Ursolic acid
precursor
Showing entry for Ursolic acid
Identification
- PhytoHub ID
- PHUB000190
- Name
- Ursolic acid
- Systematic Name
- Not Available
- Synonyms
- Malol
- Malolic acid
- Micromerol
- Prunol
- Urson
- CAS Number
- Not Available
- Average Mass
- 456.711
- Monoisotopic Mass
- 456.360345406
- Chemical Formula
- C30H48O3
- IUPAC Name
- (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
- InChI Key
- WCGUUGGRBIKTOS-GPOJBZKASA-N
- InChI Identifier
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
- SMILES
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
- Structure
Structure for Ursolic acid
Calculated Properties
- Solubility (ALOGPS)
- 5.90e-04 g/l
- LogS (ALOGPS)
- -5.89
- LogP (ALOGPS)
- 6.35
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 57.53
- Refractivity
- 133.698
- Polarizability
- 54.85365645968227
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.8351230225624989
- pKa (strongest acidic)
- 4.744126566233528
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Ursanes
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (453.3361,0.01901902);(454.3395,0.00700701);(455.3521,1.0);(456.3548,0.28528529);(457.3553,0.02002002) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (453.3351,0.01601602);(455.3522,1.0);(456.3552,0.27427427);(457.3541,0.01901902) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (453.3362,0.02302302);(454.3409,0.00900901);(455.3521,1.0);(456.355,0.28328328);(457.354,0.02202202) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (453.3365,0.02002002);(454.3382,0.00700701);(455.352,1.0);(456.3549,0.3003003);(457.3571,0.02002002) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (407.3279,0.02602603);(455.3511,1.0);(456.3543,0.28828829);(457.3557,0.01601602) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (453.336,0.023);(455.352,1.0);(456.355,0.283);(457.354,0.022) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (453.336,0.02);(455.352,1.0);(456.355,0.3);(457.357,0.02) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (407.328,0.026);(455.351,1.0);(456.354,0.288);(457.356,0.016) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | low | View Spectrum | (453.336,0.019);(455.352,1.0);(456.355,0.285);(457.355,0.02) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (453.335,0.016);(455.352,1.0);(456.355,0.274);(457.354,0.019) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.146321,0.00005397);(50.602595,0.00005446);(50.858519,0.00006246);(51.058697,0.00005403);(51.484847,0.00004174);(53.41574,0.00005734);(53.530395,0.00006659);(55.104523,0.00006921);(55.238095,0.0000384);(56.861403,0.00005456);(56.863532,0.00004911);(57.556227,0.00004817);(59.003997,0.00005098);(59.01241,0.00347786);(59.071415,0.00005026);(59.230095,0.00006214);(60.5685,0.00005485);(60.602376,0.00004766);(61.582175,0.0000347);(61.903568,0.00004734);(61.986957,0.00293847);(62.087461,0.00005139);(62.423041,0.00005274);(64.227861,0.00006671);(65.007904,0.00003502);(66.899968,0.00005518);(68.677022,0.00006535);(68.835591,0.00004473);(72.681363,0.00006342);(72.853525,0.00005818);(73.940505,0.00004361);(73.969789,0.00005076);(74.647903,0.0000697);(75.276938,0.00005892);(75.379767,0.00005757);(76.005853,0.00006134);(76.341896,0.0000568);(76.679968,0.00004337);(77.876759,0.00006771);(78.004486,0.00005094);(78.11222,0.00005742);(78.779949,0.00006057);(79.163122,0.00004882);(79.262482,0.00005083);(79.706977,0.00006473);(80.425607,0.0000503);(80.963791,0.00003986);(81.545404,0.0000536);(81.740638,0.00004652);(83.007423,0.00005767);(83.065065,0.00005741);(83.089097,0.00005665);(85.06038,0.00006335);(85.211308,0.00005026);(87.03319,0.0000614);(87.435145,0.00005301);(87.594299,0.00005254);(88.352631,0.00006738);(88.821921,0.0000598);(89.041422,0.00094793);(89.894911,0.00006285);(91.020691,0.00010754);(92.228264,0.00004875);(92.988679,0.00007053);(93.214384,0.00006758);(93.258603,0.00005522);(94.065215,0.000057);(95.550236,0.00006345);(96.230576,0.00005013);(96.958728,0.00013759);(97.033298,0.00004441);(97.170998,0.00005199);(97.25949,0.00006022);(98.359563,0.00005913);(99.924414,0.00083784);(99.969119,0.00006153);(100.387812,0.00006031);(100.783521,0.00005608);(100.786507,0.00004842);(100.920242,0.0000579);(100.932246,0.00031496);(102.231152,0.00004367);(102.328899,0.00007386);(102.934566,0.00005758);(105.017821,0.00004849);(105.893886,0.00006886);(106.199884,0.00006179);(106.231751,0.00005764);(106.694903,0.00004721);(109.405908,0.00006317);(112.771532,0.00006935);(113.962619,0.00016403);(113.966619,0.00019423);(114.005239,0.00006342);(115.919369,0.00120672);(116.927222,0.00104155);(124.12415,0.00006267);(127.380865,0.00003729);(127.405623,0.00006512);(129.450602,0.00007596);(130.805248,0.00004324);(130.94295,0.00049326);(136.762614,0.00006022);(137.255941,0.00006205);(140.383179,0.00006849);(140.54572,0.00003948);(143.613523,0.0000705);(145.298875,0.00006619);(148.311251,0.00006998);(149.008152,0.00005099);(151.402976,0.00005652);(154.272341,0.00007708);(154.427937,0.0000515);(155.322548,0.0000696);(156.916825,0.00006825);(159.351473,0.00004919);(161.143482,0.00004362);(162.424233,0.00006264);(163.258068,0.00006711);(165.988623,0.00004678);(166.322096,0.00006276);(167.037417,0.00004682);(168.563551,0.00005835);(174.991629,0.00006862);(175.60245,0.00005713);(180.338088,0.00007084);(185.292038,0.00006086);(186.155135,0.00004601);(192.240415,0.00004163);(192.913172,0.00006146);(200.580853,0.00006534);(200.643364,0.00006164);(201.172807,0.00007231);(205.871886,0.0000479);(206.507352,0.00007279);(209.72847,0.00005782);(213.470863,0.00004841);(214.499675,0.00138983);(214.506079,0.00096843);(214.520978,0.0027717);(217.002283,0.00315623);(217.578521,0.00006298);(219.432199,0.00005988);(220.384687,0.00005614);(223.027654,0.00072224);(225.007048,0.00147172);(226.105462,0.00005366);(226.365993,0.00006329);(230.884511,0.00005756);(231.428757,0.00005176);(233.889377,0.00004913);(234.011638,0.00006648);(237.776491,0.00004779);(238.51371,0.0000671);(240.458565,0.00005747);(241.139013,0.00012746);(242.177057,0.00005635);(243.070469,0.00006589);(246.731861,0.0000743);(248.079553,0.00006132);(250.847696,0.00005413);(258.284047,0.00004077);(258.355321,0.00005349);(258.69417,0.00005202);(260.491714,0.00007005);(263.287535,0.00004908);(275.841432,0.00005969);(282.995801,0.00013425);(283.262245,0.00006614);(283.3382,0.00005895);(283.994909,0.00004528);(284.079812,0.00004204);(285.045687,0.00009176);(285.988585,0.00005365);(295.265469,0.00006282);(295.817365,0.00006272);(297.152477,0.00088513);(303.491433,0.0000698);(309.013189,0.0000663);(311.168299,0.0027667);(311.763652,0.00006754);(312.173442,0.00006939);(324.133239,0.00006788);(325.184291,0.00035963);(332.347879,0.00005948);(333.362914,0.00007363);(339.199864,0.00044133);(340.224088,0.00008203);(347.397838,0.00008406);(349.561173,0.00007844);(354.85806,0.00005518);(355.501656,0.00004