Prunin
precursor
Showing entry for Prunin
Identification
- PhytoHub ID
- PHUB000388
- Name
- Prunin
- Systematic Name
- Not Available
- Synonyms
- Naringenin 7-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 434.397
- Monoisotopic Mass
- 434.121296908
- Chemical Formula
- C21H22O10
- IUPAC Name
- 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- DLIKSSGEMUFQOK-RGHIGTIISA-N
- InChI Identifier
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14?,16-,18-,19+,20-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Prunin
Calculated Properties
- Solubility (ALOGPS)
- 1.53e+00 g/l
- LogS (ALOGPS)
- -2.45
- LogP (ALOGPS)
- 0.17
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 166.14
- Refractivity
- 103.4342
- Polarizability
- 42.85062565534151
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923437586574
- pKa (strongest acidic)
- 8.579384760542238
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Flavanones", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.300319,0.0000523);(50.331338,0.00005489);(52.050084,0.00002721);(52.578752,0.00006636);(52.744278,0.00004792);(53.247165,0.0000395);(53.477397,0.00004909);(53.642557,0.0000473);(54.596538,0.00005613);(55.167536,0.00005403);(55.685906,0.00002687);(55.826412,0.00005366);(56.046246,0.000053);(56.123158,0.00004789);(56.654372,0.00004724);(56.950697,0.00003107);(58.042876,0.0000609);(58.269695,0.00004969);(58.33182,0.00004694);(58.337885,0.00004679);(58.629817,0.00003018);(58.705576,0.00004886);(58.709931,0.00004285);(59.718751,0.00004487);(60.417176,0.00003752);(60.664196,0.00005642);(60.913034,0.00005089);(61.227726,0.00004658);(61.598751,0.00004708);(62.275793,0.00004816);(62.371977,0.00005015);(63.017984,0.00004691);(65.000643,0.00011865);(65.002352,0.00012447);(65.155922,0.00005522);(65.285658,0.00004951);(65.759292,0.00004804);(66.27146,0.00005277);(67.704989,0.0000557);(68.415639,0.00005396);(68.512586,0.00005756);(69.128423,0.00006011);(70.042621,0.00005667);(70.157192,0.00005458);(70.896095,0.0000499);(71.239426,0.0000363);(72.27711,0.0000456);(72.313064,0.00005283);(72.442295,0.00005056);(72.986532,0.00005195);(73.535322,0.00005223);(73.932373,0.000056);(74.389451,0.00005223);(75.326242,0.00003267);(75.896718,0.00005132);(76.146833,0.00005194);(76.800572,0.00005023);(77.240325,0.00006213);(77.478416,0.00005895);(78.862212,0.00005241);(78.864956,0.00004925);(79.544982,0.00005555);(81.911576,0.00005868);(82.39013,0.00005263);(82.932092,0.00009204);(82.960832,0.00004569);(83.583493,0.00004608);(86.024699,0.00003911);(87.030523,0.00002592);(87.833233,0.00004666);(88.509061,0.00004955);(89.402386,0.00004315);(89.517941,0.00005891);(89.872063,0.00005145);(90.014524,0.00004288);(90.255004,0.00005415);(90.258379,0.00005202);(91.104198,0.00006362);(93.03325,0.00407624);(93.084681,0.0000574);(93.921126,0.00002811);(95.129902,0.00005927);(95.358055,0.00004818);(96.900362,0.00005859);(97.29392,0.00005168);(97.383207,0.00005349);(97.616675,0.0000523);(99.616178,0.00005591);(99.771207,0.00004819);(100.75405,0.00005877);(101.670525,0.00004554);(102.257547,0.00005368);(102.932667,0.00004628);(103.446145,0.00005034);(103.752286,0.00005365);(104.334022,0.00003516);(106.762847,0.00005341);(106.773611,0.00008608);(106.774793,0.00009512);(107.209641,0.00005026);(107.343107,0.00005273);(107.675219,0.00004956);(107.852778,0.00006191);(110.620736,0.00003056);(110.74572,0.00005733);(112.339936,0.00004402);(112.619093,0.00004921);(112.984555,0.00006176);(114.363807,0.00004391);(117.571788,0.0000302);(117.777277,0.00006131);(118.002932,0.00005074);(119.049048,0.00398421);(119.417819,0.00004791);(119.78893,0.00003485);(120.073545,0.00005041);(120.314975,0.00005177);(120.802187,0.00005734);(122.028419,0.00005669);(124.900231,0.00004915);(125.022827,0.00009649);(126.711957,0.00005417);(127.581893,0.0000545);(129.380341,0.00005003);(129.703748,0.00005668);(130.783377,0.00005858);(133.952395,0.00004835);(135.931014,0.00005224);(138.129667,0.00004963);(138.473902,0.00005288);(142.665303,0.00005611);(143.679777,0.0000473);(144.560353,0.00002911);(147.558794,0.00004697);(151.002565,0.03149705);(152.006004,0.00161831);(155.158862,0.00003872);(156.371161,0.00005138);(156.934871,0.00005101);(160.262518,0.00004179);(161.904422,0.0000325);(163.624631,0.00005256);(164.109934,0.00004749);(165.018254,0.00033631);(168.066402,0.00005737);(168.383866,0.00005124);(169.01382,0.0000541);(175.002772,0.00674697);(176.006088,0.00003961);(176.608423,0.00006085);(177.018478,0.00538957);(178.021624,0.00004808);(184.698448,0.00005387);(185.459391,0.0000581);(186.12166,0.00005203);(187.472747,0.00005746);(189.443961,0.00005757);(191.577184,0.00005271);(193.013454,0.00421794);(198.048809,0.00003519);(199.409901,0.00004339);(205.013637,0.00071659);(207.119719,0.00003428);(209.074959,0.0000336);(213.887514,0.00003109);(214.384244,0.00218334);(214.394321,0.00138906);(214.399411,0.00151409);(219.02953,0.00034012);(226.075318,0.00004866);(228.006496,0.00005882);(230.605872,0.000049);(234.520723,0.00003038);(234.982287,0.00005075);(237.689527,0.00005265);(238.06383,0.00005117);(240.02244,0.00005677);(245.356945,0.00006332);(246.628751,0.00005796);(249.56351,0.00005136);(254.056101,0.00004354);(254.623703,0.00005034);(256.881407,0.00005151);(258.927341,0.00003702);(260.380074,0.00005655);(268.037782,0.00035819);(268.2745,0.00003972);(269.045133,0.00194578);(269.838212,0.00012804);(270.049703,0.00021437);(270.658121,0.00005759);(271.034869,0.00017251);(271.060988,1.0);(272.064524,0.1499414);(272.292085,0.00013302);(272.311174,0.00005573);(273.066698,0.01160822);(277.695431,0.00005586);(279.527961,0.00004591);(279.876579,0.00006539);(285.07665,0.00053228);(290.085834,0.00005444);(291.202011,0.00006105);(291.576768,0.0000545);(295.060854,0.01467933);