precursor

Showing entry for Myricitrin

Identification

PhytoHub ID
PHUB000699
Name
Myricitrin
Systematic Name
Not Available
Synonyms
  • Myricetin 3-O-rhamnoside
CAS Number
Not Available
Average Mass
464.379
Monoisotopic Mass
464.095476084
Chemical Formula
C21H20O12
IUPAC Name
5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
DCYOADKBABEMIQ-OWMUPTOHSA-N
InChI Identifier
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
SMILES
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.43e+00 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
1.18
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
206.6
Refractivity
109.71269999999998
Polarizability
43.614360236180914
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122004081725936
pKa (strongest acidic)
6.367302617798704
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "alpha-L-rhamnoside", "flavonols", "glycosyloxyflavone", "monosaccharide derivative", "pentahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyran", "Pyranone", "Pyrogallol derivative", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(319.0448,5.371391175);(329.029,25.17053034);(343.0448,8.298723854);(361.0554,10.9114249);(385.0557,4.490422613);(411.0716,6.00568854);(429.0818,18.02461678);(447.0926,21.72720179)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(319.0964,100.0)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(151.0033,0.01601602);(178.9984,0.02602603);(259.0244,0.01101101);(270.0166,0.03703704);(271.0241,0.11011011);(272.0276,0.01401401);(287.0195,0.05005005);(288.0257,0.02402402);(300.0276,0.01401401);(316.0223,1.0);(317.0275,0.25525526);(318.0303,0.04004004)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(463.0881,1.0);(464.0915,0.21121121);(465.094,0.04704705)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.0279,0.04204204);(129.0549,0.03703704);(273.0392,0.01001001);(319.0451,1.0);(320.0484,0.14114114);(321.0503,0.02202202)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.0275,0.05405405);(111.0078,0.01501502);(129.0548,0.05305305);(137.0233,0.01401401);(153.0183,0.1001001);(165.0184,0.05405405);(179.0337,0.01701702);(183.0289,0.01201201);(195.0289,0.01201201);(217.0494,0.02602603);(245.0441,0.06106106);(263.0547,0.01701702);(273.039,0.08508509);(274.0422,0.01301301);(290.042,0.02302302);(301.0343,0.02602603);(303.0495,0.01401401);(319.0448,1.0);(320.0482,0.13613614);(321.0501,0.02302302)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.0279,0.02402402);(129.0549,0.06406406);(147.0655,0.01201201);(303.0497,0.01201201);(319.0449,1.0);(320.0482,0.14314314);(321.05,0.02402402)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.028,0.01101101);(129.0546,0.07007007);(147.0652,0.06206206);(303.0493,0.01301301);(319.0445,1.0);(320.0478,0.14614615);(321.0497,0.02502503);(465.1024,0.13113113);(466.1058,0.02802803)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.028,0.03203203);(129.0547,0.13413413);(147.0652,0.04504505);(303.05,0.01401401);(319.0449,1.0);(320.0483,0.14314314);(321.0503,0.02202202)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(178.9984,0.01501502);(300.0275,0.01201201);(316.0229,1.0);(317.0285,0.31631632);(318.0314,0.04804805);(463.0885,0.34034034);(464.0918,0.08108108);(465.0939,0.01701702)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(316.0225,0.13613614);(317.0293,0.04904905);(463.0885,1.0);(464.0918,0.22922923);(465.0943,0.05005005)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(124.0161,0.01801802);(137.0244,0.02902903);(151.0036,0.07307307);(152.0101,0.01301301);(163.0035,0.02202202);(164.0111,0.02502503);(178.9984,0.07707708);(204.0427,0.02302302);(214.0268,0.06106106);(227.0347,0.01801802);(232.0379,0.01901902);(242.022,0.0950951);(243.0291,0.04404404);(244.0358,0.01101101);(255.0299,0.01101101);(259.0249,0.12912913);(260.0306,0.01901902);(261.0395,0.01401401);(270.0171,0.18718719);(271.0248,0.65365365);(272.0281,0.0960961);(273.0311,0.01501502);(287.0199,0.44244244);(288.0253,0.07807808);(289.0294,0.01301301);(299.02,0.01401401);(300.0274,0.01801802);(315.0152,0.01101101);(316.0228,1.0);(317.0274,0.21221221);(318.0295,0.03703704)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(124.0176,0.04004004);(137.0254,0.03703704);(151.0051,0.08708709);(179.0003,0.08308308);(214.0292,0.0990991);(242.0248,0.07907908);(243.0329,0.07307307);(259.0279,0.10910911);(270.0205,0.08608609);(271.0272,0.47147147);(287.0227,0.2982983);(316.024,1.0);(317.0337,0.22922923);(463.0877,0.78478478)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(71.0502,0.16316316);(85.0294,0.21521522);(111.0085,0.01701702);(129.0549,0.07807808);(137.0229,0.01601602);(147.0648,0.01301301);(153.0193,0.09109109);(165.0183,0.03203203);(179.0334,0.01401401);(217.0511,0.02902903);(245.0455,0.04104104);(273.0395,0.04404404);(290.0404,0.01601602);(301.0339,0.01201201);(319.0439,1.0);(320.0495,0.01301301);(465.1033,0.01701702)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(151.0036,0.09409409);(178.9983,0.08608609);(214.0278,0.0960961);(242.0228,