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.023,0.012);(287.056,0.43);(288.055,0.051);(288.067,0.018);(289.066,0.011);(449.041,0.021);(449.068,0.015);(449.108,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(287.013,0.011);(287.054,1.0);(288.059,0.171);(289.056,0.032);(289.072,0.014)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(67.019,0.033);(68.999,0.014);(89.041,0.018);(101.111,0.012);(111.009,0.025);(117.034,0.048);(125.023,0.011);(131.046,0.011);(135.023,0.013);(135.042,0.139);(137.024,0.059);(152.998,0.016);(153.014,0.175);(153.022,0.209);(153.035,0.012);(154.021,0.037);(161.027,0.065);(185.05,0.013);(185.062,0.02);(213.049,0.025);(214.059,0.012);(223.049,0.01);(227.032,0.017);(241.043,0.045);(241.052,0.03);(241.066,0.029);(243.052,0.013);(258.054,0.023);(269.048,0.024);(274.041,0.012);(287.007,0.017);(287.03,0.017);(287.056,1.0);(288.064,0.17);(289.072,0.019);(289.096,0.01);(449.114,0.016)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(153.017,0.031);(287.019,0.011);(287.056,1.0);(288.061,0.162);(289.061,0.023);(289.078,0.015);(449.108,0.269)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.025,0.016);(287.054,0.323);(288.061,0.059);(449.045,0.01);(449.107,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(287.015,0.013);(287.055,1.0);(288.058,0.181);(289.057,0.022)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(64.691,0.012);(67.019,0.022);(68.998,0.011);(109.028,0.013);(111.008,0.02);(112.006,0.014);(117.034,0.016);(135.026,0.012);(135.043,0.143);(135.052,0.023);(135.062,0.017);(136.052,0.014);(137.025,0.014);(147.039,0.026);(153.018,0.451);(157.055,0.01);(159.302,0.011);(161.022,0.028);(161.029,0.03);(167.048,0.012);(179.038,0.015);(185.056,0.016);(201.053,0.01);(203.048,0.014);(213.048,0.017);(219.066,0.017);(229.049,0.01);(241.051,0.043);(244.033,0.018);(245.037,0.015);(258.055,0.013);(287.055,1.0);(287.21,0.01);(288.056,0.117);(288.071,0.026);(289.056,0.021);(289.069,0.019)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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