(296.064399,0.00224149);(296.523079,0.00005742);(296.863835,0.00004062);(301.161673,0.00005146);(313.071942,0.02498448);(314.075009,0.00428071);(315.075955,0.00006029);(320.055088,0.0000518);(321.090353,0.0000563);(323.479964,0.00005549);(325.071734,0.00120859);(325.210503,0.00003959);(337.072455,0.00010129);(338.852707,0.00005343);(353.371712,0.00004622);(358.3201,0.00004875);(358.457806,0.00005654);(373.092725,0.00006284);(374.728199,0.00004069);(376.881235,0.00005676);(383.939925,0.00005943);(386.079455,0.00005872);(388.791899,0.00004808);(391.171408,0.00005907);(391.58027,0.00004935);(409.52088,0.00005962);(410.210993,0.00005179);(420.988525,0.00003343);(422.183692,0.00006846);(424.075919,0.00003332);(430.001265,0.0000613);(431.097976,0.00897386);(432.101781,0.00477765);(433.113355,0.00420474) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.237914,0.00005761);(51.338214,0.00004972);(51.881267,0.00003384);(51.887541,0.00007311);(52.160736,0.00008463);(52.183161,0.00002862);(52.352369,0.00007626);(52.632515,0.00006904);(53.177489,0.00007234);(53.54737,0.00005965);(54.372882,0.00006702);(55.049934,0.00004535);(55.186224,0.00004412);(55.418245,0.0000707);(57.070632,0.00102758);(57.473171,0.00003836);(58.130054,0.00007567);(58.185344,0.00005408);(58.714853,0.00005203);(59.061126,0.00929055);(59.10526,0.00007629);(59.489095,0.00002937);(59.532515,0.00003404);(59.858472,0.00003466);(61.011381,0.00019462);(62.019183,0.00056762);(62.144902,0.00006901);(63.522069,0.00007038);(63.669077,0.00003838);(64.897658,0.00007454);(64.919398,0.00007231);(65.430353,0.00004146);(65.836492,0.00007335);(66.577147,0.00006888);(67.514027,0.00004512);(67.63895,0.00054565);(67.88823,0.00008617);(67.890016,0.00052779);(68.14128,0.00008939);(68.1437,0.00005987);(68.23556,0.00006688);(68.394741,0.00003696);(69.858617,0.00003058);(69.887457,0.00006218);(69.950216,0.00003108);(71.194716,0.00003308);(72.191564,0.00007839);(73.989986,0.00007851);(74.786823,0.00005584);(75.518052,0.00007381);(76.124714,0.00007609);(76.195654,0.00006746);(77.123985,0.00006866);(77.443231,0.00004189);(77.692909,0.00005497);(77.89448,0.00002777);(78.172424,0.00003474);(79.021827,0.00269074);(80.95895,0.0000645);(80.964071,0.00007199);(82.479664,0.00008576);(84.540559,0.00007041);(85.028947,0.00278065);(85.503921,0.00007034);(85.947962,0.00003731);(87.005476,0.00007295);(87.309214,0.00008004);(87.487157,0.00008126);(88.90301,0.00003806);(89.060222,0.00268221);(89.096998,0.00007614);(89.687251,0.00008037);(89.705937,0.00003066);(90.277677,0.00007536);(91.329787,0.00007576);(91.694896,0.00014315);(92.030866,0.00007392);(93.485946,0.00006371);(93.721241,0.00007358);(93.94109,0.00007651);(94.453987,0.00006895);(94.766658,0.00006833);(97.028804,0.00016626);(97.064883,0.00007517);(97.875313,0.00008);(97.893718,0.00006331);(98.558488,0.00008456);(98.997616,0.00004679);(100.33149,0.00006205);(101.627672,0.00007738);(103.680416,0.00003534);(104.541385,0.0000583);(107.364634,0.00003019);(107.614022,0.00007536);(108.433769,0.00002967);(116.43927,0.0000834);(116.489924,0.00004136);(117.51872,0.00004133);(120.508172,0.00007255);(121.065055,0.00017338);(122.06731,0.00008526);(122.670132,0.00008474);(124.812587,0.00008814);(127.039101,0.00052527);(129.593191,0.00003269);(129.982475,0.00002979);(131.070609,0.00008147);(132.976403,0.0000636);(133.085923,0.00184742);(134.40238,0.00007691);(134.988802,0.00004767);(139.488908,0.00004096);(143.967245,0.0000803);(145.049445,0.00023298);(145.995629,0.00007029);(146.86846,0.00004654);(147.0441,0.00556909);(147.116785,0.00042431);(147.552126,0.00007461);(148.047621,0.00004113);(149.457689,0.00006157);(152.319475,0.00004579);(153.018228,0.016893);(154.021695,0.00046757);(154.122559,0.00072718);(155.996143,0.00004936);(156.137665,0.00005302);(160.900103,0.00004618);(164.751661,0.00003261);(165.523025,0.00006627);(168.839722,0.00005651);(171.028819,0.00428334);(171.14918,0.00082974);(172.032196,0.0000753);(175.460171,0.00008075);(176.989438,0.00096485);(177.35454,0.0000721);(177.36349,0.00006917);(179.034215,0.00049655);(180.978437,0.00057187);(183.212348,0.00007786);(183.5453,0.00003591);(184.762256,0.00009806);(184.914529,0.00007083);(185.961688,0.0000648);(187.951171,0.00008002);(188.002631,0.00006403);(190.30556,0.00007956);(192.961748,0.0038551);(192.970767,0.00004503);(194.999901,0.00108705);(195.028609,0.00050687);(197.257731,0.00003955);(198.988886,0.00031949);(200.579365,0.00006573);(201.880623,0.00006749);(202.462429,0.00003382);(203.306513,0.00006605);(204.961809,0.00028508);(210.972046,0.00117119);(214.291725,0.00141703);(214.299867,0.00222609);(214.31511,0.00158807);(215.121115,0.00008416);(219.029393,0.00007694);(220.096715,0.0075858);(221.100488,0.00015232);(223.180604,0.00005156);(223.979596,0.00009521);(225.831643,0.00007341);(230.420244,0.00008678);(230.724712,0.00007639);(235.377243,0.00007594);(242.339627,0.00006876);(242.733277,0.00006905);(254.057257,0.00023675);(254.16845,0.00007189);(254.275291,0.0000481);(254.756372,0.0000818);(257.080764,0.00034446);(261.03894,0.00005399);(264.909417,0.00031424);(265.435554,0.00003075);(265.991273,0.00019524);(268.067773,0.00008715);(268.085439,0.00008416);(270.053132,0.00007107);(271.032971,0.00456906);(271.059987,1.0);(272.063443,0.44574796);(272.091193,0.0049212);(273.076147,0.45493676);(274.079376,0.07381586);(275.081476,0.00593738);(275.935617,0.00004001);(276.145291,0.00003763);(276.931281,0.00028557);(278.927068,0.00036573);(279.928428,0.00002995);(280.522792,0.00006904);(280.930295,0.00026501);(282.920557,0.00009507);(285.076056,0.00095107);(286.01014,0.00008255);(286.894778,0.00201637);(287.958608,0.00006402);(288.909593,0.00102162);(290.947302,0.00005355);(293.945679,0.00075915);(293.970687,0.00029762);(294.903836,0.00009