0.07907908);(243.031,0.07807808);(259.0255,0.10710711);(270.0187,0.08808809);(271.0258,0.49149149);(272.0313,0.05305305);(287.0208,0.3043043);(316.0228,1.0);(317.0315,0.31731732);(463.0876,0.88788789);(464.096,0.13013013)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(71.0507,0.16516517);(85.0291,0.21821822);(129.0546,0.08008008);(147.0644,0.01701702);(153.0179,0.07607608);(165.0172,0.03403403);(217.0492,0.02902903);(245.0429,0.03703704);(273.0397,0.03203203);(303.0494,0.03103103);(319.0441,1.0);(320.0479,0.03203203);(465.1033,0.01501502)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(71.05,0.164);(85.029,0.215);(111.008,0.017);(129.055,0.078);(137.023,0.016);(147.065,0.013);(153.019,0.091);(165.018,0.032);(179.033,0.014);(217.051,0.029);(245.046,0.041);(273.04,0.044);(290.04,0.016);(301.034,0.012);(319.044,1.0);(320.05,0.013);(465.103,0.017)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(124.018,0.04);(137.025,0.037);(151.005,0.087);(179.0,0.083);(214.029,0.099);(242.025,0.079);(243.033,0.073);(259.028,0.109);(270.02,0.086);(271.027,0.472);(287.023,0.298);(316.024,1.0);(317.034,0.23);(463.088,0.785)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(151.004,0.094);(178.998,0.086);(214.028,0.096);(242.023,0.079);(243.031,0.078);(259.026,0.107);(270.019,0.089);(271.026,0.491);(272.031,0.053);(287.021,0.304);(316.023,1.0);(317.032,0.317);(463.088,0.887);(464.096,0.13)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(71.051,0.165);(85.029,0.218);(129.055,0.08);(147.064,0.017);(153.018,0.076);(165.017,0.034);(217.049,0.03);(245.043,0.037);(273.04,0.032);(303.049,0.031);(319.044,1.0);(320.048,0.032);(465.103,0.015)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.565569,0.00004808);(50.885074,0.00007363);(51.839463,0.00005548);(51.948685,0.00005675);(52.407618,0.00004774);(52.653517,0.00005007);(53.107703,0.00006976);(53.147628,0.00005553);(53.586943,0.00005259);(53.604514,0.00004599);(54.739517,0.00005431);(55.205695,0.00006044);(56.083909,0.00004905);(56.591764,0.00005714);(57.226062,0.00005064);(57.296052,0.00005688);(57.862521,0.00007114);(58.135739,0.00005637);(58.188429,0.00005583);(58.206941,0.00005698);(58.348154,0.00005982);(58.532339,0.00005213);(58.614881,0.00005365);(58.966989,0.00004793);(60.963579,0.00006732);(61.299275,0.00005498);(61.422169,0.00006094);(62.03748,0.00005717);(62.49458,0.00005083);(62.516025,0.00004982);(62.862182,0.00005663);(63.03546,0.00004886);(63.401674,0.00005189);(63.426893,0.00005921);(63.84274,0.00006116);(64.020511,0.00005308);(64.1631,0.00006445);(64.56696,0.00005262);(64.772469,0.00005278);(65.081631,0.00004298);(65.645759,0.00006091);(66.017046,0.00005848);(66.458902,0.0000517);(66.622811,0.00005403);(66.924009,0.0000616);(66.968853,0.00005109);(67.379059,0.00005981);(67.528248,0.00004447);(68.418246,0.00004376);(68.980743,0.00008073);(69.087302,0.00004587);(70.31508,0.0000604);(70.755102,0.00005479);(72.206128,0.0000538);(72.286857,0.00006227);(72.314001,0.0000597);(72.778429,0.00005134);(72.779986,0.00005268);(72.962368,0.00006665);(73.745693,0.00006291);(74.683347,0.00005151);(75.291337,0.00006045);(75.390722,0.00004926);(75.913481,0.00006287);(76.159939,0.00005103);(76.326563,0.00007109);(77.019651,0.00007339);(78.329376,0.00005356);(78.799397,0.000052);(78.936351,0.00007212);(78.984666,0.00007562);(79.040822,0.00005221);(79.130704,0.000725);(79.727255,0.00004954);(79.805668,0.00005574);(80.051826,0.00006142);(81.393599,0.00005712);(83.167979,0.00005526);(85.633773,0.00004503);(86.30872,0.00008295);(86.978482,0.00006805);(87.267872,0.00005311);(87.336237,0.00006797);(87.556578,0.00006732);(88.46319,0.0000602);(88.674304,0.00006029);(89.240684,0.00007118);(90.267817,0.00007703);(90.485056,0.00005444);(90.5215,0.00007901);(91.220166,0.0000617);(93.241007,0.00005405);(93.845485,0.00006591);(94.441257,0.00007971);(94.651994,0.0000622);(94.76211,0.00005228);(94.770095,0.0011956);(94.773114,0.00022356);(94.97949,0.00033219);(95.760604,0.00006154);(96.958872,0.00112112);(97.929454,0.00005637);(99.696472,0.00005986);(100.142693,0.00006083);(100.200901,0.0000599);(100.526748,0.0000654);(101.02258,0.00008823);(101.786334,0.00005955);(104.113756,0.00005379);(105.053042,0.00007619);(105.558445,0.00005415);(109.851844,0.00005909);(110.218686,0.00005716);(112.117127,0.00005297);(112.372578,0.00005722);(112.377673,0.00005839);(114.130631,0.00005191);(114.340193,0.00006169);(114.791141,0.00006486);(115.406464,0.00006539);(115.655814,0.00005062);(115.668407,0.00005394);(118.774469,0.00007029);(120.862959,0.00004828);(121.295433,0.00005333);(121.479711,0.00005748);(121.990552,0.00540314);(122.124036,0.00007453);(125.775276,0.00007814);(126.946561,0.0000766);(127.335623,0.0000608);(127.75944,0.00005023);(132.241407,0.00005476);(134.255324,0.00007619);(137.418747,0.00005934);(139.032284,0.00007451);(140.550857,0.00005535);(141.53984,0.00006628);(143.070225,0.0000697);(145.254041,0.00006585);(151.002834,0.00440758);(151.842752,0.00004477);(151.968577,0.00005851);(153.128235,0.00007031