022);(368.678014,0.00006272);(369.684614,0.00005983);(375.162514,0.00024545);(384.76678,0.00006646);(389.134702,0.00006678);(389.81233,0.00005769);(394.49357,0.00005667);(402.579313,0.00005765);(407.330755,0.00027958);(429.784195,0.00005882);(430.014135,0.00006594);(432.981875,0.00008526);(437.33926,0.00005483);(441.438688,0.00004126);(452.033943,0.00006021);(452.68784,0.00007229);(453.33665,0.01187362);(454.3406,0.00396671);(454.374377,0.00007072);(454.533695,0.00005926);(455.352692,1.0);(456.356099,0.32657935);(456.430456,0.00088307);(457.359155,0.05662624);(458.36228,0.00647175) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.950814,0.00030078);(51.138943,0.0002966);(53.063656,0.00032822);(53.830867,0.00026759);(54.029063,0.00029042);(55.054947,0.0101652);(57.070561,0.02808708);(58.065819,0.00070644);(58.835933,0.00039388);(59.049744,0.0002843);(59.061063,0.1686492);(59.210281,0.00049545);(59.287671,0.00043428);(60.626356,0.00035689);(60.655179,0.00028549);(61.011325,0.04856742);(61.148971,0.00031857);(62.019095,0.01093464);(63.869236,0.00032497);(64.804841,0.00025478);(65.039075,0.00025927);(66.051395,0.00038464);(66.884948,0.00029907);(67.054826,0.01448048);(67.146564,0.0002998);(67.430755,0.00027479);(67.801539,0.00035748);(68.47829,0.00027149);(69.070481,0.02215242);(69.224343,0.00027168);(69.303805,0.0002666);(69.992923,0.00031246);(70.07375,0.00031112);(70.276212,0.0002588);(70.7588,0.00028647);(70.965339,0.00036545);(71.086079,0.01689085);(72.081418,0.00057439);(72.101011,0.00033347);(72.446117,0.00035291);(72.52392,0.00033813);(72.9456,0.00038033);(73.047426,0.08712461);(74.046981,0.00118797);(74.050381,0.00029231);(74.733286,0.00027328);(75.026611,0.0023513);(75.655544,0.00027715);(76.969121,0.0002715);(79.021673,0.01664003);(79.054699,0.00448606);(80.291469,0.00028317);(80.718166,0.00038617);(81.034085,0.00032142);(81.070425,0.04701882);(81.845289,0.00029515);(82.073645,0.0006411);(82.53696,0.00028268);(83.049563,0.00078449);(83.086014,0.02470777);(84.088963,0.00029005);(85.04,0.00247438);(85.06521,0.0015207);(85.101592,0.01184225);(87.04444,0.00256093);(87.093038,0.00036608);(89.060158,0.03845943);(89.690421,0.00035583);(90.063414,0.00030942);(91.0578,0.11920322);(92.0574,0.00370789);(92.060926,0.00115883);(93.036957,0.00117103);(93.05453,0.0014406);(93.070275,0.02406225);(93.153429,0.0003412);(93.691488,0.00031675);(95.049291,0.00073353);(95.085896,0.14344439);(95.985846,0.00036947);(96.089237,0.00910293);(97.101569,0.02135765);(97.167687,0.0004019);(97.879646,0.00042916);(97.890097,0.00030549);(98.097066,0.00034728);(98.531859,0.0004078);(98.975635,0.01511827);(99.080989,0.00076489);(100.284676,0.00026936);(101.003467,0.02405522);(102.968767,0.00027677);(104.99255,0.02213607);(105.070071,0.01841965);(107.085789,0.06729447);(107.9493,0.00034151);(108.088989,0.00341831);(108.450821,0.00029999);(109.097354,0.0008618);(109.101397,0.08991284);(110.084682,0.00043369);(110.104662,0.00484303);(111.080548,0.00416465);(111.116945,0.00482885);(116.052752,0.00073035);(116.985964,0.01060474);(117.502511,0.00028372);(117.897609,0.00034171);(118.830838,0.00025827);(119.085647,0.0681993);(120.088891,0.00365708);(120.710981,0.00025522);(121.064768,0.0024213);(121.101278,0.08762248);(122.104519,0.00530951);(123.116887,0.03481038);(124.120087,0.00142494);(125.096077,0.00376127);(127.522268,0.0002642);(131.085383,0.0041439);(132.502368,0.00037385);(132.927385,0.00039571);(133.085798,0.01327977);(133.101128,0.06460867);(134.104494,0.00340866);(134.996477,0.00060684);(135.080325,0.00071744);(135.116804,0.07649523);(136.119961,0.0051671);(137.096071,0.00042416);(137.132299,0.01375883);(137.359813,0.00031949);(139.075149,0.00366682);(139.111679,0.00098335);(142.122618,0.00038755);(145.064745,0.00180574);(145.101002,0.00695409);(145.997471,0.00027249);(147.043753,0.00419483);(147.080037,0.00084452);(147.116721,0.05792406);(148.120076,0.00300505);(148.971642,0.01884469);(149.023209,0.00136797);(149.044716,0.02075156);(149.09556,0.00031564);(149.132359,0.05589743);(149.578668,0.00026839);(150.135672,0.00384132);(150.950893,0.01046525);(151.075125,0.00180491);(151.111667,0.00037212);(151.147852,0.0011142);(153.090844,0.02482753);(154.12257,0.02550439);(155.790139,0.00034326);(156.525848,0.00032546);(157.253639,0.00031715);(159.116695,0.01074426);(160.268597,0.00034019);(161.09569,0.00365981);(161.132319,0.04169543);(161.667833,0.00035629);(162.135557,0.00216759);(162.951226,0.00028509);(163.111848,0.00047015);(163.122748,0.00463018);(163.140619,0.0004299);(163.147994,0.08354857);(164.151152,0.00751472);(165.090837,0.00756102);(165.127073,0.00227279);(165.74392,0.00037368);(166.982303,0.00086904);(167.055292,0.06068436);(167.10652,0.01543658);(168.054725,0.00171246);(168.13832,0.00044041);(168.961471,0.00206396);(169.052057,0.00159354);(169.768671,0.00029126);(170.117584,0.00113129);(171.116515,0.00059872);(171.149042,0.00867964);(171.753809,0.00035058);(172.13243,0.00087528);(173.132192,0.00920755);(175.111109,0.00168165);(175.148009,0.04086433);(175.645458,0.00040391);(175.799881,0.00031647);(176.151118,0.00202555);(176.966999,0.00599441);(176.988828,0.00105644);(177.090688,0.00033594);(177.163623,0.04498864);(178.166919,0.00255399);(179.106474,0.00574948);(179.142819,0.00409325);(180.961498,0.0002977);(180.978456,0.00033186);(181.121833,0.00069721);(181.173491,0.00032121);(182.153585,0.00335446);(182.435594,0.00028957);(182.867784,0.0003163);(184.121082,0.00043653);(185.132209,0.00039789);(185.961003,0.00095809);(186.878557,0.00482391);(187.147846,0.01573313);(188.778599,0.00032882);(189.163649,0.13121225);(189.173304,0.00097341);(190.16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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.413721,0.00016123);(50.914619,0.00024083);(50.92532,0.00021349);(51.160702,0.00018233);(51.434481,0.00017213);(51.465998,0.00018382);(51.468814,0.00015573);(51.496754,0.00016459);(51.540037,0.00015483);(52.269265,0.00015528);(52.272471,0.00018191);(52.708171,0.00012295);(53.26771,0.00021424);(53.489657,0.00018507);(53.675149,0.00018153);(54.230503,0.00021997);(54.398658,0.00019776);(54.618911,0.0001351);(54.702045,0.00016819);(55.096939,0.00015111);(55.78667,0.00015413);(56.020023,0.00021247);(56.047729,0.0001166);(56.478941,0.00019997);(57.003499,0.00018441);(57.076959,0.00021231);(57.084308,0.00021911);(58.235458,0.00022123);(58.603692,0.00013215);(59.012427,0.00490077);(59.939608,0.00011418);(60.653527,0.00023342);(60.682437,0.00015385);(61.660871,0.00019297);(61.98695,0.00329814);(62.778287,0.00015117);(63.900682,0.00021492);(65.460832,0.00020494);(65.793779,0.00013972);(66.117182,0.00022861);(66.435561,0.00021348);(66.856242,0.00022385);(67.200278,0.00020089);(67.601401,0.00014121);(68.857691,0.000191);(70.894301,0.00019313);(71.017823,0.0001883);(71.170028,0.00021894);(71.256811,0.00018404);(72.897836,0.00017977