807);(294.941745,0.00270211);(295.903155,0.00074272);(295.944059,0.00194533);(296.901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| |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.227453,0.00013265);(50.743507,0.00011281);(52.447315,0.00009167);(52.543151,0.0001075);(52.759197,0.00011718);(53.039785,0.00010246);(53.445641,0.00010672);(53.530707,0.00013403);(54.296907,0.00009348);(54.525566,0.00012699);(55.035809,0.00006295);(55.170941,0.00013323);(55.284317,0.00011286);(56.047353,0.00008793);(56.21329,0.00011539);(57.240869,0.00014999);(57.848217,0.00007304);(59.20164,0.00011186);(59.860976,0.00012814);(60.023686,0.00010137);(60.098958,0.0001089);(60.124605,0.0001526);(60.142845,0.00012115);(60.784708,0.0000769);(62.136167,0.00013988);(62.741218,0.00009397);(62.983888,0.00009427);(63.022523,0.00013848);(63.721369,0.00011127);(64.181604,0.00011731);(64.39273,0.00014632);(64.407111,0.00012301);(65.002021,0.00125942);(65.056685,0.00014811);(66.246145,0.00010512);(69.444605,0.00012998);(69.886214,0.00011748);(70.019761,0.00012062);(70.285181,0.00011438);(70.616461,0.00013941);(71.995864,0.00010782);(72.628035,0.00006505);(72.758873,0.00014332);(75.805459,0.00010889);(75.872423,0.00015634);(76.556639,0.00008949);(78.48694,0.0001153);(78.560885,0.00013011);(78.608012,0.00008435);(79.031766,0.00013097);(80.32346,0.00012629);(80.657284,0.00011023);(81.795451,0.00007993);(81.923963,0.00013545);(82.277363,0.00008608);(83.012559,0.00184311);(84.62516,0.00006149);(84.915236,0.00006237);(86.355769,0.00010562);(88.371998,0.00011867);(89.19256,0.00011161);(89.698432,0.00011841);(89.740447,0.00012486);(89.771335,0.00012364);(89.887615,0.00012233);(90.780848,0.00012659);(92.768897,0.00005994);(93.033243,0.04715042);(93.117155,0.00012166);(94.036567,0.00068444);(94.474603,0.00013686);(94.675568,0.00011646);(95.995725,0.00010954);(96.086696,0.000114);(97.60488,0.00011295);(100.366634,0.00012605);(100.695311,0.00014091);(102.448256,0.00012631);(102.746454,0.00013022);(104.424041,0.000122);(104.615489,0.00009604);(105.042419,0.00010676);(107.012597,0.01358484);(107.698621,0.00012735);(107.708424,0.00009561);(109.112292,0.00013764);(112.555362,0.00013254);(112.620327,0.00006186);(112.766561,0.00011426);(113.742122,0.00012879);(114.482586,0.00013388);(114.505937,0.00010546);(114.623526,0.00013361);(117.77986,0.00013402);(118.799692,0.00011167);(118.91322,0.00011186);(119.048971,0.08530561);(120.05238,0.00509698);(121.028069,0.00011234);(121.597558,0.00012032);(122.283746,0.00012734);(122.61139,0.00013073);(124.072213,0.00014708);(125.023164,0.00862674);(127.561094,0.00012526);(130.459815,0.00014041);(130.689659,0.00014228);(133.034908,0.00014619);(134.479948,0.00014458);(137.023386,0.00012471);(138.712216,0.00013605);(139.948356,0.0001148);(142.190145,0.00016757);(143.049611,0.00009185);(144.774253,0.00013082);(144.932333,0.00008969);(145.028225,0.00264297);(145.062828,0.00009525);(147.562543,0.00006474);(149.023271,0.00069935);(149.65249,0.00014859);(150.862624,0.00017021);(151.002496,0.34950578);(151.12396,0.00014984);(151.288835,0.00011736);(152.005893,0.02381261);(154.970431,0.00011223);(158.972563,0.00010168);(159.076099,0.00012715);(161.52978,0.00011366);(161.661198,0.00012495);(163.177792,0.00012027);(164.010525,0.00264665);(164.741213,0.0001293);(165.018322,0.01352475);(166.576677,0.00006871);(167.034033,0.00011397);(169.01336,0.0042657);(171.571117,0.00022229);(172.300895,0.00007807);(175.002712,0.01790601);(175.52304,0.00013919);(176.005926,0.00014955);(176.358783,0.00008048);(177.018397,0.04879283);(178.021652,0.0029253);(179.034108,0.00026434);(185.180336,0.00006609);(185.868667,0.00014685);(192.076899,0.00012215);(193.013453,0.01621662);(194.016991,0.00030581);(194.956944,0.00013518);(203.179411,0.00013999);(204.010533,0.00013044);(205.013533,0.00169628);(208.177206,0.00015552);(209.771237,0.00010989);(214.38901,0.00744151);(218.110625,0.0001067);(218.324371,0.00010008);(219.029251,0.00122592);(220.033075,0.00018937);(222.262228,0.0001203);(222.276508,0.0001098);(225.556085,0.0001326);(227.070949,0.00438394);(231.798768,0.00009184);(232.33093,0.00015214);(247.68843,0.00012216);(247.962578,0.00013978);(253.050493,0.00013675);(256.499619,0.00006916);(267.067027,0.00017042);(268.03773,0.01133203);(269.043539,0.00695548);(270.049818,0.00161251);(271.035243,0.00073138);(271.061177,1.0);(271.983632,0.00016832);(272.06446,0.15524909);(272.635131,0.00011874);(273.066654,0.01173184);(277.618412,0.00014469);(277.827685,0.00007569);(280.582498,0.00010592);(283.348064,0.00013643);(285.076972,0.00276889);(287.109639,0.00016176);(289.29386,0.00009568);(293.613271,0.00013093);(295.061037,0.00824401);(297.992237,0.00017004);(313.071716,0.01565085);(314.074817,0.00092072);(317.339949,0.00011627);(331.368544,0.00012787);(334.811421,0.00016809);(343.152547,0.00015807);(344.440665,0.00014029);(358.342895,0.00014698);(359.539123,0.00013695);(359.764981,0.00010741);(372.422467,0.00013994);(376.453677,0.00010598);(377.497902,0.00012775);(387.701319,0.00012692);(388.038258,0.00009568);(389.097117,0.00011682);(390.703276,0.00011139);(402.371668,0.00012984);(404.984845,0.0001126);(406.617053,0.00010541);(420.538871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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.453726,0.00027351);(50.993623,0.00028502);(51.387299,0.00025046);(51.646249,0.00026234);(51.805593,0.00024068);(52.081566,0.00026126);(52.097101,0.00024875);(52.640396,0.00027844);(52.665334,0.00019822);(52.743845,0.00023818);(53.07679,0.0026685);(53.078935,0.00079486);(53.407577,0.00027418);(53.420813,0.00032089);(53.451272,0.00026717);(53.507829,0.00019327);(53.625548,0.00028515);(53.679118,0.00020023);(54.218622,0.00019278);(54.613657,0.00025991);(55.53018,0.00018086);