);(155.770467,0.00007373);(156.746377,0.00007552);(161.578318,0.00005478);(162.472245,0.00005774);(163.96886,0.00006049);(163.989959,0.00006115);(164.01165,0.00005749);(166.323622,0.00006328);(166.350284,0.00005646);(169.778997,0.00005987);(174.657177,0.00007102);(175.405672,0.00006099);(178.989518,0.00009734);(178.99781,0.03268166);(179.033377,0.00006823);(180.001124,0.00176983);(186.303943,0.00006487);(189.531699,0.00005011);(190.701999,0.00006602);(193.113474,0.00007581);(193.239333,0.00006816);(194.166773,0.00006202);(195.295934,0.0000588);(195.524554,0.00005947);(195.971696,0.0000708);(197.008343,0.00005655);(202.824625,0.00006272);(206.142071,0.00006702);(210.913315,0.00006454);(211.284127,0.00005518);(211.468958,0.00007646);(212.645655,0.00006251);(213.914018,0.0039684);(213.922076,0.00264335);(215.963718,0.00146751);(217.302587,0.00006751);(217.674592,0.00005737);(229.320723,0.00006961);(229.94255,0.00006537);(230.021732,0.00005645);(233.008121,0.00005295);(233.030576,0.00006773);(233.149797,0.00005604);(234.408332,0.00006117);(237.887888,0.00005809);(238.871762,0.00007314);(242.352229,0.0000739);(245.008953,0.00044674);(246.236562,0.00006408);(247.471208,0.00006636);(252.735213,0.00006201);(255.936774,0.00006322);(258.918769,0.00007912);(259.024688,0.00063314);(262.204899,0.00005164);(271.025023,0.00204054);(271.996568,0.00138442);(273.004147,0.00375184);(273.021491,0.00006458);(275.333914,0.00005858);(282.019777,0.00006714);(282.251132,0.00005068);(287.0198,0.00323334);(288.025036,0.0003169);(289.147235,0.0000708);(296.619232,0.00006817);(297.313828,0.00006531);(299.20531,0.0000582);(300.02758,0.00007461);(300.319959,0.00005728);(300.9819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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.047153,0.00009087);(50.101434,0.00003797);(50.646744,0.00006747);(51.296136,0.00006841);(52.138567,0.00003795);(52.317947,0.0000696);(52.3356,0.00008879);(52.359354,0.00003611);(53.018232,0.00005981);(53.81432,0.00007971);(54.326121,0.00007779);(54.689871,0.00005679);(54.932904,0.00008246);(54.962678,0.00008838);(55.125015,0.00007542);(55.652995,0.00005681);(55.909307,0.00006427);(55.948058,0.00005962);(55.993072,0.00006707);(56.010434,0.00006998);(56.029806,0.00005142);(56.218765,0.00004843);(56.352434,0.00007969);(56.565222,0.00006967);(57.46217,0.00011914);(57.508005,0.00006995);(58.03376,0.00006294);(59.068319,0.00004768);(59.211357,0.00008212);(59.445287,0.00006231);(59.744891,0.00005101);(59.763834,0.00009071);(60.00097,0.00008801);(60.321991,0.00009068);(60.534504,0.00007229);(60.57228,0.00005819);(60.811611,0.00004869);(61.063685,0.00005706);(61.161821,0.00006931);(61.506703,0.00006454);(61.986559,0.00005395);(62.072616,0.00005837);(63.240887,0.00008257);(63.713496,0.00005502);(63.841621,0.00005131);(64.08725,0.00008588);(64.618753,0.00006862);(64.641006,0.00005804);(65.142212,0.00004102);(65.674068,0.00006344);(66.341116,0.00009298);(67.248161,0.00007939);(68.460526,0.00005973);(68.648344,0.00008261);(68.652927,0.0000665);(69.56547,0.00010247);(69.762046,0.00008405);(69.853204,0.00007097);(70.132367,0.00007282);(70.311205,0.00003795);(70.426957,0.00005755);(70.518581,0.00008433);(70.755005,0.00007791);(71.441984,0.00008926);(72.153823,0.00008874);(72.48035,0.00007132);(72.825115,0.00006154);(73.003601,0.00007695);(73.059887,0.00005445);(73.716832,0.00006381);(74.140164,0.00008767);(74.511013,0.00007576);(74.852456,0.00008368);(75.155462,0.00007935);(75.194991,0.00006782);(76.996301,0.00008353);(77.238251,0.00007055);(77.515132,0.00005592);(77.920179,0.00005437);(78.229512,0.00008034);(78.875372,0.00008494);(78.881094,0.00024795);(79.130621,0.00020884);(79.757521,0.00006405);(79.955957,0.00008776);(80.20531,0.0000753);(80.297806,0.00006377);(80.406472,0.00007895);(82.571346,0.00004784);(83.090653,0.0000688);(84.620798,0.00005243);(85.245471,0.00010805);(86.702183,0.0000857);(87.059064,0.00010038);(88.798383,0.00009581);(89.04133,0.00032531);(89.162689,0.00006834);(89.217077,0.00006139);(89.405423,0.0000627);(89.857122,0.0000858);(90.182241,0.00007105);(90.189016,0.00007951);(90.491327,0.0000998);(90.769392,0.00008395);(91.330857,0.00005502);(92.596923,0.00009567);(94.876691,0.00008323);(94.979169,0.00009459);(95.35449,0.00007023);(96.126932,0.00005159);(96.131425,0.00005197);(96.604254,0.00003208);(96.958746,0.00069453);(97.8207,0.00009121);(99.457342,0.00009403);(100.959113,0.00005719);(101.108277,0.00010536);(101.667524,0.000086);(102.065412,0.00008688);(103.178503,0.0000865);(105.142175,0.00008416);(105.574099,0.00009739);(107.166204,0.00006993);(107.675164,0.00011269);(108.339541,0.00008972);(110.96477,0.0000576);(111.021259,0.00009955);(111.249025,0.00006313);(112.590885,0.00007791);(114.201881,0.00006596);(114.55726,0.00008709);(114.80508,0.0000639);(115.474573,0.00003355);(115.78016,0.00009243);(116.009901,0.00005081);(116.17347,0.00005751);(116.56942,0.00009358);(116.955169,0.00006457);(117.25292,0.00009538);(117.292226,0.00008087);(121.990528,0.00402832);(124.502209,0.00