);(73.518608,0.00019249);(73.782206,0.00013436);(74.956007,0.00015981);(75.22014,0.00023791);(76.355853,0.00013901);(76.768674,0.00020487);(76.87275,0.00024789);(77.465335,0.00018333);(78.874878,0.00020278);(79.319934,0.00018821);(79.947553,0.00020846);(80.573583,0.0001915);(80.682508,0.00020489);(80.710828,0.00017013);(80.963723,0.00017183);(81.76988,0.00026401);(82.367255,0.00021651);(84.903779,0.00020481);(84.922543,0.00019073);(86.072179,0.00022383);(87.776286,0.00019034);(88.376685,0.0001865);(89.0413,0.00050802);(90.387367,0.00018594);(90.785425,0.00019758);(93.023732,0.00027571);(93.178145,0.00022691);(94.009659,0.00016825);(96.69298,0.00024497);(96.94203,0.00018575);(96.958859,0.00046567);(98.764542,0.00019712);(99.166802,0.00013656);(99.924465,0.00134181);(100.308515,0.00020813);(100.932237,0.00013859);(101.448759,0.00017917);(101.607486,0.00017718);(101.93484,0.0002163);(102.343809,0.00020272);(102.383375,0.00011972);(102.797313,0.00019936);(103.413973,0.000164);(104.241094,0.000165);(104.310743,0.00019572);(104.909232,0.00020203);(106.59226,0.00020753);(106.786014,0.00016746);(106.978879,0.00018268);(107.031112,0.00020035);(107.069069,0.00019052);(107.788948,0.00015039);(107.827494,0.00019285);(108.020871,0.00021738);(109.694838,0.00024902);(110.668055,0.00014757);(111.737212,0.00021143);(112.293399,0.00013805);(112.986515,0.00017905);(115.251672,0.00022075);(115.55605,0.00017078);(115.919333,0.00273176);(115.945718,0.00015517);(116.92718,0.00066203);(118.344345,0.00019427);(121.602339,0.0001704);(124.6355,0.00020605);(124.73328,0.00022236);(125.104434,0.00023882);(125.171383,0.00020349);(125.351493,0.00020053);(125.40977,0.00022766);(126.711791,0.00018485);(129.143427,0.00019409);(131.980018,0.00012405);(132.69218,0.00020514);(136.938916,0.00018827);(138.071344,0.00019166);(144.082149,0.00022857);(145.213988,0.00023114);(147.044865,0.00023717);(148.448367,0.00015266);(150.256912,0.00016779);(150.811755,0.00017564);(150.88193,0.00021852);(152.680896,0.00023035);(153.269369,0.00011031);(153.544808,0.00017202);(153.9991,0.00027181);(159.050372,0.00011403);(160.748443,0.00011823);(161.178544,0.00012196);(165.760389,0.00019316);(166.439262,0.00022828);(170.974367,0.00014284);(171.386075,0.00017196);(172.733791,0.00023491);(174.957132,0.00022837);(176.732978,0.00017502);(179.854485,0.00023039);(183.222695,0.00017533);(186.915661,0.00012546);(187.674774,0.00027999);(191.168526,0.00023163);(195.63634,0.00021358);(209.708927,0.00017847);(214.363038,0.00015072);(214.501563,0.00514012);(214.514866,0.00692138);(214.519322,0.00623735);(214.532531,0.00344412);(214.540998,0.00029275);(216.983608,0.00017093);(220.361856,0.00020798);(223.014788,0.00022735);(223.027349,0.00019923);(224.89677,0.00020541);(226.807048,0.00022206);(233.893404,0.00016769);(234.15686,0.00016081);(236.957357,0.00018657);(238.675189,0.00024255);(240.316586,0.00021633);(241.439967,0.00021134);(244.037061,0.00018552);(249.658675,0.00024821);(252.105868,0.00020168);(256.374057,0.00022787);(266.420879,0.00017408);(271.598703,0.0001945);(272.40397,0.00021918);(272.587218,0.00017833);(273.061428,0.00025754);(276.534417,0.00016452);(285.042704,0.0002014);(285.703194,0.0001915);(288.572341,0.00017912);(298.850231,0.00013556);(305.885235,0.00020563);(311.168566,0.0017609);(311.876324,0.00021193);(320.653749,0.00015946);(325.933748,0.00015663);(335.19811,0.00024011);(336.366978,0.00020758);(343.458806,0.00016604);(352.942066,0.00023543);(355.663259,0.00019331);(363.110842,0.00026602);(382.619361,0.00013781);(385.933321,0.0002181);(392.368823,0.00019416);(395.844109,0.00026587);(407.33135,0.00403977);(408.335506,0.00057297);(414.191093,0.00022901);(418.419165,0.00020183);(423.600736,0.00021086);(439.231564,0.00014178);(447.831924,0.00015459);(448.289727,0.00016167);(453.336679,0.00781261);(454.339479,0.00043187);(455.352742,1.0);(456.356141,0.32793592);(457.359206,0.05678293);(457.828771,0.00024872);(458.362549,0.00550782);(460.186013,0.00014479) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.432172,0.00390726);(50.500381,0.00473889);(51.038306,0.00476554);(51.307769,0.00534906);(51.697503,0.00508516);(51.874597,0.00325795);(52.781142,0.00428485);(52.844018,0.00349831);(52.923909,0.0060372);(53.601821,0.00527123);(53.734701,0.00531424);(54.202601,0.0031914);(54.316293,0.00379782);(54.847013,0.00417077);(54.891062,0.00375748);(55.04847,0.00405589);(55.14636,0.00285058);(55.290813,0.00466811);(55.333067,0.00394847);(56.118086,0.00495214);(56.960089,0.00486027);(57.974441,0.0036646);(58.257242,0.00495943);(58.395729,0.00400074);(58.785057,0.00389953);(58.906312,0.00462464);(59.012462,0.17227137);(59.085665,0.00361253);(59.146166,0.00421683);(59.335246,0.00335849);(61.614566,0.00476129);(61.943853,0.00377181);(61.986976,0.08379769);(62.38251,0.0028607);(62.661579,0.00380735);(63.623062,0.00422108);(64.26085,0.00353316);(64.506296,0.00581337);(64.556701,0.00446765);(65.049924,0.00457134);(65.506104,0.00455713);(65.584633,0.00448802);(66.054224,0.00557607);(66.869462,0.00502633);(67.185313,0.00426642);(68.93702,0.00506116);(68.994397,0.00429936);(69.043806,0.0042782);(69.519252,0.00377609);(70.787613,0.00402887);(70.908528,0.00485174);(71.12205,0.00385774);(71.702721,0.0037192);(73.092361,0.00349306);(73.163177,0.00345381);(73.239849,0.00346726);(73.349314,0.00409885);(74.534065,0.00369798);(74.635977,0.00425705);(74.830805,0.00529758);(74.989442,0.01120452);(75.557919,0.00359397);(76.460203,0.0037101);(76.514801,0.00662934);(76.780906,0.00336576);(77.12142,0.00418055);(77.917339,0.00511638);(78.255047,0.00530058);(78.437887,0.0048457);(79.790681,0.00595623);(79.955854,0.01085938);(80.193661,0.00560193);(80.530195,0.00405043);(80.852833,0.00377847);(82.488014,0.00362529);(82.835975,0.00458722);(83.216927,0.00527051);(83.830439,0.00348692);(83.868733,0.0057306);(83.954171,0.00428978);(90.1829,0.00503234);(90.3287,0.00445862);(91.020538,0.0034938);(94.284566,0.00385078);(95.334778,0.00523682);(96.123798,0.0034971);(96.95876,0.02010229);(97.046786,0.00377159);(97.064516,0.00899622);(97.163381,0.00497802);(97.455537,0.00524453);(98.266431,0.00365507);(98.845584,0.00665842);(99.924446,0.07499109);(100.107669,0.00361222);(100.788947,0.00443404);(100.932241,0.00783549);(101.691266,0.00406353);(103.941771,0.00467523);(104.843078,0.00389258);(106.569518,0.00462912);(106.941284,0.00538621);(107.618402,0.00495806);(108.024036,0.00529813);(108.268226,0.00546857);(108.333741,0.00513704);(111.424439,0.00419303);(111.676307,0.00280676);(112.14991,0.00501946);(112.942095,0.00413099);(115.919428,0.05718031);(116.198184,0.00424169);(116.927297,0.00794018);(117.390999,0.00606277);(118.173408,0.00498775);(123.983092,0.00490561);(124.018369,0.00463411);(125.956953,0.00328433);(127.784519,0.00501268);(128.842153,0.00492736);(129.010288,0.0044031);(136.137013,0.00552693);(136.728333,0.00549099);(136.974227,0.0059