(55.536336,0.00019998);(57.199554,0.00028876);(58.873035,0.00017127);(58.903696,0.00025665);(58.947104,0.00010893);(59.015168,0.00022758);(59.619102,0.00019101);(59.979061,0.00019497);(60.15623,0.00027696);(60.297884,0.00028655);(60.648472,0.00023743);(60.716795,0.00019703);(61.975948,0.00027162);(62.011405,0.00057865);(62.014121,0.00053472);(62.07346,0.0002038);(63.022666,0.01254301);(63.703261,0.00022545);(63.81287,0.00026355);(64.21076,0.00019406);(64.275986,0.0002054);(64.350522,0.00025676);(64.671062,0.00018475);(64.996952,0.00017955);(65.00189,0.03187296);(65.97476,0.0001417);(67.06203,0.00019809);(67.217737,0.00019484);(67.511548,0.00027048);(67.600686,0.00027588);(67.629129,0.00023365);(67.910279,0.00020782);(70.044262,0.00027366);(70.538525,0.00027714);(71.168381,0.00026525);(71.341695,0.0002384);(73.352569,0.00021638);(73.510643,0.00025038);(74.364886,0.00029398);(74.544417,0.00027768);(74.555165,0.00018692);(75.461505,0.00022895);(75.994137,0.00021712);(78.260416,0.00027575);(78.490241,0.00022759);(79.766394,0.00026489);(80.317448,0.00024699);(80.779913,0.00013927);(80.91731,0.00021379);(81.482311,0.00031145);(83.012491,0.03246332);(83.535844,0.00013552);(84.016061,0.0002017);(85.031286,0.00028104);(85.339971,0.00018235);(85.674315,0.0002789);(86.522325,0.00020605);(90.042475,0.00027888);(90.080025,0.00024324);(91.309675,0.00020494);(93.033253,0.1423588);(93.190188,0.00012587);(93.603029,0.00019761);(94.036564,0.00457232);(94.178273,0.00020942);(95.490816,0.00027655);(96.107983,0.00019522);(97.028368,0.00060851);(97.34149,0.00029279);(98.569183,0.00024514);(98.611327,0.00013002);(98.689486,0.00031097);(100.021749,0.00029949);(100.143381,0.00019632);(100.605864,0.0003047);(100.791028,0.00032157);(101.466828,0.00029285);(104.15629,0.00015023);(104.301521,0.00028474);(104.588438,0.00016375);(104.60325,0.00021681);(104.807633,0.0002402);(105.494271,0.00020464);(105.88569,0.00024639);(107.012539,0.12244164);(107.470961,0.0001825);(108.015917,0.00556268);(108.020282,0.00031288);(109.138125,0.00019519);(110.652825,0.00023082);(116.497798,0.00019184);(117.033509,0.00020667);(118.00758,0.00024068);(118.421784,0.0002459);(119.048998,0.4637364);(119.073241,0.00016318);(119.142977,0.00027052);(119.169008,0.00030867);(120.052333,0.03643927);(120.377534,0.0002121);(121.028221,0.00500972);(121.361787,0.00023173);(124.902232,0.00026097);(125.02312,0.020605);(126.470489,0.00019434);(127.543365,0.00025225);(129.394382,0.00025409);(130.792661,0.00020994);(131.012481,0.00064745);(132.545503,0.00026196);(135.778234,0.00022013);(135.887027,0.00024121);(136.015326,0.00134706);(137.023114,0.00115191);(137.610803,0.00019514);(137.862154,0.00022678);(143.04845,0.00023622);(145.028432,0.01043777);(149.02338,0.0038128);(149.725573,0.00020018);(150.967801,0.00039907);(151.002613,1.0);(152.005929,0.0689096);(152.58288,0.00018427);(152.745506,0.00022959);(153.006909,0.00097093);(154.554838,0.00032309);(154.760262,0.00019379);(162.01951,0.0002525);(164.010581,0.02243032);(164.754508,0.00030236);(165.018453,0.04060412);(166.0219,0.0009163);(166.641307,0.00020267);(168.709184,0.00026995);(169.013264,0.01524986);(169.831075,0.00023627);(171.86972,0.00030338);(174.375311,0.00024891);(175.002756,0.03173822);(176.006113,0.00065999);(177.018396,0.11324951);(177.072942,0.00026236);(177.720502,0.00018137);(178.021733,0.00994488);(179.034389,0.00019068);(185.060051,0.00295671);(187.039215,0.00078076);(187.085359,0.0003097);(193.013432,0.01638203);(204.672023,0.00029574);(205.013101,0.00025094);(205.185702,0.0001654);(205.362474,0.000216);(209.91958,0.00027709);(210.994533,0.00035373);(212.305988,0.00026929);(214.444956,0.00023991);(215.388319,0.00016654);(219.029476,0.00046466);(220.350323,0.00028073);(220.974281,0.00268229);(223.406279,0.00031699);(226.037741,0.00032974);(227.060064,0.00027602);(227.070937,0.02168645);(228.074083,0.00029275);(229.049884,0.00122884);(242.810109,0.00018493);(246.489112,0.00019978);(253.050695,0.00264531);(256.035277,0.00023607);(256.826403,0.00018299);(259.439583,0.00025131);(260.864467,0.00022666);(261.287869,0.00024013);(263.609423,0.0002115);(265.294533,0.00020454);(266.984629,0.00017753);(268.037838,0.02813432);(269.042376,0.01266535);(270.048223,0.00030281);(271.061029,0.51511535);(272.064508,0.07657973);(273.066787,0.00272457);(281.465119,0.00021829);(284.640323,0.0001995);(285.076804,0.000292);(287.982764,0.00028374);(288.199652,0.00029483);(292.407352,0.00019783);(295.060092,0.00046348);(300.867462,0.00026423);(301.60029,0.000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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (51.071823,0.00006034);(51.312329,0.0000471);(51.833725,0.0000842);(51.951737,0.00005166);(51.999901,0.00005921);(52.439818,0.00006189);(52.542381,0.00008687);(52.740055,0.00007429);(52.746764,0.00015003);(52.852956,0.00008291);(53.259889,0.00013472);(53.411935,0.0000437);(54.080211,0.00011834);(54.13963,0.00008697);(54.215423,0.00005158);(54.460797,0.00005658);(54.529495,0.00006243);(54.646018,0.00007971);(55.080183,0.00005239);(55.935043,0.00011741);(56.270036,0.00012572);(57.070608,0.00090083);(57.080124,0.00010942);(57.516704,0.00010321);(57.9348,0.00005716);(59.061131,0.00847355);(60.468544,0.00009928);(60.649966,0.0000557);(60.835366,0.00010541);(60.881132,0.00013664);(61.011378,0.00383412);(62.00889,0.00005823);(62.019191,0.00079758);(62.312255,0.00008855);(62.522133,0.00014917);(63.234598,0.00009782);(63.466045,0.00009458);(63.558215,0.00005516);(65.772647,0.00015427);(67.054837,0.00012921);(67.639099,0.00036904);(67.889999,0.00063225);(68.821584,0.00006401);(69.034259,0.00013003);(72.91735,0.00012519);(73.047438,0.000371);(74.484403,0.00008614);(74.804813,0.00006558);(77.077135,0.00005392);(77.213855,0.00005474);(77.554846