006563);(124.732344,0.00006725);(125.023577,0.00017976);(125.445054,0.0001045);(126.161841,0.00003687);(126.287203,0.00008764);(127.168296,0.00005517);(129.393019,0.00005075);(130.149376,0.00004487);(130.363768,0.00006736);(132.465108,0.00007298);(134.282963,0.00006455);(136.463542,0.00008128);(137.023302,0.0047009);(138.376868,0.00008074);(139.283853,0.00006445);(141.504107,0.00008543);(141.691302,0.00007362);(143.448157,0.00008138);(143.608488,0.00007738);(145.06453,0.0000678);(145.433975,0.00005129);(145.573411,0.00006771);(147.02779,0.00009508);(147.617403,0.00008007);(148.70759,0.00006567);(149.52592,0.00007668);(149.583889,0.00008817);(150.996241,0.00008654);(151.002652,0.01705081);(151.008833,0.00007562);(151.299124,0.00009978);(152.005613,0.0002902);(154.06891,0.00006598);(154.642609,0.0000889);(155.17218,0.00005579);(156.072061,0.00011357);(161.411601,0.00008974);(163.002829,0.00087576);(164.438641,0.00008889);(165.01866,0.00006062);(167.373574,0.00007555);(169.01383,0.00007122);(171.423641,0.00006992);(173.06185,0.00007034);(173.212681,0.00008733);(174.494907,0.00009629);(176.967448,0.00007291);(178.997693,0.03834246);(179.033517,0.0000483);(180.001176,0.00215879);(182.852241,0.00003336);(184.247228,0.00008933);(189.239512,0.00003537);(190.154559,0.00008718);(190.997059,0.00008167);(192.005538,0.00058341);(193.013627,0.00042148);(193.269484,0.00007568);(197.34555,0.00003718);(203.034355,0.00030249);(203.578434,0.00005812);(205.414679,0.00005929);(208.471459,0.00006903);(208.563514,0.00003932);(213.680405,0.00007223);(213.913849,0.00803266);(213.932583,0.00013239);(215.033937,0.00008277);(215.622195,0.00006595);(216.006071,0.00014039);(219.029474,0.00015168);(219.732077,0.00007588);(221.203807,0.00007096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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.03669,0.00015175);(50.340005,0.00014224);(51.646449,0.00016195);(52.3291,0.00012434);(52.677946,0.00017538);(52.774065,0.00011728);(52.884451,0.00011479);(52.959818,0.00013395);(53.130798,0.00012105);(53.586543,0.00014757);(53.718785,0.0001841);(54.251233,0.00013895);(54.43606,0.00023329);(55.029171,0.0001585);(56.319608,0.00013741);(56.388873,0.00011466);(56.417789,0.0001538);(56.459041,0.00013033);(58.156657,0.00017635);(58.224415,0.00014109);(58.264749,0.00017496);(59.620271,0.00007657);(59.858772,0.00013834);(60.315249,0.00022751);(60.581316,0.00017722);(61.871807,0.00014067);(61.949582,0.00014408);(62.05523,0.00017651);(62.948739,0.00011905);(63.850473,0.00017798);(63.92833,0.00011944);(64.786441,0.00017814);(65.002085,0.00127691);(65.072918,0.00018957);(65.318853,0.00017339);(65.976944,0.00014081);(66.027345,0.00019183);(66.085962,0.00017568);(66.666227,0.00013497);(66.86878,0.00013417);(67.137217,0.00012639);(68.372602,0.00016734);(68.781846,0.00017821);(69.209502,0.00016847);(69.256414,0.00016604);(69.315893,0.00014071);(69.721184,0.00018501);(70.503764,0.00013608);(70.683164,0.00018486);(71.682315,0.00012739);(73.056874,0.00011934);(73.058818,0.0001468);(73.06933,0.00012673);(73.574154,0.00020151);(74.785756,0.00019229);(75.138487,0.00021272);(75.335278,0.00011401);(75.653268,0.00017566);(75.897388,0.00016002);(76.29928,0.00017453);(76.688287,0.00012087);(78.431214,0.00014502);(78.462569,0.00014463);(78.523362,0.0001335);(79.372994,0.00007511);(79.956157,0.00014763);(80.140005,0.00018407);(80.888254,0.00018729);(81.077317,0.00013894);(82.620518,0.00017851);(83.012638,0.00029936);(83.152851,0.00020706);(83.199874,0.00017371);(84.103813,0.00013369);(84.938972,0.00012969);(85.686749,0.00021511);(86.002138,0.00017976);(86.314277,0.0001764);(86.971903,0.00020761);(87.292074,0.00015086);(87.748893,0.00014201);(88.751621,0.00015531);(88.755414,0.00019092);(88.865676,0.00018791);(89.041607,0.00097969);(89.614343,0.00018303);(90.186441,0.00020458);(90.456894,0.00008581);(90.543577,0.00015444);(91.472028,0.0001945);(91.609631,0.0001492);(94.947744,0.00011312);(94.979556,0.00009435);(95.665123,0.00015539);(96.387488,0.00016996);(96.771988,0.00032131);(96.958912,0.00174801);(98.260676,0.00017668);(98.346179,0.00018545);(98.44971,0.00014018);(98.498023,0.00008956);(98.580449,0.00016877);(99.627,0.00014499);(100.510719,0.0001887);(100.64639,0.00015008);(101.79514,0.00015726);(103.206025,0.00015065);(103.864543,0.00019221);(104.233304,0.00014422);(104.425019,0.00013161);(106.705309,0.00015411);(107.012651,0.00534321);(107.368266,0.00012055);(107.802869,0.00024413);(109.028332,0.00211519);(109.9741,0.00016647);(112.259567,0.00018389);(113.058452,0.00017179);(117.345553,0.00017354);(118.555335,0.00012496);(119.920721,0.00020858);(121.35179,0.00011795);(121.990566,0.00690985);(123.007836,0.00014017);(123.057496,0.00021317);(123.612223,0.00014528);(124.015636,0.00474353);(125.023404,0.00433093);(128.168846,0.00021957);(128.439103,0.00014405);(128.446237,0.00014361);(129.62001,0.00019);(131.738149,0.00012146);(135.007741,0.00033425);(136.015621,0.0027892);(137.023372,0.03280782);(138.026943,0.00010438);(138.3705,0.00019367);(141.088