267);(138.368966,0.0055719);(140.493703,0.00415583);(141.094881,0.00608273);(142.530888,0.00546326);(142.984051,0.00367864);(143.341934,0.0040127);(144.856413,0.00443851);(145.286036,0.00387659);(147.022626,0.0051909);(149.008447,0.00414752);(149.871201,0.00416291);(151.287004,0.00466323);(153.971695,0.00457138);(154.475392,0.00450096);(155.736595,0.00336978);(158.779865,0.0052493);(160.607286,0.00539323);(163.695446,0.00450185);(164.17798,0.00411739);(164.354335,0.0040314);(169.325248,0.00344102);(170.817336,0.00443039);(171.516958,0.004806);(180.338436,0.00393049);(180.435609,0.00396556);(180.652178,0.00440316);(183.011262,0.17326986);(183.370519,0.00497148);(189.684253,0.00543474);(190.239228,0.00610556);(202.870904,0.00307365);(203.960233,0.00501617);(204.053506,0.00538456);(204.116083,0.00446118);(205.781788,0.00413333);(207.29445,0.00486018);(207.995668,0.00488632);(208.975015,0.00831727);(212.053165,0.00524204);(212.078501,0.00482066);(215.20093,0.00555707);(216.484871,0.00529892);(218.559966,0.00481516);(219.556464,0.00426057);(221.025033,0.01269443);(221.039939,0.02477306);(221.058579,0.02056901);(221.07305,0.01918146);(221.088569,0.00389284);(221.121741,0.00566197);(227.951598,0.00407045);(231.86366,0.00488812);(233.234574,0.00635788);(238.34053,0.00400831);(238.890945,0.00510726);(243.179409,0.00548286);(245.554728,0.00370809);(250.358705,0.00457729);(254.125433,0.00455585);(254.567356,0.0055796);(264.951968,0.00525086);(268.942514,0.00676016);(273.17575,0.00504376);(273.255568,0.00492623);(278.919326,0.00397324);(288.075716,0.0055843);(288.784895,0.00483093);(289.8184,0.00563107);(316.788901,0.0038145);(321.837742,0.00474424);(333.192844,0.00464286);(335.633302,0.00389136);(341.186098,0.00668245);(349.240909,0.0058023);(350.52973,0.00347058);(350.605611,0.00608639);(353.610329,0.00555313);(360.600882,0.00575568);(364.521437,0.00530674);(365.623771,0.0051769);(375.569694,0.00334598);(391.30248,0.00491268);(392.304004,0.00551118);(396.914911,0.00573864);(405.314971,0.00610964);(407.331633,0.05131071);(408.333569,0.00568626);(408.678975,0.00547255);(413.324966,0.00463733);(415.433211,0.0049605);(426.699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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.70464,0.00192394);(50.80404,0.00153172);(51.07916,0.00176952);(51.812562,0.00226018);(52.121843,0.00175193);(52.84187,0.00160934);(53.088003,0.00136852);(53.12642,0.00126753);(53.6262,0.00169314);(54.074513,0.00220402);(54.221485,0.00132266);(54.459312,0.00152396);(54.58646,0.00146899);(54.595816,0.0018575);(55.054944,0.09129087);(56.035696,0.0017509);(56.050095,0.00181194);(56.790941,0.0014419);(56.965503,0.00203819);(57.070564,0.10559601);(57.488337,0.00173098);(58.460273,0.00156586);(58.52553,0.00144634);(58.528208,0.00148203);(58.653486,0.00202183);(58.887727,0.0019921);(59.061074,0.39802886);(59.113664,0.00190296);(60.258123,0.00199369);(60.648882,0.00163585);(61.011345,0.42144804);(61.738007,0.00199798);(62.019143,0.04517606);(63.007091,0.00643414);(63.359429,0.00174085);(67.05487,0.09376164);(67.473313,0.00245039);(68.105107,0.00218935);(69.070481,0.13242768);(69.342648,0.0019175);(70.174329,0.00159131);(70.329674,0.00140448);(71.086122,0.04361876);(71.719993,0.00145183);(72.447787,0.00194274);(72.451386,0.00184065);(73.047391,0.27953213);(74.047029,0.00201638);(74.050741,0.00230407);(74.590969,0.00166755);(74.736367,0.00201558);(74.778885,0.0020285);(75.026562,0.00210835);(76.078173,0.00154647);(76.712528,0.00182588);(78.289017,0.00194621);(79.021705,0.02836346);(79.054765,0.04660309);(79.619124,0.00137652);(80.666018,0.00154469);(81.034101,0.00311041);(81.070414,0.23657993);(81.226,0.00235238);(81.358427,0.00266577);(81.552658,0.00176491);(81.716696,0.00198064);(82.073793,0.00166254);(82.774342,0.00213514);(82.872981,0.00184201);(83.086012,0.10102208);(84.435167,0.0022608);(84.734715,0.00149926);(85.04013,0.00210013);(85.101642,0.0088347);(86.268775,0.00158254);(86.53133,0.00157205);(87.044665,0.0021038);(89.060123,0.06770919);(89.246627,0.00171724);(90.250315,0.00131552);(90.280766,0.00156153);(90.358155,0.00192331);(91.05476,0.04717995);(91.05777,0.40548182);(91.212301,0.0014219);(92.057445,0.01083254);(92.061372,0.00259482);(93.037114,0.00157373);(93.054001,0.00199806);(93.070314,0.16147188);(95.04973,0.00213354);(95.082518,0.0050705);(95.085895,0.53523737);(96.089199,0.02732836);(97.028309,0.00130223);(97.101516,0.05674513);(97.311466,0.00171315);(98.975698,0.11739584);(99.080748,0.00129156);(99.636879,0.00262607);(99.903023,0.00161093);(100.07629,0.0021804);(100.081003,0.00235183);(101.003516,0.02312269);(101.759518,0.00178677);(101.968413,0.00169561);(102.968666,0.00244925);(103.359289,0.00191892);(104.805652,0.00202443);(104.992578,0.02506156);(105.070113,0.12745339);(106.073831,0.00285466);(106.695684,0.00186462);(107.082092,0.01002576);(107.085803,0.38787227);(108.08912,0.01608705);(109.097244,0.0020044);(109.101413,0.33570465);(109.322152,0.00181209);(110.104842,0.01210108);(111.080541,0.00703928);(111.116908,0.00217421);(112.389798,0.00183363);(113.738591,0.00168393);(116.214468,0.00216759);(116.41125,0.0018429);(116.986015,0.0857881);(118.770588,0.00174895);(119.085667,0.31801618);(120.089038,0.01424511);(121.101286,0.35409254);(122.104573,0.01510563);(123.080053,0.00140907);(123.116864,0.1009373);(124.119663,0.00256896);(124.409588,0.00174093);(125.096244,0.00829952);(129.069626,0.00148794);(131.085312,0.00180713);(132.958236,0.01263898);(133.101135,0.26995341);(134.020531,0.00207899);(134.10442,0.01476076);(134.955919,0.00400497);(134.996315,0.01138957);(135.080378,0.00308458);(135.116851,0.24261717);(136.120096,0.01319052);(137.132303,0.01982859);(143.084734,0.00184979);(144.958245,0.0017731);(145.100969,0.02747406);(146.431192,0.00199869);(146.975688,0.00249442);(147.044053,0.00182546);(147.116767,0.24092477);(148.120005,0.01517245);(148.971745,0.26791079);(149.02342,0.00720126);(149.044704,0.04955449);(149.126469,0.00184616);(149.132395,0.14772653);(149.971697,0.00495485);(150.06246,0.00181439);(150.13593,0.00401159);(150.950868,0.03437466);(150.968401,0.0292723);(151.074819,0.00191288);(151.111824,0.00234177);(152.95107,0.00379664);(153.090746,0.04697118);(153.959465,0.00368956);(154.122436,0.04212812);(157.100909,0.00374015);(158.01139,0.00156016);(159.116714,0.03896427);(161.096141,0.00206177);(161.132366,0.15519631);(163.073759,0.00161277);(163.147979,0.17741087);(164.151712,0.00203426);(164.529507,0.00144549);(165.090842,0.00419278);(165.265203,0.00170544);(166.982241,0.03738525);(167.055262,0.16262168);(167.106586,0.01908033);(168.300825,0.00199214);(168.961216,0.00163201);(172.11597,0.00207471);(173.01559,0.00163761);(173.132472,0.02234946);(175.148042,0.12073336);(176.151655,0.0018875);(177.163691,0.05925631);(179.142889,0.00205909);(179.239234,0.0014452);(184.226347,0.00187676);(185.13213,0.00383791);(185