,0.0000529);(77.789377,0.00012028);(77.919649,0.00014748);(79.021796,0.00139576);(79.489193,0.00011294);(79.98191,0.00006487);(81.070573,0.00009824);(81.911049,0.00012188);(84.429961,0.00005471);(84.580203,0.00014941);(85.028994,0.00229164);(86.846904,0.00006058);(87.099331,0.00006093);(88.398075,0.00004803);(89.060181,0.00163132);(89.885724,0.00006323);(90.055956,0.00007541);(90.414945,0.00010216);(91.057966,0.00026879);(92.476565,0.00004732);(92.748704,0.00006327);(93.276693,0.00006076);(93.293681,0.00013108);(94.544641,0.00013017);(95.085954,0.0001178);(95.365188,0.00015282);(95.482023,0.00012836);(95.502873,0.00013736);(97.028939,0.00013092);(97.065032,0.00014021);(97.761808,0.00005906);(98.975835,0.00122791);(99.613404,0.0000993);(100.517032,0.00011441);(101.357672,0.00005437);(101.474362,0.00010214);(102.239887,0.00006443);(102.96887,0.00005031);(103.023108,0.00012668);(103.026961,0.00013736);(105.741691,0.00013918);(106.993866,0.00013564);(107.04955,0.00049606);(108.163805,0.00004269);(109.101541,0.00019699);(109.444165,0.00009608);(110.125228,0.00005603);(110.433049,0.00005249);(113.209057,0.00008514);(115.488468,0.0001635);(115.921358,0.00009772);(116.358141,0.00011775);(116.986172,0.00039089);(117.698918,0.00005362);(118.983807,0.00006109);(119.049523,0.00007069);(119.276049,0.00015196);(119.878709,0.00010923);(121.065018,0.00165141);(121.643616,0.00005466);(122.570804,0.00006175);(123.04432,0.00036699);(123.475544,0.00013606);(124.8731,0.00005297);(125.81398,0.00005479);(126.666303,0.0000991);(128.768912,0.00010179);(129.01788,0.00004521);(130.966716,0.00015395);(133.005041,0.00007413);(133.086038,0.00035322);(133.307879,0.00005112);(133.534036,0.00006202);(134.937441,0.00004975);(134.996576,0.00009206);(135.95729,0.00010617);(139.426317,0.00010013);(147.044076,0.05732178);(147.513474,0.0001112);(148.047464,0.00478174);(148.972212,0.00008815);(149.375098,0.00013458);(149.487843,0.0001358);(150.951408,0.00015934);(151.039423,0.00008539);(152.693485,0.00012977);(153.018224,0.09983418);(154.021669,0.00648417);(154.12262,0.0007308);(158.070761,0.0000713);(162.931832,0.00008787);(165.27344,0.00011294);(170.019098,0.00004742);(171.028744,0.01426705);(171.048773,0.00010297);(174.17695,0.00010573);(176.923922,0.0000694);(176.989569,0.00054333);(179.033984,0.00187299);(179.370044,0.00005835);(179.488792,0.00011031);(189.103567,0.00007227);(192.961725,0.00418365);(193.048418,0.00004585);(193.41205,0.00015476);(193.965947,0.00009021);(195.000159,0.0008785);(195.028907,0.00125647);(203.37585,0.00008048);(203.952859,0.00014513);(204.961995,0.0007142);(205.564851,0.00005844);(209.927829,0.00015327);(210.972131,0.00096381);(211.851399,0.00006188);(211.934608,0.00016371);(214.30544,0.00471807);(218.804765,0.00004737);(219.707715,0.0001284);(220.096701,0.00875856);(229.257951,0.00005848);(229.895869,0.00027853);(231.065331,0.00025627);(235.558311,0.00014912);(239.508831,0.0001414);(241.487068,0.00007031);(246.897681,0.00006686);(246.982727,0.00009734);(247.906401,0.00012232);(248.936054,0.00018209);(250.177776,0.00009832);(256.560729,0.00011535);(257.081051,0.00017551);(261.039759,0.00008015);(263.31245,0.00011649);(263.882781,0.00007508);(264.909428,0.00193578);(265.864089,0.0000718);(265.938833,0.00008119);(269.83196,0.0000893);(270.059859,0.00015926);(270.899132,0.00011968);(271.032957,0.00085536);(271.059979,1.0);(272.063441,0.44698845);(272.091222,0.00387405);(272.294731,0.00006483);(273.076315,0.32274532);(274.079485,0.05206575);(275.081188,0.00348838);(276.930407,0.0001855);(277.93417,0.00008188);(278.286363,0.00014849);(278.805313,0.00009777);(278.926155,0.00008147);(279.897555,0.00013653);(282.919879,0.00122294);(284.881494,0.00006717);(284.898896,0.00008553);(285.00992,0.00018286);(285.074978,0.00010463);(286.010142,0.00012804);(286.894541,0.00368871);(287.894547,0.00010681);(288.909434,0.00078899);(290.947667,0.00013639);(293.945678,0.0005198);(294.904463,0.00005585);(294.941789,0.00259801);(295.903604,0.00035598);(295.944274,0.00187202);(296.901996,0.00044064);(296.940373,0.00238636);(297.92166,0.00007191);(297.941056,0.00013884);(298.941418,0.00192206);(299.086568,0.00013871);(299.518095,0.00013501);(304.924009,0.00005278);(306.919997,0.00480081);(307.921749,0.00006988);(308.920528,0.00017805);(308.93796,0.00020477);(311.955207,0.00006301);(312.275585,0.00006253);(312.952633,0.00043593);(313.954998,0.00018466);(314.793844,0.00012844);(314.91128,0.00006383);(314.951291,0.0004831);(316.952059,0.00026753);(324.93031,0.00064077);(326.995069,0.00055305);(327.939912,0.00006605);(328.904271,0.00007289);(329.58161,0.00009613);(332.935915,0.00018143);(333.24881,0.00017671);(334.079882,0.00012733);(334.843695,0.00005328);(336.839769,0.00017789);(341.980321,0.00006761);(342.989879,0.00032974);(343.010202,0.00017056);(343.997481,0.00113127);(344.865907,0.00018973);(344.968764,0.00014609);(345.005626,0.01135079);(350.94706,0.00581437);(351.947557,0.000898);(357.150668,0.00160276);(358.84419,0.00054402);(360.839217,0.00104514);(362.008742,0.00150929);(362.876852,0.00131321);(362.981368,0.00006017);(363.015923,0.00688268);(372.963317,0.00028671);(374.979914,0.00872978);(375.042343,0.0000548);(375.161577,0.00405549);(375.241959,0.0013239);(375.483613,0.00008936);(375.983357,0.00038884);(376.165495,0.0000943);(376.858159,0.0000736);(378.850041,0.00016021);(380.887555,0.00007476);(388.958625,0.00047862);(388.995144,0.00006539);(389.963829,0.00005997);(389.986216,0.00085505);(390.974308,0.00010232);(392.99013,0.00323221);(393.251926,0.00093773);(403.014533,0.00021159);(404.015723,0.00013985);(404.106094,0.00007792);(405.008607,0.01581778);(406.844169,0.0002379);(410.917262,0.00016368);(422.02142,0.00025007);(423.016361,0.00013112);(434.983431,0.000594);(435.219851,0.00016238);