356,0.00013513);(141.8829,0.00020787);(142.659701,0.00012333);(146.102982,0.00018125);(148.538295,0.00020173);(151.002632,0.09187139);(152.005539,0.00165515);(152.011242,0.00411107);(152.525716,0.00020496);(153.071376,0.00017599);(153.920103,0.00013794);(156.337931,0.0002207);(156.772333,0.00016107);(157.172466,0.0002139);(157.861149,0.00009244);(158.199326,0.00013108);(159.395232,0.00012745);(161.926493,0.00009546);(163.002725,0.016319);(163.824546,0.00019646);(164.010841,0.00835879);(165.018686,0.00152675);(165.845842,0.00017441);(169.013429,0.00216927);(169.031255,0.00009634);(169.254539,0.0000867);(172.697119,0.00013124);(175.040484,0.00013453);(176.09226,0.00019321);(176.426321,0.00012724);(178.40696,0.00012848);(178.683299,0.00008334);(178.997744,0.11121299);(179.146243,0.00012863);(180.001126,0.00558288);(180.359813,0.00013812);(180.812787,0.00013366);(181.861304,0.00016836);(182.232995,0.00013817);(184.073668,0.00015577);(184.268739,0.00012073);(187.039725,0.00030416);(187.554451,0.00020427);(187.820179,0.00024805);(188.047108,0.00025639);(189.019711,0.00017636);(190.998146,0.0007785);(191.57125,0.00018698);(191.592148,0.00013525);(192.005824,0.00398001);(192.482988,0.00012287);(193.013809,0.00206458);(193.611287,0.00017844);(193.84464,0.00016121);(194.269931,0.00017949);(194.678652,0.00012364);(196.483801,0.00013493);(197.839391,0.00010566);(199.039446,0.00096655);(200.183215,0.00016472);(200.600623,0.00011768);(201.018818,0.00016407);(203.034541,0.00630687);(204.042195,0.00439054);(207.727184,0.00013238);(209.007031,0.00014192);(209.086884,0.00011998);(209.79334,0.000146);(210.806745,0.00013431);(211.196728,0.00018092);(211.555961,0.00015758);(213.877035,0.00014006);(214.026709,0.02495209);(214.354275,0.0000868);(215.033882,0.00326419);(216.005767,0.00079361);(216.0421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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.307638,0.00019284);(50.849184,0.00018891);(51.53864,0.0001763);(51.729099,0.0002063);(51.745274,0.00025391);(51.958179,0.00025262);(52.847648,0.00021232);(52.875288,0.00019829);(53.042746,0.00022005);(53.347702,0.00015567);(54.442922,0.00020679);(54.866205,0.00021973);(55.054945,0.00018412);(56.211018,0.0001923);(56.442735,0.00020863);(57.034249,0.03442706);(57.070603,0.00890014);(57.483293,0.00025106);(57.91934,0.00016839);(58.341733,0.00022311);(59.000952,0.00019216);(59.049878,0.00038936);(59.061098,0.00299938);(59.225428,0.00032395);(59.23771,0.00018654);(59.990942,0.00052528);(60.045129,0.00023485);(60.125198,0.00021639);(61.011377,0.01082217);(61.368394,0.00026566);(61.941285,0.00022024);(62.0192,0.00641391);(62.426173,0.00017889);(62.485045,0.00018073);(62.736736,0.00022597);(63.998423,0.00058158);(65.264756,0.00022591);(65.594371,0.00022026);(65.997296,0.00030804);(66.271526,0.00022563);(66.355331,0.00019074);(67.055383,0.00022168);(67.056292,0.00017813);(67.056782,0.00018288);(67.283243,0.00033114);(67.594214,0.0002634);(68.512922,0.00025928);(69.034172,0.00573718);(69.361096,0.00022018);(69.936877,0.00019548);(71.013464,0.00018689);(71.049827,0.35350597);(71.086183,0.00144643);(71.712271,0.0001962);(71.800349,0.00026502);(72.053137,0.01041287);(72.081506,0.00014814);(72.211661,0.00023368);(73.02901,0.00248339);(73.27129,0.00021041);(73.51307,0.00018463);(74.140697,0.00020757);(74.740705,0.0002028);(75.039766,0.00021298);(75.044662,0.00659242);(75.515229,0.00023551);(75.768857,0.00022612);(76.490682,0.00016563);(76.862356,0.00021346);(77.030204,0.00019607);(78.539165,0.00017275);(78.687495,0.00029318);(79.021822,0.04881809);(79.790142,0.00021411);(80.143399,0.00019315);(80.297186,0.0002388);(81.017596,0.00082483);(81.070393,0.00040877);(81.255031,0.00023983);(81.682977,0.00025288);(82.986492,0.00029191);(83.049741,0.00182552);(83.086001,0.00018915);(83.591931,0.00021453);(83.672691,0.00018089);(85.028977,0.32742103);(85.101783,0.00050154);(85.179188,0.00018913);(85.314491,0.00020074);(86.032247,0.01113555);(86.798187,0.00020145);(87.044568,0.0137);(87.879512,0.00021209);(88.00126,0.00026066);(88.360824,0.00023905);(88.658646,0.00014553);(89.060251,0.02969822);(90.800544,0.00018278);(91.057898,0.00079832);(91.291749,0.00019626);(91.332933,0.00019152);(91.659978,0.00018255);(92.943503,0.00024395);(93.070325,0.00015174);(93.878614,0.00025318);(93.898857,0.00024891);(94.283269,0.00014941);(95.085854,0.00030616);(95.090587,0.00022242);(95.34924,0.00020062);(95.401679,0.00023631);(96.359378,0.00032745);(96.770487,0.00027337);(97.731986,0.00020172);(98.976011,0.00090254);(99.044363,0.00052661);(99.302475,0.00022698);(100.528513,0.00015437);(101.060018,0.00043215);(101.508713,0.0002033);(102.631618,0.00022633);(103.521534,0.00024554);(104.298775,0.00021845);(104.561356,0.00020277);(105.104498,0.000265);(105.139159,0.00025142);(107.08592,0.00036683);(107.582959,0.0001933);(109.101592,0.00038512);(110.533815,0.00021343);(111.008223,0.00015778);(111.044297,0.00382106);(111.367021,0.00021407);(112.040324,0.00020241);(112.573926,0.00021249);(113.829958,0.00