.961705,0.0021741);(186.878448,0.00635811);(187.147987,0.03216597);(189.163632,0.31346502);(190.167047,0.02904427);(190.571565,0.00148969);(191.179103,0.19200242);(192.182493,0.01373702);(192.961523,0.34661703);(193.121434,0.00202799);(193.256613,0.00193279);(194.999071,0.00183085);(196.169609,0.00199363);(196.957151,0.00179589);(201.163624,0.04029653);(202.720058,0.00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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.080798,0.00065148);(50.874857,0.00084043);(51.465193,0.00068931);(51.940752,0.00076288);(52.447566,0.00053215);(52.659024,0.00048006);(53.039358,0.00396813);(54.938274,0.00205584);(55.054951,0.09335426);(55.871418,0.00092011);(55.935116,0.01721956);(55.974748,0.00091229);(56.037221,0.00051988);(56.050182,0.01313231);(56.93855,0.00065977);(56.965498,0.03743458);(56.990688,0.00094023);(57.070572,0.04807763);(57.082074,0.00084872);(57.372769,0.00096624);(57.716206,0.00086305);(57.935511,0.01624526);(58.1267,0.000841);(58.166452,0.00053829);(58.327285,0.00049304);(58.592736,0.00064399);(58.632658,0.00065509);(59.049993,0.0014329);(59.059629,0.0012027);(59.061073,0.13806453);(59.649513,0.00078555);(59.726019,0.00068478);(59.930859,0.00115297);(60.123273,0.00064396);(60.812776,0.0006035);(60.891539,0.00072868);(61.005734,0.00055779);(61.01134,0.23261621);(61.533122,0.00065851);(61.808441,0.00068604);(62.019145,0.04133099);(62.713179,0.00063164);(62.990207,0.00148593);(63.007125,0.00757703);(63.026978,0.00136879);(63.148477,0.00088088);(63.998273,0.00085175);(64.883614,0.00082101);(64.923261,0.0006277);(65.039237,0.00192341);(66.675625,0.00071678);(66.893713,0.00073975);(67.054874,0.11563134);(67.056783,0.00066407);(68.058232,0.00202546);(68.96307,0.00069544);(69.070526,0.0998183);(69.950544,0.00075181);(69.961585,0.00254442);(70.065752,0.00099112);(70.07407,0.00077808);(70.958468,0.08913642);(71.086136,0.00426506);(71.849055,0.00081907);(72.878429,0.00078948);(72.937746,0.04893158);(73.047429,0.09911853);(73.962577,0.00069275);(74.380438,0.00051901);(75.026526,0.00212081);(75.349086,0.000651);(75.945978,0.00067007);(77.459051,0.00061856);(78.281735,0.00066578);(79.021678,0.01865784);(79.054789,0.0761627);(79.923349,0.0006737);(80.053596,0.00056318);(80.058222,0.0005363);(80.417124,0.00065967);(80.458916,0.00090176);(80.522134,0.00079173);(80.969797,0.00068951);(81.070394,0.14065575);(81.605636,0.00061229);(82.073641,0.00233381);(82.801777,0.00065472);(83.049652,0.00141109);(83.086035,0.03654062);(83.358376,0.00060696);(83.540069,0.00072838);(86.309762,0.00085386);(88.968893,0.01643151);(89.060097,0.00153543);(89.122529,0.00075313);(89.940452,0.00099897);(90.9481,0.02138);(91.054664,0.09101108);(91.057789,0.1810775);(91.103518,0.00087885);(92.057655,0.00729905);(93.054703,0.00160478);(93.067174,0.00113345);(93.070285,0.15692034);(93.475305,0.00092944);(93.738304,0.00074677);(93.927637,0.00085983);(94.073694,0.00376169);(94.808493,0.00107147);(95.049503,0.01080473);(95.085892,0.23056731);(95.089132,0.00110596);(96.089249,0.01134422);(96.828558,0.00060714);(97.064976,0.00079401);(97.101573,0.0075131);(97.857428,0.00065481);(98.975706,0.08548252);(100.290306,0.00063461);(102.656863,0.00077926);(102.968821,0.0007749);(103.95712,0.00071925);(105.070161,0.14324423);(105.588993,0.00082158);(105.917133,0.00104788);(106.073486,0.0064556);(106.9148,0.00081719);(107.082131,0.0012152);(107.085805,0.20297664);(107.279703,0.00076391);(108.089143,0.01509877);(109.064979,0.00542927);(109.101423,0.09609472);(110.104789,0.00189158);(111.080625,0.00083678);(114.641758,0.00090044);(116.986041,0.06376253);(117.07013,0.01001348);(118.047735,0.00070782);(118.679448,0.00089095);(119.085681,0.19548161);(119.970546,0.00055496);(120.089077,0.01395218);(120.330433,0.00077613);(120.940567,0.00797229);(120.978958,0.00236172);(121.064669,0.00154508);(121.101301,0.11136963);(121.145642,0.00069202);(122.104523,0.00522496);(122.941085,0.0017624);(123.116896,0.0123124);(124.541427,0.00084254);(124.935838,0.00075542);(129.394425,0.00062836);(129.607356,0.00085793);(130.962289,0.00093867);(131.085522,0.02913701);(131.59067,0.00073495);(131.961359,0.01224496);(132.958263,0.08257992);(133.095888,0.00107971);(133.101117,0.12503417);(133.948187,0.00532181);(134.104572,0.00777307);(134.956316,0.0027753);(134.996352,0.02070602);(135.080209,0.00357702);(135.116837,0.05125202);(138.951065,0.00349549);(139.490855,0.00097862);(143.085493,0.00173067);(144.958409,0.00235808);(145.101024,0.02957504);(146.230889,0.00074239);(146.974833,0.01653148);(147.116727,0.08708662);(147.974437,0.00218861);(148.119873,0.00168071);(148.971765,0.19868336);(149.023404,0.00064678);(149.044538,0.00367223);(149.132374,0.01359659);(149.971803,0.01374606);(150.136063,0.00067031);(150.950905,0.01209174);(150.968681,0.10806092);(151.119958,0.00069741);(151.958707,0.0025832);(152.951646,0.00410417);(152.967672,0.00650543);(153.091237,0.00149802);(153.959235,0.02516831);(153.966604,0.00215211);(155.085495,0.0008306);(155.95439,0.00426817);(157.10098,0.00289562);(159.11673,0.02148358);(161.132438,0.03071993);(162.136373,0.00082621);(163.147823,0.00587493);(165.49696,0.00092797);(166.982112,0.03983397);(167.055451,0.02978446);(167.971908,0.00067913);(168.961772,0.00114645);(169.03498,0.00078319);(170.962142,0.00083705);(171.117232,0.00068552);(172.746994,0.00090901);(173.132264,0.00389476);(174.653417,0.00052329);(175.148028,0.00915883);(175.279896,0.00091437);(175.308307,0.00088888);(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| |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (51.177925,0.00007863);(51.258437,0.00008623);(52.16339,0.00006817);(52.286227,0.00010117);(52.949922,0.00007701);(53.939726,0.00007247);(54.498079,0.00007344);(56.012443,0.00008709);(56.289225,0.00008629);(56.294417,0.00008786);(57.136205,0.00009569);(57.366911,0.00008802);(57.460612,0.0000714);(57.977778,0.00008489);(59.567429,0.0000794);(61.289237,0.00007858);(61.472323,0.00009443);(61.591469,0.00009513);(61.645292,0.00007059);(61.981539,0.00008901);(61.983596,0.00010451);(61.986892,0.00029402);(63.934048,0.00009514);(64.487761,0.00010218);(66.20703,0.00008751);(66.605851,0.00007724);(68.42474,0.00008251);(69.279504,0.0000897);(74.568281,0.00008683);(75.856666,0.00007798);(76.19278,0.00009197);(76.647318,0.00007535);(76.656679,0.00009608);(78.342286,0.00009371);(78.588659,0.00011623);(79.50975,0.0000878);(79.69751,0.00010205);(84.223865,0.00009767);(84.461571,0.00008212);(84.464577,0.00006653);(84.950599,0.00011032);(89.211484,0.00006578);(90.008318,0.00008521);(90.160848,0.00009311);(91.073234,0.00010795);(91.084037,0.0000814);(95.811737,0.00008608);(97.281594,0.00010032);(97.36154,0.00009145);(97.466397,0.00009153);(98.565252,0.00008282);(99.035197,0.00008082);(102.070282,0.00009653);(103.845354,0.00010139);(111.452548,0.0000694);(112.997315,0.00007891);(113.594078,0.00009