(435.270751,0.00240382);(437.203273,0.00139475);(437.235531,0.03785863);(437.324178,0.00090712);(438.687611,0.00005779) | |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.284059,0.00008927);(50.49374,0.0001287);(50.601812,0.00012905);(50.655643,0.00012955);(50.676317,0.00003841);(50.818446,0.00009158);(50.835709,0.00011366);(51.341156,0.00008795);(51.383255,0.00011826);(51.392507,0.00011902);(51.411485,0.00004888);(51.602072,0.00010052);(51.839557,0.00003921);(52.653837,0.00007882);(53.140698,0.0000742);(53.621515,0.00005589);(53.958924,0.00005145);(54.469433,0.00011567);(55.160144,0.00009289);(55.590325,0.00008579);(55.660955,0.00005123);(55.907165,0.00004652);(56.024354,0.00009916);(56.54538,0.00010449);(56.596979,0.00015521);(56.62022,0.00004386);(56.800865,0.00013001);(56.9655,0.00014787);(57.070638,0.00096672);(57.372266,0.00012788);(58.50643,0.00011566);(59.061116,0.00810627);(59.09743,0.00009983);(59.234837,0.00009369);(59.442662,0.00007927);(59.624125,0.00008997);(60.126792,0.0001419);(60.374284,0.00009137);(60.838055,0.00008661);(60.919651,0.00007892);(60.943409,0.00008468);(60.995194,0.0000594);(61.01139,0.00649745);(61.130341,0.00012967);(61.554651,0.00013917);(62.019198,0.00196273);(64.106433,0.00007438);(64.727129,0.0000708);(65.44174,0.0000901);(65.72946,0.00004708);(66.096148,0.00009763);(67.018528,0.00049264);(67.054865,0.00015425);(67.292061,0.00006367);(67.478328,0.00008841);(67.561766,0.00009033);(67.89015,0.00006189);(67.939849,0.00009644);(69.034161,0.00060949);(69.070564,0.00035528);(69.865312,0.00011378);(70.303707,0.00005346);(70.547614,0.0000535);(72.369574,0.0000562);(72.559945,0.00009666);(72.933542,0.00005796);(73.047465,0.00043551);(73.160451,0.00012552);(73.776489,0.00015277);(74.034683,0.00004655);(74.788341,0.00004278);(74.86938,0.00008748);(74.984034,0.00005712);(75.908129,0.00011665);(76.766616,0.00011404);(76.936693,0.00011603);(78.173383,0.00005541);(78.967747,0.00010288);(79.021842,0.00124666);(79.885651,0.00011259);(81.03412,0.00013201);(81.070489,0.00005457);(82.421375,0.00004025);(82.879381,0.00014961);(83.276569,0.00005606);(83.568878,0.00005316);(83.711891,0.00010955);(84.334288,0.00010335);(84.600876,0.00004716);(85.028971,0.003531);(85.102067,0.00010115);(86.386556,0.00005869);(87.03328,0.0000954);(87.422103,0.00009849);(88.16235,0.00006237);(89.060218,0.00056327);(89.54024,0.00010247);(90.257282,0.00012749);(90.359138,0.00009148);(90.410792,0.00004433);(90.886197,0.00008065);(90.9484,0.0001223);(91.054866,0.00046637);(91.057823,0.00096954);(91.269003,0.0000923);(93.522253,0.00015186);(94.567778,0.0001167);(94.638436,0.00009214);(95.049528,0.00006262);(95.085902,0.00018851);(95.122186,0.00008189);(95.958757,0.00012858);(96.828035,0.00007551);(97.029021,0.00056007);(97.040625,0.00009467);(98.975832,0.00578395);(99.375839,0.00004291);(100.741321,0.00010303);(102.968692,0.00068186);(103.217258,0.00008652);(106.303223,0.0000646);(107.049512,0.00270471);(107.085452,0.00018021);(107.153824,0.00004545);(107.818086,0.00016786);(109.10132,0.00014049);(109.558751,0.00011531);(109.620338,0.00006704);(110.859929,0.00005399);(110.882501,0.00004379);(111.008171,0.00040938);(111.320208,0.00011329);(116.323367,0.00013698);(116.675811,0.0001394);(116.986218,0.00359859);(117.989223,0.00005629);(119.04935,0.0097582);(120.630564,0.00004943);(120.979123,0.00068471);(121.028645,0.00091202);(121.065028,0.00103399);(121.434944,0.00014164);(122.060295,0.00034969);(122.621986,0.00013395);(123.044266,0.00719481);(124.233402,0.00014453);(127.855445,0.00005029);(128.587902,0.00010105);(129.01845,0.00037103);(129.648151,0.00006057);(132.404916,0.00013421);(133.588536,0.00008844);(134.996532,0.00121537);(138.989161,0.0001358);(139.148317,0.00010052);(139.199529,0.00013367);(142.463107,0.00005954);(143.192321,0.00006134);(145.028647,0.00046988);(146.700838,0.00012768);(147.044051,0.12813777);(148.047443,0.01205288);(148.971866,0.00091232);(150.499706,0.00010359);(150.951191,0.00049171);(151.039047,0.00205924);(151.342613,0.00011059);(151.681181,0.00009078);(152.577066,0.00009986);(153.018199,0.23846991);(154.021617,0.01723361);(154.122724,0.00069733);(155.022678,0.00040361);(155.850903,0.00011505);(157.23789,0.00015363);(158.159341,0.00016419);(161.961847,0.0000663);(165.017923,0.00008207);(166.694238,0.00011454);(167.109143,0.00014439);(168.053736,0.00004823);(168.321657,0.00009592);(171.028715,0.01958585);(172.032058,0.00037497);(179.033865,0.00231596);(179.528668,0.00007361);(189.054365,0.00181509);(192.961662,0.00231102);(195.029047,0.00054728);(197.845395,0.00009043);(206.755038,0.00009528);(206.926258,0.00023248);(207.064756,0.00029289);(207.992954,0.0000591);(210.971904,0.00081062);(216.359391,0.00014314);(219.029613,0.00006348);(220.096829,0.00816147);(220.848552,0.00077118);(220.855178,0.00066395);(220.862492,0.00039018);(221.10085,0.0000508);(221.721938,0.00005832);(222.8988,0.00224529);(222.920658,0.00007185);(223.900403,0.00004787);(226.039849,0.00005672);(226.963671,0.0035988);(229.896117,0.00098995);(230.46647,0.00011774);(231.029081,0.00005058);(231.065236,0.00121756);(231.503561,0.00013493);(232.958991,0.00013595);(234.921814,0.00006155);(234.