034689);(114.157008,0.0002337);(115.779393,0.0003473);(116.053014,0.00704865);(116.986072,0.00180692);(118.486594,0.00017924);(120.95653,0.00022654);(121.02847,0.00041235);(121.06491,0.00253706);(121.101693,0.00042561);(121.54155,0.00021676);(125.237423,0.00022691);(125.673919,0.00022258);(127.175502,0.00023512);(127.803316,0.00021991);(128.143432,0.0075259);(128.905028,0.00025549);(129.054709,0.03934123);(129.934882,0.00017696);(130.057945,0.00026047);(130.202016,0.00033605);(130.213843,0.0002642);(132.185706,0.00020516);(133.086,0.00964178);(134.638426,0.00024857);(134.979067,0.00017182);(134.996562,0.00258752);(135.08093,0.00027539);(135.11664,0.00054153);(136.957897,0.00018916);(137.059747,0.0004565);(140.324346,0.0002712);(140.570091,0.00032218);(141.728203,0.00024586);(142.060065,0.00023284);(142.138575,0.00020536);(143.609319,0.00017548);(144.413592,0.00025641);(144.491506,0.00023637);(144.814261,0.00025137);(146.895906,0.00021756);(147.044188,0.00021769);(148.971853,0.00364003);(150.950938,0.00360233);(151.264262,0.00017301);(151.969995,0.00234509);(152.388017,0.00022553);(152.989141,0.00039516);(153.006749,0.00014848);(153.018371,0.0017997);(154.96847,0.00115185);(155.59518,0.00022141);(157.146793,0.00022911);(157.490052,0.00028361);(160.624272,0.00021324);(161.345691,0.00023772);(163.33944,0.00022116);(163.880958,0.00019304);(165.018219,0.00077413);(165.054443,0.00536427);(165.09091,0.00054723);(165.364845,0.00018645);(166.982514,0.00041488);(168.961673,0.00051714);(168.982893,0.00055123);(169.032099,0.00024792);(169.980313,0.00061899);(172.115472,0.00372817);(176.989081,0.00106655);(177.054975,0.00021708);(178.876372,0.00016963);(182.153535,0.00022143);(184.141943,0.00017933);(184.768634,0.00022964);(186.91211,0.00033559);(189.090856,0.00079623);(189.231968,0.00021253);(192.961639,0.00627539);(194.999853,0.00428177);(195.09113,0.0002175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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.706803,0.00052229);(50.787306,0.00034347);(51.181182,0.00036232);(51.298954,0.00052968);(51.440379,0.00049256);(52.84575,0.00048646);(53.039297,0.00046852);(53.451806,0.00035965);(53.594695,0.00028671);(53.827227,0.00040343);(53.854965,0.00041916);(54.239644,0.0002881);(54.859161,0.00047405);(54.925139,0.00033905);(55.05499,0.00305464);(55.298376,0.00034849);(55.589207,0.00038142);(55.956703,0.00034414);(56.261108,0.0002979);(56.450434,0.00032502);(56.463721,0.00032817);(56.846312,0.00033854);(56.944021,0.00031983);(56.965562,0.00308098);(57.034253,0.08116917);(57.070631,0.03082883);(57.948478,0.0004624);(57.974275,0.000291);(58.282929,0.00030845);(58.628447,0.00033923);(58.644141,0.00049349);(59.04975,0.00107784);(59.06111,0.00480495);(59.990981,0.00574315);(60.27231,0.00052384);(61.01139,0.04722992);(61.029076,0.00089166);(61.068824,0.00034813);(61.242337,0.00030764);(61.255613,0.00042568);(61.66379,0.00039716);(62.019184,0.01378008);(63.007107,0.00031684);(63.669095,0.00038608);(63.998427,0.0023813);(65.220881,0.00033275);(66.183309,0.00036409);(66.639183,0.00042405);(66.743406,0.00038285);(66.964664,0.00035493);(67.054898,0.00080484);(67.193498,0.00028609);(67.467002,0.00030233);(67.789235,0.00042275);(68.087491,0.00049437);(69.034171,0.00968331);(69.044642,0.00031243);(69.326317,0.00055307);(70.065835,0.00033865);(70.134854,0.00034047);(71.049835,0.50374636);(71.086128,0.00384862);(71.390229,0.00031718);(71.519386,0.00051153);(71.806565,0.00039442);(71.916753,0.00036428);(72.053165,0.01261106);(72.110085,0.00039437);(72.937821,0.00041424);(73.029014,0.00802216);(73.702188,0.00028679);(73.872982,0.00042101);(74.520989,0.00033649);(75.04468,0.01026928);(75.206809,0.00042635);(75.259371,0.0003237);(75.435617,0.00036992);(75.595483,0.00042335);(76.351497,0.00035205);(77.972696,0.00031153);(78.050053,0.00036428);(78.763112,0.00037637);(79.021821,0.0715551);(79.13596,0.00032946);(79.432514,0.00054126);(79.748439,0.00027962);(80.663246,0.00032875);(80.689316,0.00033861);(80.712152,0.00035036);(81.017549,0.00066763);(81.070441,0.00298445);(81.072782,0.00028324);(81.174934,0.0004349);(81.493491,0.00030237);(82.189373,0.00043277);(82.339751,0.00052559);(82.477078,0.00031053);(82.894151,0.00051081);(83.049711,0.00767271);(83.08598,0.00113378);(83.469409,0.00038497);(83.681456,0.00032698);(84.923031,0.00029021);(85.028968,0.45404645);(85.101705,0.00111518);(85.13403,0.00040609);(85.557446,0.00028289);(85.757422,0.00031587);(86.03228,0.01140945);(86.061347,0.00050111);(86.11123,0.0003351);(86.31494,0.00037535);(86.715419,0.00031053);(86.823883,0.00050713);(87.044563,0.02276711);(87.434685,0.000341);(89.060179,0.03479728);(89.834551,0.00031022);(89.851632,0.00033714);(90.063591,0.00069655);(90.283502,0.00029981);(90.366657,0.00055192);(90.748469,0.00036314);(90.948116,0.00076087);(91.057834,0.00300664);(91.199655,0.00045567);(92.068048,0.00040556);(92.110166,0.00027789);(93.070276,0.00286517);(95.085961,0.00324902);(95.823746,0.00060745);(96.047557,0.00046532);(96.437628,0.00053113);(96.895945,0.