824);(113.966866,0.00011754);(113.995034,0.00006828);(116.678868,0.00010819);(117.432245,0.00006852);(119.796398,0.00009929);(121.062709,0.00012208);(125.454272,0.00008837);(128.142025,0.00009752);(128.934056,0.00008588);(131.836297,0.0001121);(135.698501,0.00009935);(135.871502,0.00007024);(136.727321,0.00010662);(138.245729,0.00009625);(138.325413,0.00010833);(139.308014,0.00009692);(139.330961,0.00009106);(144.936414,0.00007113);(145.310888,0.00011744);(155.481447,0.00007565);(160.198039,0.0000937);(160.770098,0.00008181);(160.807206,0.00010563);(161.409975,0.00008177);(163.071278,0.00014235);(171.738527,0.00010325);(173.521489,0.0001028);(176.778266,0.00008865);(189.927924,0.0001019);(191.355552,0.00010019);(192.877537,0.00010598);(193.558716,0.00008172);(194.368577,0.00011428);(194.572605,0.00009903);(214.313638,0.0030213);(214.331137,0.00334558);(219.146824,0.00009572);(229.465908,0.00010185);(229.633489,0.00007832);(234.914365,0.00009264);(245.191294,0.00009945);(249.118077,0.00009361);(256.101387,0.00008331);(261.455728,0.00011343);(262.990891,0.00008777);(265.030496,0.00008124);(265.756303,0.00009613);(270.192967,0.00008623);(279.982969,0.00009383);(283.642715,0.00009342);(294.428132,0.00007548);(305.132872,0.00010712);(306.188219,0.00010065);(312.669414,0.00010277);(318.215359,0.00010143);(322.210823,0.00009432);(326.464063,0.00010397);(329.730692,0.00008113);(332.930483,0.00011124);(338.303647,0.00008116);(339.201063,0.00010848);(346.900329,0.00007738);(351.964481,0.00010774);(374.990517,0.00008614);(411.289064,0.00008006);(423.330571,0.00011298);(423.530123,0.00010791);(436.663339,0.00011032);(439.637982,0.0000937);(452.691503,0.00015825);(453.337153,0.0042758);(454.340949,0.00670796);(455.292988,0.00408785);(455.352984,1.0);(456.356389,0.31488583);(457.359463,0.03551247);(457.394363,0.00034289);(458.034613,0.00013343) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.041675,0.00026642);(50.633516,0.00023495);(50.69881,0.00028855);(50.900484,0.000236);(51.481047,0.00023576);(51.512177,0.00025112);(51.590059,0.00020087);(51.62765,0.00017108);(52.880684,0.00017552);(52.961884,0.00020669);(53.717764,0.00023538);(53.750935,0.00023666);(53.854961,0.00023691);(53.956774,0.00023315);(54.045374,0.00024269);(54.174014,0.00017713);(54.494201,0.00025807);(54.669533,0.00017825);(54.965707,0.00023447);(54.983224,0.00017649);(55.695902,0.00028571);(55.728185,0.00020043);(56.221928,0.000238);(56.647399,0.00025293);(56.714393,0.00028752);(56.81807,0.00021524);(59.101447,0.0001739);(59.859249,0.00022211);(60.071736,0.00020037);(60.813367,0.00017788);(61.634096,0.00020854);(62.364605,0.00026674);(63.343086,0.00023808);(63.815351,0.00023176);(64.26583,0.00026215);(65.572088,0.00025415);(66.544736,0.00020748);(68.907026,0.00022404);(69.513465,0.00020507);(71.861249,0.00016603);(72.723233,0.00021978);(72.836773,0.00026511);(75.123374,0.00020544);(76.011489,0.00020632);(76.161071,0.00018875);(80.359144,0.00018344);(82.545801,0.00028654);(83.822852,0.00020512);(83.914289,0.00018836);(85.649954,0.00023684);(86.049333,0.00026285);(88.913241,0.0002562);(90.35439,0.00028231);(90.392532,0.00019277);(93.053628,0.00020072);(94.304146,0.0002788);(94.625512,0.00025544);(96.494799,0.00020892);(97.74389,0.0002038);(102.990411,0.00023988);(104.650518,0.00020281);(105.099595,0.00023489);(106.448824,0.0001982);(112.419043,0.00019182);(112.860467,0.00024138);(113.871629,0.00026571);(115.312581,0.00024773);(117.775943,0.00025283);(119.095022,0.00020436);(121.875918,0.0002331);(123.065791,0.00019538);(123.13448,0.00024638);(126.719732,0.00022991);(127.313559,0.00028677);(127.685052,0.00025547);(136.761853,0.00027117);(138.471181,0.00023342);(138.789997,0.00018573);(152.268605,0.00022694);(152.506872,0.00026932);(153.617232,0.00023488);(158.920108,0.00024543);(163.42806,0.00022644);(163.741419,0.00020917);(168.627075,0.00024064);(169.848644,0.00023324);(170.628008,0.00026948);(177.426438,0.00027752);(179.306118,0.0002428);(208.014293,0.00028412);(214.321456,0.01127664);(230.899857,0.00021742);(230.973972,0.00020475);(231.679816,0.00024286);(233.565305,0.00022611);(240.158957,0.00022527);(241.160686,0.00024946);(242.343388,0.00023331);(245.48043,0.00022583);(249.644625,0.0002603);(258.123944,0.00019225);(264.789423,0.00021772);(265.261711,0.0002674);(266.481726,0.00024842);(268.127408,0.00023897);(271.692507,0.00022744);(272.846404,0.0002627);(280.514138,0.00032884);(280.817764,0.00027768);(283.435256,0.00018465);(303.791769,0.0002612);(316.909296,0.00024855);(317.662202,0.00025897);(337.528396,0.00022745);(340.391797,0.00023594);(342.931047,0.00020887);(349.969447,0.00019747);(363.93578,0.00027617);(371.932884,0.00026428);(378.716094,0.00027805);(393.224482,0.00030102);(407.390202,0.00022286);(413.19899,0.00025042);(432.023601,0.00026404);(443.238202,0.00023256);(452.699669,0.00031501);(453.337114,0.00176977);(454.340815,0.00699076);(455.352986,1.0);(456.356404,0.31508328);(457.359469,0.03154517);(458.024832,0.00079759) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.406791,0.00030803);(50.47198,0.00025034);(50.47827,0.00033615);(50.63879,0.00031331);(50.750531,0.00033076);(51.611095,0.00027403);(52.12302,0.00031495);(52.123959,0.00027482);(53.208775,0.00027436);(56.062269,0.00027387);(57.063057,0.00030067);(58.576838,0.00026532);(59.595325,0.00027581);(59.961067,0.00028069);(60.384589,0.00021846);(61.986874,0.000288);(62.054475,0.00038381);(62.13669,0.00032003);(63.941156,0.00023904);(64.087719,0.00033351);(64.089035,0.00072062);(64.26107,0.00036527);(67.845894,0.00028638);(70.255268,0.00030564);(70.894102,0.00034791);(71.631108,0.0003007);(71.983718,0.00032412);(73.727029,0.00025123);(74.471187,0.00029685);(75.364659,0.00035064);(75.677727,0.00032309);(75.682671,0.00035676);(76.021479,0.00029918);(76.339895,0.00026951);(76.870511,0.00031636);(78.622154,0.00035238);(80.04483,0.0002574);(80.944726,0.00026855);(81.659103,0.00031554);(82.030813,0.0002628);(82.321911,0.00026656);(83.788975,0.00025768);(83.939336,0.00028598);(84.020553,0.00032539);(87.062815,0.00027135);(87.120669,0.00035641);(88.002893,0.0002169);(88.336725,0.00028323);(88.670092,0.00031844);(89.33361,0.00032419);(89.829424,0.00032855);(91.539782,0.00021128);(93.547131,0.00033594);(93.563212,0.00034058);(94.206375,0.00024047);(94.337529,0.0003015);(97.28228,0.00031441);(100.716528,0.00032529);(101.314658,0.00025871);(102.331055,0.00033845);(102.675827,0.00025922);(103.872548,0.00032173);(106.716476,0.00029758);(107.297001,0.00031322);(109.263835,0.00026651);(110.214884,0.00028612);(111.258837,0.00028842);(111.751401,0.00031343);(113.023474,0.00024381);(119.560942,0.00026379);(121.091675,0.00028687);(126.847036,0.00025959);(129.422236,0.00027496);(138.507702,0.000298);(153.564264,0.00033724);(154.492229,0.00031753);(155.259692,0.00028346);(167.818411,0.00027349);(169.558452,0.00031233);(174.107941,0.00026761