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| |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.732972,0.0000453);(50.745244,0.00004499);(50.972758,0.00004218);(51.565169,0.00004168);(51.77135,0.00004896);(52.045137,0.00004784);(52.545915,0.00004056);(52.574704,0.00004877);(52.617971,0.00004603);(52.638056,0.00004374);(53.001216,0.00004474);(53.696977,0.00005062);(53.812102,0.00004937);(54.045407,0.00004623);(54.284712,0.0000494);(55.283631,0.00005114);(55.436237,0.00005008);(55.710764,0.00006039);(57.069496,0.00004469);(57.164986,0.00005369);(57.489839,0.00004295);(57.608451,0.00004827);(57.830677,0.00004263);(57.836128,0.00004008);(57.974315,0.00009919);(58.30789,0.00009717);(58.43994,0.00003953);(58.636899,0.00004225);(58.686358,0.00005527);(59.012486,0.03768233);(59.014091,0.00007717);(59.374709,0.00004179);(59.40738,0.00004126);(59.834969,0.00003868);(59.885192,0.00004424);(60.015886,0.00005181);(60.33567,0.00004563);(60.797445,0.0000463);(60.927421,0.00004345);(61.245048,0.00004161);(61.495998,0.00004441);(61.987017,0.02068975);(62.721864,0.00004884);(63.022689,0.0000463);(63.34721,0.00004334);(63.551464,0.00005538);(63.961088,0.00523257);(65.002033,0.00165334);(65.047282,0.00004781);(65.35849,0.00004701);(65.649042,0.00004303);(65.903412,0.00003951);(66.647279,0.00003999);(66.88863,0.00004646);(67.890305,0.00004769);(68.300502,0.00004708);(68.94407,0.00005406);(69.58493,0.00004838);(69.8498,0.00004613);(69.976339,0.00005348);(70.291604,0.00005245);(70.605285,0.00005182);(70.610372,0.0000418);(70.741189,0.00004826);(70.793857,0.00004108);(70.98791,0.0000546);(71.012495,0.00065574);(71.265068,0.00005161);(71.292869,0.00005207);(71.813817,0.00006765);(72.457099,0.00004957);(72.643072,0.0000492);(72.687198,0.00004295);(72.991913,0.00004801);(73.262773,0.00004526);(73.539708,0.00004601);(74.05336,0.00004979);(74.064903,0.00003963);(74.856246,0.0000449);(75.185273,0.00004695);(75.477639,0.00006467);(75.487546,0.00005382);(76.488998,0.00004043);(77.048837,0.00005687);(77.073796,0.00006761);(77.883727,0.00004915);(78.0105,0.00005353);(78.342976,0.00004566);(78.489928,0.00006117);(78.98459,0.01636819);(79.29349,0.00004863);(79.774112,0.0000449);(79.805781,0.00005347);(79.955998,0.00210831);(79.958498,0.00004482);(80.250569,0.00005119);(80.300319,0.00004448);(80.53461,0.00005484);(80.585783,0.00004359);(80.869576,0.00005601);(80.96383,0.0040749);(80.977228,0.00004925);(80.98029,0.00011165);(81.245755,0.00004994);(82.801237,0.00004681);(82.860314,0.00004423);(82.86567,0.00004642);(83.012538,0.00239911);(83.048866,0.00040044);(83.055518,0.00005418);(83.323901,0.00005176);(85.207286,0.00004438);(86.721991,0.00005534);(87.358415,0.00005267);(87.362818,0.00005551);(87.9287,0.00004886);(89.023087,0.00040638);(89.06112,0.00004376);(89.874732,0.00005339);(90.054873,0.00004939);(90.264955,0.00005417);(90.384204,0.00005324);(91.384308,0.00006142);(92.082975,0.00004631);(93.0333,0.0451289);(93.087051,0.00004031);(93.809785,0.00004618);(94.036582,0.00159611);(94.074605,0.00005134);(94.617393,0.00005725);(94.979528,0.05992227);(95.012798,0.00005674);(95.403042,0.000074);(95.789085,0.00005492);(95.978969,0.00004668);(95.982924,0.00023929);(96.087077,0.00004256);(96.958777,0.00326391);(96.975278,0.0020777);(96.98362,0.00005125);(97.246768,0.00003805);(97.495108,0.00005548);(97.612896,0.00003967);(98.218352,0.00004495);(98.989358,0.00005519);(99.109169,0.0000479);(99.332998,0.00005089);(99.450413,0.00005011);(100.067928,0.00004763);(100.522827,0.00005743);(101.022862,0.00012092);(101.259838,0.00005418);(101.413827,0.00004646);(101.688688,0.00004799);(101.852648,0.00004462);(102.509505,0.00005648);(104.071036,0.00004894);(104.495352,0.00004182);(104.709709,0.00004763);(105.416235,0.00005495);(105.66657,0.00005677);(107.012592,0.01177912);(107.020602,0.00004125);(107.109237,0.00005026);(107.676294,0.00005187);(108.016293,0.00005409);(108.020803,0.00005193);(108.9952,0.0002502);(109.02827,0.00146897);(109.785905,0.00006074);(110.956523,0.00020068);(110.97446,0.00011376);(112.050841,0.00004715);(112.32892,0.00005522);(112.677562,0.00005352);(113.118485,0.0000437);(113.313162,0.00005254);(113.75136,0.00006299);(114.386296,0.00005554);(115.046795,0.00005212);(116.05875,0.00004533);(117.562103,0.00005062);(117.626424,0.00004517);(118.629999,0.00004631);(119.049016,0.07741483);(119.347785,0.00005808);(120.052365,0.00639335);(120.270332,0.00005667);(120.55873,0.0000453);(121.028293,0.00349886);(121.180268,0.00005742);(122.036093,0.00784342);(122.299564,0.00005577);(122.351301,0.0000461);(123.043982,0.00076737);(123.054078,0.00006492);(124.347893,0.00006271);(124.990625,0.00010878);(125.023194,0.01030255);(125.888221,0.00005053);(126.295154,0.00005531);(126.489042,0.00005815);(126.538551,0.00004583);(126.730654,0.00004892);(128.083173,0.00005538);(130.022047,0.00006524);(130.427974,0.00004932);(130.782974,0.00005034);(131.740596,0.00006578);(133.531051,0.0000465);(133.824835,0.00005336);(135.007599,0.00024511);(135.043937,0.00419398);(135.876927,0.00006423);(136.0809,0.00005898);(137.02331,0.00094506);(137.314171,0.00004672);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| |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.086808,0.00014744);(50.650095,0.00013236);(51.276136,0.00015935);(51.953417,0.00018058);(52.069191,0.00017581);(52.262788,0.00017343);(52.300302,0.00017784);(52.583918,0.00013285);(52.734583,0.0001633);(53.142996,0.00012714);(53.266118,0.00014809);(53.426995,0.00014398);(53.472958,0.00014543);(53.504009,0.00015745);(53.781444,0.00014615);(53.910008,0.00018794);(54.414381,0.00015638);(54.512175,0.00014645);(54.674495,0.00013114);(54.878404,0.00019026);(54.930509,0.00020528);(55.21913,0.00017561);(55.540207,0.00017504);(56.519366,0.00014783);(56.652144,0.00012699);(56.94037,0.0001422);(57.124796,0.00013401);(57.669794,0.000141);(58.526951,0.0001528);(58.570131,0.00014038);(58.835083,0.0001721);(58.875794,0.00015735);(59.012482,0.05936137);(59.298719,0.00015049);(59.685178,0.00012478);(59.931517,0.00016136);(60.056525,0.00017943);(60.072031,0.00011976);(60.107177,0.00015369);(60.371133,0.00015184);(60.433021,0.00017919);(60.703408,0.00015839);(61.064718,0.00014736);(61.511695,0.00014452);(61.782308,0.00017372);(61.987016,0.03559253);(62.168394,0.000173);(62.1986,0.00017315);(62.623539,0.00016641);(63.022657,0.01216507);(63.330326,0.00014677);(