00039746);(97.209541,0.00035484);(98.046135,0.00030013);(98.975755,0.01227798);(99.044453,0.00079106);(100.671622,0.00031483);(100.708401,0.00041279);(101.055719,0.0003325);(101.060397,0.00030466);(101.520912,0.00030211);(102.520101,0.00040775);(103.475743,0.00035903);(103.745978,0.00034214);(104.030019,0.00035775);(104.603512,0.00057687);(104.688374,0.00049974);(104.929256,0.0004117);(105.069954,0.00033068);(106.548668,0.00044059);(107.085775,0.00187922);(107.165031,0.00040035);(107.393368,0.00034288);(107.437539,0.00041096);(109.014777,0.00028203);(109.101507,0.00119878);(109.895314,0.00039027);(111.007958,0.01447501);(111.044358,0.00440616);(113.519848,0.00039792);(113.918382,0.00035141);(115.254717,0.00040757);(116.053061,0.01401189);(116.092896,0.00037221);(116.986177,0.01835566);(117.70128,0.0003341);(117.97717,0.00034353);(118.724163,0.00051274);(118.947741,0.00043655);(119.436153,0.00034343);(120.088271,0.0004432);(121.028596,0.0036303);(121.064931,0.00341625);(121.101574,0.00118716);(123.044076,0.00065017);(125.241971,0.00043742);(125.279046,0.00040374);(127.039017,0.00136721);(128.143465,0.00963244);(128.592789,0.00034323);(128.67602,0.00042509);(129.054702,0.00957675);(129.696686,0.00040839);(130.076767,0.0003745);(131.001381,0.00032678);(133.064959,0.00037938);(133.085867,0.00030472);(133.101624,0.00059458);(134.088765,0.00038067);(134.956079,0.00720762);(134.978769,0.00051618);(134.996531,0.02650585);(135.116424,0.00072582);(136.112258,0.00027948);(136.224519,0.00035878);(136.957927,0.00289475);(137.023229,0.00534598);(137.059747,0.00170443);(140.143049,0.00036468);(143.789654,0.00044819);(146.973937,0.00035098);(146.996315,0.00045029);(147.26162,0.00038183);(147.396192,0.00043574);(148.323073,0.00031516);(148.971887,0.0167331);(149.012145,0.00198172);(149.077378,0.00032996);(149.948007,0.00050215);(150.951079,0.01409651);(151.970068,0.01068663);(152.014973,0.00042323);(152.95192,0.00087552);(152.966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LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.028,0.011);(129.055,0.07);(147.065,0.062);(303.049,0.013);(319.044,1.0);(320.048,0.147);(321.05,0.025);(465.102,0.131);(466.106,0.028)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.028,0.033);(129.055,0.134);(147.065,0.045);(303.05,0.014);(319.045,1.0);(320.048,0.143);(321.05,0.022)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.028,0.024);(129.055,0.064);(147.066,0.012);(303.05,0.012);(319.045,1.0);(320.048,0.143);(321.05,0.024)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.028,0.042);(129.055,0.037);(273.039,0.01);(319.045,1.0);(320.048,0.141);(321.05,0.022)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(463.088,1.0);(464.092,0.211);(465.094,0.048)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(316.022,0.136);(317.029,0.049);(463.088,1.0);(464.092,0.23);(465.094,0.05)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(178.998,0.015);(300.028,0.012);(316.023,1.0);(317.028,0.316);(318.031,0.048);(463.088,0.34);(464.092,0.081);(465.094,0.017)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(151.003,0.016);(178.998,0.026);(259.024,0.011);(270.017,0.037);(271.024,0.11);(272.028,0.014);(287.02,0.05);(288.026,0.024);(300.028,0.014);(316.022,1.0);(317.028,0.255);(318.03,0.04)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.028,0.055);(111.008,0.015);(129.055,0.053);(137.023,0.014);(153.018,0.1);(165.018,0.054);(179.034,0.017);(183.029,0.012);(195.029,0.012);(217.049,0.026);(245.044,0.061);(263.055,0.017);(273.039,0.085);(274.042,0.013);(290.042,0.023);(301.034,0.026);(303.05,0.014);(319.045,1.0);(320.048,0.136);(321.05,0.023)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(124.016,0.018);(137.024,0.029);(151.004,0.074);(152.01,0.013);(163.004,0.022);(164.011,0.025);(178.998,0.077);(204.043,0.023);(214.027,0.061);(227.035,0.018);(232.038,0.019);(242.022,0.095);(243.029,0.044);(244.036,0.011);(255.03,0.011);(259.025,0.129);(260.031,0.019);(261.039,0.014);(270.017,0.187);(271.025,0.654);(272.028,0.096);(273.031,0.015);(287.02,0.442);(288.025,0.079);(289.029,0.013);(299.02,0.014);(300.027,0.018);(315.015,0.011);(316.023,1.0);(317.027,0.212);(318.03,0.037)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(71.0502,0.163);(85.0294,0.214);(111.0085,0.017);(129.0549,0.077);(137.0229,0.016);(147.0648,0.012);(153.0193,0.091);(165.0183,0.032);(179.0334,0.013);(217.0511,0.029);(245.0455,0.041);(273.0395,0.043);(290.0404,0.016);(301.0339,0.011);(319.0439,0.999);(320.0495,0.013);(465.1033,0.017)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(151.0036,0.093);(178.9983,0.086);(214.0278,0.095);(242.0228,0.078);(243.031,0.077);(259.0255,0.107);(270.0187,0.088);(271.0258,0.49);(272.0313,0.052);(287.0208,0.303);(316.0228,0.999);(317.0315,0.317);(463.0876,0.886);(464.096,0.129)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,1.027249324);(29.03912516,0.2851254365);(57.03403978,0.2940200973);(87.04460446,0.8804602669);(117.0551691,0.4140507659);(125.023869,2.245314887);(127.0395191,0.523