);(175.061907,0.00026851);(175.364698,0.00025387);(178.598115,0.00033937);(182.449891,0.00026887);(187.379599,0.00024944);(191.072477,0.00032947);(192.849639,0.00034501);(196.471308,0.00031443);(206.51089,0.00035581);(208.57415,0.00025412);(221.127207,0.00088673);(221.138208,0.00277786);(232.934266,0.00031788);(254.673145,0.00034092);(267.733544,0.00034818);(279.18235,0.00026697);(290.819653,0.00033232);(299.0539,0.0003232);(301.852942,0.00039138);(309.050363,0.00030147);(326.648692,0.00031643);(329.703471,0.00038924);(332.484327,0.00024921);(344.138012,0.00025285);(366.644413,0.00035123);(399.819807,0.00033884);(407.332108,0.00436486);(416.903845,0.00037183);(419.918672,0.00036746);(453.335781,0.0006655);(454.341073,0.00258228);(455.353004,1.0);(456.356436,0.31040371);(457.359304,0.03708699);(458.029475,0.00035266);(459.227247,0.00033152) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (51.501311,0.00078864);(51.926246,0.00096174);(52.388006,0.00077496);(52.913474,0.00074566);(53.568834,0.00072782);(54.173486,0.00160201);(55.055038,0.01157887);(55.956694,0.00086352);(56.154263,0.0017675);(57.034261,0.00224272);(57.07067,0.05414819);(58.544213,0.0016577);(59.049943,0.01061645);(59.061171,1.0);(60.058161,0.0013581);(60.06451,0.01151175);(60.541126,0.00086084);(61.011452,0.06813168);(62.019253,0.04026263);(65.704043,0.00151878);(67.054969,0.01792609);(69.070593,0.03135566);(71.049869,0.00285062);(71.086265,0.04318102);(73.029015,0.00246667);(73.06552,0.00111461);(73.654514,0.00074201);(77.753517,0.00074925);(79.0219,0.05052048);(79.054869,0.00369156);(81.019078,0.01157387);(81.070527,0.10830748);(83.049776,0.00089711);(83.086152,0.03870102);(84.693083,0.00075382);(85.065392,0.00389668);(85.101736,0.02232391);(87.044642,0.02211101);(89.060306,0.12901352);(90.06359,0.00143853);(91.054792,0.00439033);(91.0578,0.00124736);(93.070435,0.05793194);(93.37584,0.00095632);(94.026861,0.00216105);(95.086061,0.33923251);(96.089391,0.0194339);(97.065334,0.00656812);(97.101683,0.03137994);(98.976052,0.01469258);(99.044662,0.00150145);(99.080968,0.0033352);(99.845497,0.00098574);(101.003555,0.01675171);(101.060132,0.00224062);(103.03923,0.00097178);(104.992784,0.02474486);(105.070289,0.03211642);(107.085979,0.14726153);(107.967169,0.00329402);(108.089283,0.00533489);(109.101614,0.19477917);(110.104907,0.0111602);(110.94337,0.00176463);(111.04432,0.00097632);(111.080859,0.01473656);(111.117136,0.00561761);(113.096288,0.00143092);(116.642677,0.00081639);(116.986237,0.01709056);(119.085844,0.09741544);(120.069807,0.00079881);(120.089234,0.00190991);(121.06511,0.06021164);(121.096787,0.00231352);(121.101512,0.18937691);(122.104695,0.01054611);(123.117123,0.08698455);(124.120504,0.00220861);(125.096312,0.00899206);(126.127792,0.00122159);(128.262708,0.0007372);(131.070466,0.00152498);(131.085681,0.00677242);(133.0861,0.0437133);(133.101382,0.09349865);(134.104751,0.00690709);(134.996673,0.02021848);(135.080392,0.00627838);(135.117033,0.15588661);(135.755059,0.00071548);(136.120378,0.0101302);(137.09627,0.00379403);(137.132581,0.03535961);(139.07545,0.00118338);(139.111777,0.00220069);(141.091501,0.00077736);(145.101196,0.02950164);(146.273427,0.00195007);(147.080462,0.00557782);(147.116955,0.08085312);(147.122621,0.00068563);(148.12017,0.0043878);(148.955691,0.00107251);(148.972001,0.00460755);(149.096183,0.00541936);(149.132601,0.14256804);(150.135964,0.01527091);(150.951102,0.01593488);(151.111875,0.00320815);(151.148086,0.00338745);(152.989113,0.0011407);(153.007143,0.0017176);(153.090993,0.00717286);(153.127337,0.00132864);(154.122532,0.00104827);(154.800938,0.00070472);(154.968488,0.00106752);(158.011254,0.01045931);(159.116902,0.03837847);(160.006543,0.0018592);(160.120216,0.00406993);(161.096281,0.00269027);(161.132607,0.08980465);(162.135709,0.0092335);(163.111802,0.00458363);(163.123124,0.10327666);(163.148209,0.34548518);(164.126681,0.00238851);(164.151715,0.04238695);(164.966902,0.00118541);(165.091156,0.02935936);(165.127588,0.00915048);(165.164179,0.00079932);(167.143431,0.00088926);(168.917623,0.00347568);(168.961868,0.00330518);(170.117208,0.00103465);(170.914153,0.00073669);(171.117128,0.00202468);(172.026829,0.00927605);(173.132606,0.03639703);(174.006093,0.0042847);(175.148282,0.10774347);(175.977247,0.00239524);(176.021648,0.01005241);(176.151607,0.00932448);(176.96735,0.11235799);(176.989317,0.01558233);(177.091094,0.00190756);(177.127451,0.0156931);(177.156185,0.00162303);(177.163882,0.14504974);(177.967749,0.00396372);(178.017407,0.0010578);(178.167452,0.01377376);(179.143214,0.04707238);(180.146712,0.00233513);(180.175148,0.00101668);(181.158916,0.0048601);(185.132638,0.001389);(186.620317,0.00188574);(186.927903,0.01236023);(187.148393,0.07733384);(188.021811,0.002868);(188.151594,0.00275432);(188.916381,0.00671446);(188.924805,0.00889061);(188.967015,0.00253904);(189.126827,0.00097181);(189.1639,0.21988315);(190.167355,0.03510125);(190.96679,0.00097034);(191.106938,0.00269022);(191.142895,0.00108998);(191.179622,0.18219068);(192.183019,0.02766289);(192.961836,0.07689193);(193.122398,0.00108731);(193.158971,0.00854373);(194.957573,0.00091175);(194.977996,0.01594541);(195.000034,0.03821819);(196.169133,0.00103171);(197.974778,0.01052883);(199.026713,0.00346976);(199.148645,0.00432704);(201.164007,0.06817118);(202.167371,0.00974904);(203.179602,0.28547716);(204.18288,0.05078387);(204.962301,0.02219345);(205.158931,0.02977679);(205.195326,0.04784472);(206.198247,0.00190863);(206.926461,0.02342568);(206.977955,0.08295858);(206.988624,0.00525212);(207.054134,0.00424825);(207.174488,0.05241991);(207.978238,0.0044002);(208.130637,0.00158923);(208.177995,0.00365523);(209.11703,0.00118872);(209.974829,0.00143521);(210.185361,0.02665721);(210.972452,0.04265645);(211.188785,0.02564492);(212.164614,0.00373257);(212.1918,0.00639033);(212.924691,0.00481408);(213.0104,0.00070772);(213.164156,0.00349255)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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (52.239449,0.00076027);(55.055032,0.05297853);(55.172008,0.00088717);(56.965641,0.01577992);(57.03432,0.00372135);(57.070673,0.09655359);(59.049941,0.00936203);(59.061163,1.0);(59.246556,0.00078393);(60.058215,0.00137931);(60.064515,0.0130513);(60.386211,0.0020513);(60.505848,0.00191515);(61.011444,0.14906909);(62.019249,0.0821158);(63.022708,0.00082196);(65.191413,0.00180452);(65.666208,0.0008887);(66.773214,0.00188691);(67.054987,0.0748898);(69.034318,0.00128361);(69.070621,0.09470838);(70.065859,0.00286278);(71.049876,0.01005732);(71.086248,0.05756142);(72.937884,0.00352542);(73.029104,0.00323116);(73.06553,0.00091579);(79.021861,0.04858028);(79.054861,0.04638962);(81.019209,0.00984627);(81.070523,0.22773945);(81.911141,0.00194169);(82.073837,0.008564);(83.049834,0.00277088);(83.086192,0.07640231);(84.044561,0.00087245);(84.081383,0.00191852);(85.029017