171318);(129.0551691,0.3065004441);(143.0344337,0.2588758726);(145.0500838,0.3651364962);(147.0657338,3.480802415);(153.0187836,0.3083010731);(165.0762985,0.7417250883);(285.039913,0.2418657622);(289.0348276,0.6268613697);(301.0348276,11.57902472);(301.0348276,0.5977063187);(303.0504777,1.406108784);(317.0297422,0.6573451247);(319.0453923,35.99389822);(323.0766924,0.4686162311);(325.0923425,0.4686162311);(339.0716071,0.3137403083);(347.0403069,0.2828066194);(405.0457862,0.3210042873);(407.0614363,0.3666759354);(429.0821717,0.5368755341);(433.0770864,0.2670144042);(447.0927364,12.33116867);(447.0927364,1.037890805);(465.1033011,21.37204719)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(56.99765427,0.434547029);(57.03403978,0.3060046284);(117.0551691,0.4248669556);(119.0708192,0.4537333426);(125.023869,4.831190813);(127.0395191,0.8820915506);(129.0551691,1.835590632);(137.023869,0.3302860729);(139.0395191,0.326142585);(145.0500838,0.3464930127);(147.0657338,5.173701127);(153.0187836,0.7527334891);(195.0293483,0.6143256439);(219.0293483,0.3080910138);(261.039913,0.6077558804);(275.0191776,0.4739815682);(277.0348276,0.5357932495);(287.0191776,0.7777416682);(289.0348276,2.649055697);(301.0348276,14.64196906);(301.0348276,4.494473816);(303.0140922,0.3523674399);(303.0504777,0.9554941934);(317.0297422,1.879439406);(319.0453923,48.57911794);(359.0403069,0.5521291872);(361.055957,0.4810455867);(429.0821717,0.4473358245);(435.0927364,0.8935240413);(447.0927364,2.461280207);(465.1033011,2.19769733)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(57.03403978,1.480843012);(69.03403978,1.564987387);(85.0289544,1.835711386);(87.00821896,2.200566729);(87.04460446,2.462197112);(89.06025453,1.598530785);(109.0289544,0.9923279135);(111.0446045,1.94300055);(125.023869,9.556704737);(127.0395191,2.023434);(129.0551691,1.867838824);(131.0708192,2.383399623);(137.023869,5.189488781);(139.0395191,4.346664576);(147.0657338,2.055829996);(149.023869,1.378533364);(153.0187836,10.79551541);(155.0344337,1.580415364);(195.0293483,1.13542345);(209.0086129,0.9992133023);(261.039913,2.988005974);(263.0555631,1.536848875);(283.0242629,0.9593571873);(285.039913,1.18502789);(287.0191776,1.593598781);(289.0348276,3.850746898);(301.0348276,16.06644082);(301.0348276,2.836301937);(303.0504777,1.383196667);(319.0453923,9.059326681);(373.055957,1.150521986)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(56.99765427,1.185800542);(57.03403978,1.540770267);(59.01330434,0.5805140227);(73.0289544,2.50787266);(87.00821896,1.1042463);(87.04460446,2.618448735);(89.02386902,0.8192028034);(103.0395191,0.5426369523);(117.0551691,1.466635106);(125.023869,1.197702849);(133.0500838,0.9265092945);(145.0500838,2.138573728);(163.0031336,0.5894318896);(163.0606485,3.501865141);(299.0191776,3.851777726);(309.0610424,1.571434416);(311.0766924,0.605950398);(317.0297422,23.60922259);(327.0716071,0.6484836469);(337.055957,0.6224798122);(339.0716071,0.6110232719);(341.0297422,0.5199363124);(345.0246569,0.5146407252);(359.0403069,1.672204844);(375.0352216,1.91046523);(377.0508716,1.025451285);(389.0508716,0.72785741);(405.0457862,0.6950636872);(433.0770864,0.5479565548);(445.0770864,5.458108185);(463.087651,34.68773361)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.304602496);(57.03403978,0.6806186196);(59.01330434,1.755306469);(73.0289544,0.5696405304);(75.00821896,0.5742680342);(87.00821896,1.436001246);(87.04460446,0.7006334224);(89.02386902,2.919929498);(91.03951908,0.5786931939);(125.023869,1.955968711);(145.0500838,6.796433894);(151.0031336,1.496593355);(163.0606485,5.761685265);(193.0136983,0.751925588);(259.0242629,0.9076132508);(261.039913,1.457475095);(273.0035275,0.6437970131);(275.0191776,2.318686659);(299.0191776,11.00831614);(301.0348276,1.982062931);(311.0766924,0.7405949896);(315.0140922,1.095764138);(317.0297422,37.58325444);(329.0297422,1.500370364);(339.0716071,0.6515369052);(343.0453923,0.5785783563);(359.0403069,1.218948299);(389.0508716,0.7367000093);(433.0770864,0.8115535913);(445.0770864,4.658439122);(463.087651,4.824008371)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.611424541);(43.01838972,3.545824777);(55.01838972,2.078866483);(56.99765427,1.628263279);(57.03403978,3.120703814);(59.01330434,3.430123368);(71.01330434,1.159328892);(73.0289544,4.168520677);(109.0289544,6.185917963);(125.023869,3.213541334);(135.008219,7.659132865);(137.023869,2.220213128);(145.0500838,2.371400308);(147.0293483,1.388119249);(151.0031336,4.542496824);(153.0187836,1.079455086);(163.0606485,1.912034704);(165.0187836,2.750319116);(193.0136983,1.950148022);(219.0293483,1.216557606);(233.0086129,0.9971379981);(242.9929628,1.013972229);(245.0086129,2.008564645);(259.0242629,1.406939232);(261.039913,2.708454803);(273.0035275,1.317122247);(275.0191776,4.98486464);(287.0191776,4.365791264);(299.0191776,6.553026359);(315.0140922,2.914474199);(317.0297422,14.49726035)

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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