,0.00104159);(85.065357,0.01112077);(85.101814,0.02470611);(86.323209,0.00085677);(87.044675,0.02372429);(89.060285,0.09198636);(90.948306,0.00374022);(91.054816,0.03549687);(91.057733,0.00526862);(93.067223,0.00300033);(93.070416,0.16534371);(94.026921,0.00428224);(94.073704,0.00652822);(95.04957,0.00291361);(95.086052,0.52793017);(96.089393,0.03918411);(97.065301,0.01712141);(97.10169,0.04862032);(98.769337,0.00103269);(98.975859,0.08351619);(99.044488,0.00298117);(99.081058,0.00669666);(100.500178,0.00183337);(101.003649,0.0075257);(101.06014,0.00265683);(104.500276,0.00085006);(104.992732,0.01037136);(105.070342,0.09001393);(106.073585,0.00315929);(107.049645,0.00131661);(107.085959,0.35464715);(107.967222,0.00134673);(108.089274,0.02867982);(109.065183,0.00507084);(109.101603,0.30593105);(110.104885,0.02084509);(111.080868,0.02919183);(111.117099,0.00658907);(112.656269,0.0019526);(112.815088,0.00089632);(113.060031,0.00098613);(113.096272,0.0011885);(116.981871,0.00089781);(116.986271,0.11862506);(117.070177,0.00428645);(119.085846,0.19883264);(119.090239,0.00128358);(120.089199,0.01357763);(121.065127,0.06161658);(121.096773,0.00392095);(121.101484,0.3072782);(121.221659,0.00089785);(122.104745,0.03075269);(123.080862,0.01034198);(123.11709,0.1154472);(125.096312,0.01218332);(131.001572,0.0041275);(131.085767,0.0223468);(133.086028,0.0087647);(133.101313,0.16206547);(134.104753,0.01095316);(134.956366,0.00159808);(134.979071,0.00112713);(134.99666,0.1402158);(135.080699,0.01254159);(135.116997,0.23212566);(136.120333,0.0143443);(136.95793,0.00215626);(137.011757,0.00102334);(137.096321,0.00675115);(137.132528,0.03690075);(139.075199,0.00224694);(139.111839,0.00157565);(143.085589,0.00189888);(144.958777,0.00233169);(145.049703,0.00110496);(145.101236,0.05703078);(146.10448,0.0023222);(146.956839,0.00457673);(146.974456,0.01187078);(147.080598,0.00616219);(147.116915,0.13901877);(148.120129,0.01107882);(148.971986,0.03152202);(149.012164,0.01077894);(149.096281,0.00210828);(149.132566,0.1801106);(150.135855,0.01485737);(150.951161,0.02628925);(150.968953,0.00271069);(151.111939,0.00521592);(151.148173,0.00551125);(152.542823,0.00091906);(152.951706,0.0013776);(152.989453,0.00436734);(153.007161,0.01615436);(153.091091,0.01061111);(153.126741,0.00137829);(154.23971,0.00080133);(154.968634,0.00974495);(156.768,0.0019225);(157.101105,0.00415176);(158.011206,0.02554977);(159.065051,0.00194198);(159.116857,0.05820753);(160.006616,0.0053284);(160.120301,0.00299946);(161.096321,0.00171762);(161.132613,0.12961354);(162.006081,0.0025677);(162.135885,0.01429707);(163.027981,0.00477485);(163.111695,0.00615593);(163.123128,0.10385087);(163.148164,0.31833804);(164.126591,0.00104576);(164.151593,0.04077264);(164.967282,0.00657521);(165.091173,0.0074166);(165.127663,0.00491724);(166.982801,0.00210957);(167.055281,0.00162471);(168.917364,0.00575154);(168.961803,0.00462718);(170.011204,0.00779768);(170.914315,0.00207118);(171.117182,0.00744432);(172.006215,0.00114936);(172.026713,0.01883864);(172.52237,0.00226983);(172.94355,0.00117279);(173.132664,0.05263694);(174.006035,0.03938793);(174.022309,0.00352634);(174.136138,0.00296352);(174.990038,0.00234893);(175.148282,0.11576207);(176.001578,0.0088527);(176.021815,0.02222457);(176.151492,0.0106578);(176.967339,0.12901022);(176.989548,0.01420276);(177.127502,0.01865505);(177.16393,0.09696699);(177.224873,0.00079068);(177.967784,0.00531404);(177.993081,0.0020764);(178.017149,0.00439563);(178.167475,0.01169189);(178.946191,0.00107874);(178.963519,0.00111185);(179.143123,0.02818096);(179.954393,0.0010264);(181.644595,0.00116066);(184.02693,0.0025548);(185.132716,0.0059851);(185.961317,0.00095235);(186.042518,0.00154685);(186.92793,0.01995265);(187.111893,0.00076385);(187.148352,0.06984094);(188.021778,0.02521714);(188.151698,0.00267434);(188.915911,0.04039151);(188.924707,0.02713888);(188.967536,0.00974801);(189.006048,0.0044056);(189.127914,0.00109664);(189.16387,0.22370698);(190.017279,0.00555334);(190.037621,0.00134264);(190.16737,0.03078869);(190.527279,0.00198031);(190.954181,0.00527444);(191.000707,0.00111057);(191.1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6699,0.02346678);(309.942136,0.00201021);(313.972348,0.00099869);(314.163781,0.00391022);(315.268614,0.00463512);(316.120853,0.00215617);(318.120855,0.02396516);(318.158107,0.02330178);(318.920649,0.01201256);(318.942738,0.0144624);(319.120974,0.00217976);(319.160425,0.00143068);(319.927021,0.00138464);(320.116721,0.00348097);(320.865924,0.00130876);(320.957236,0.0018438);(321.013495,0.00121823);(322.902635,0.00212368);(322.951628,0.02987219);(323.952799,0.00232206);(324.862906,0.00088336);(336.930115,0.00120353);(337.00114,0.00783697);(337.918391,0.00110447);(337.938823,0.00401982);(338.877618,0.0029908);(338.962343,0.00130788);(339.023251,0.001442);(339.325072,0.00121603);(340.912795,0.00180419);(344.195824,0.00094905);(345.161345,0.009683);(348.325906,0.00213554);(355.932271,0.00448351);(356.843512,0.00683954);(360.838807,0.00135665);(362.877787,0.00590268);(364.876663,0.00074926);(371.16215,0.00934048);(372.078387,0.00899787);(372.166351,0.00116708);(379.162519,0.01424266);(380.887957,0.0015281);(384.688838,0.00185241);(394.354714,0.00201233);(396.07784,0.0028078);(397.112377,0.00498733);(397.171991,0.02244122);(397.766485,0.00200431);(398.176261,0.00128052);(403.200832,0.01031759);(406.844373,0.00221046);(411.362079,0.01099698);(414.088341,0.06031969);(415.092115,0.01037849);(415.182488,0.16633446);(416.185677,0.02899752);(417.138833,0.00158198);(417.184066,0.00275321);(429.197897,0.00794363);(433.192873,0.08776106);(434.195672,0.01540063);(435.14831,0.00133531);(442.880947,0.000885);(445.193481,0.00360512);(447.208479,0.00212667);(447.346447,0.0301029);(448.351239,0.00163334);(451.20432,0.0033784);(456.337223,0.00553234);(456.45429,0.00247404);(457.314381,0.00326951);(457.349449,0.0775872);(458.352526,0.01379819);(458.971851,0.0056016);(459.326491,0.0616232);(459.357486,0.02108316) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Apple | Fruit, Pomes | Publications | Show | |
| Bilberry | Fruit, Berries | Publications | Show | |
| Common oregano | Herbs and Spices | Publications | Show | |
| Common persimmon | Fruit, Tropical fruits | Publications | Show | |
| Common sage | Herbs and Spices | Publications | Show | |
| Common thyme | Herbs and Spices | Publications | Show | |
| Guava | Fruit, Tropical fruits | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show | |
| Pear | Fruit, Pomes | Publications | Show | |
| Rosemary | Herbs and Spices | Publications | Show | |
| Star fruit | Fruit, Tropical fruits | Publications | Show | |
| Sweet basil | Herbs and Spices | Publications | Show | |
| Sweet cherry | Fruit, Drupes | Publications | Show | |
| White sage (Salvia apiana) | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available