63.362527,0.00013386);(63.961067,0.00973397);(64.199904,0.00020248);(64.568824,0.00012691);(64.77063,0.00015336);(64.81935,0.00012006);(65.001941,0.03545307);(65.006994,0.00015241);(65.478951,0.00012631);(65.513521,0.00015623);(65.544614,0.00016599);(65.978757,0.00017497);(66.505288,0.00016365);(66.650514,0.00021276);(67.240417,0.0001475);(68.915868,0.00015985);(69.248724,0.00015566);(69.352911,0.00015768);(69.683997,0.00019634);(69.764576,0.00013331);(70.521905,0.00017967);(70.629256,0.00015982);(70.645834,0.00017986);(71.002867,0.0001807);(71.012458,0.00018895);(71.216548,0.00016604);(71.329316,0.00018246);(71.549511,0.00014797);(71.78434,0.00020551);(71.949178,0.00016488);(72.17879,0.0001555);(73.077322,0.00015509);(73.867208,0.00015309);(73.948773,0.00013693);(73.988054,0.00014806);(74.01879,0.00014959);(74.06222,0.00015374);(76.704592,0.00015611);(77.357454,0.00019478);(78.148595,0.00012699);(78.49334,0.00015653);(78.957839,0.00019539);(78.98456,0.01964997);(79.017559,0.00022187);(79.233204,0.00020477);(79.45067,0.00015492);(79.955998,0.00704654);(80.053264,0.00013695);(80.963811,0.00586461);(81.033174,0.00016316);(82.140222,0.00012686);(83.012516,0.0313947);(83.048926,0.00016705);(83.703373,0.00019055);(83.969185,0.00015429);(84.80784,0.00015245);(85.736287,0.00017943);(85.829362,0.00016685);(86.108911,0.00019271);(86.850819,0.00017686);(87.384835,0.00012689);(88.057798,0.00015593);(89.247008,0.00016219);(91.32462,0.00015476);(92.525921,0.0001621);(93.033295,0.14078352);(93.231831,0.00017326);(94.036639,0.00529046);(94.795511,0.00013171);(94.976473,0.00153589);(94.979572,0.09302681);(95.273948,0.00017971);(95.937399,0.00019662);(96.221723,0.00015796);(96.958788,0.00742723);(96.975291,0.00167771);(97.028271,0.00059224);(97.540397,0.00019546);(99.294898,0.00016314);(100.757426,0.00016534);(101.531799,0.00015148);(102.200802,0.00017053);(103.058206,0.00018159);(103.304664,0.00017226);(103.419887,0.00019349);(103.918474,0.00014228);(104.790136,0.0001393);(104.972418,0.00015117);(105.117228,0.00015893);(106.219102,0.00013499);(107.01259,0.12736464);(107.016329,0.00067759);(107.49654,0.00013511);(107.809233,0.00016173);(108.015978,0.00461349);(108.020257,0.00065857);(109.028265,0.00401274);(109.081141,0.00019613);(110.257533,0.00012924);(110.488444,0.00015423);(110.562571,0.00015941);(110.956775,0.00017784);(110.974528,0.00038011);(111.065724,0.00015983);(111.530853,0.00012728);(112.375948,0.00016543);(112.563676,0.00015328);(112.837824,0.00018466);(112.912175,0.00016453);(114.254277,0.00014303);(114.906764,0.00018289);(115.462469,0.00015325);(115.66428,0.00017331);(115.901053,0.00014206);(115.903587,0.00015332);(116.462613,0.00017009);(116.575857,0.00014225);(117.461732,0.00019492);(118.522046,0.00013427);(119.048984,0.47536671);(119.971035,0.00018624);(120.044531,0.0001926);(120.052332,0.04006556);(120.284387,0.00016783);(121.028258,0.00907013);(121.173684,0.00017501);(122.036096,0.01438318);(122.212595,0.00014944);(122.507825,0.00015194);(122.918452,0.00016449);(122.986368,0.00019606);(123.007226,0.00014357);(123.039366,0.00018382);(123.043933,0.00363935);(124.989561,0.00015613);(125.015716,0.00015977);(125.023161,0.02473191);(125.141188,0.00014945);(125.874477,0.00016183);(126.861156,0.00015341);(127.761588,0.00018478);(128.062969,0.00020073);(128.218693,0.00014024);(128.30384,0.0001608);(129.646745,0.00015563);(131.012626,0.00152519);(131.498853,0.00016691);(131.925925,0.00013581);(135.007464,0.00040799);(135.043982,0.01092495);(136.015312,0.00084546);(137.02334,0.00320871);(139.317529,0.00022092);(139.833567,0.00018306);(139.853243,0.00018489);(139.960836,0.00015457);(142.942393,0.00015647);(145.028401,0.011077);(145.519473,0.00017976);(146.36726,0.00016354);(149.02345,0.00645678);(151.002594,1.0);(151.038482,0.00154791);(152.005941,0.07393984);(153.007194,0.005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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.212438,0.00020663);(50.844394,0.00014171);(50.848063,0.00016439);(51.336684,0.00014524);(51.56395,0.00017086);(51.736807,0.00020098);(51.904406,0.00017392);(52.172847,0.00014308);(52.683409,0.000147);(52.880491,0.00016025);(53.068137,0.00014048);(53.069736,0.00021548);(53.671199,0.00018366);(54.092448,0.00020361);(54.448879,0.00017287);(54.517973,0.00017357);(55.044015,0.0002018);(55.45864,0.00018903);(55.508571,0.00016125);(55.55235,0.00016984);(55.802245,0.00020615);(55.837544,0.00018725);(56.011146,0.00015152);(56.034938,0.00016579);(56.19341,0.00017702);(56.92464,0.00015088);(56.982114,0.00019766);(57.033208,0.00040225);(57.094509,0.00015244);(57.346594,0.00015865);(57.427881,0.0001682);(57.941664,0.00017305);(58.218763,0.00023612);(58.355666,0.00018791);(58.841315,0.00019089);(58.947346,0.00022503);(59.012484,0.04419518);(59.051153,0.00017611);(59.190169,0.00019031);(59.20966,0.00016998);(59.305488,0.00016022);(59.490902,0.00016077);(59.708277,0.00015933);(59.792617,0.00017195);(59.847117,0.00017483);(60.823665,0.0001539);(60.867407,0.00017196);(61.987023,0.03681577);(62.002542,0.00143769);(62.038899,0.00021578);(62.256648,0.00014154);(62.586304,0.00016343);(62.712697,0.00021081);(62.718829,0.00018833);(63.022682,0.08822641);(63.102551,0.00015817);(63.357031,0.00019302);(63.419922,0.00014781);(63.748615,0.00022415);(63.961094,0.01778886);(63.991364,0.00021235);(64.026024,0.00196669);(64.593802,0.0002361);(64.909951,0.00015446);(65.001948,0.25211536);(65.038252,0.00030003);(65.223579,0.00018324);(65.523852,0.0002206);(65.642832,0.00020268);(65.889953,0.0001585);(66.005305,0.00933625);(66.104461,0.00022615);(66.599986,0.00016891);(67.208436,0.00019602);(67.285123,0.00013051);(68.319557,0.00016932);(68.507643,0.00016706);(68.573427,0.00021582);(68.787918,0.00016972);(68.996898,0.00149912);(69.655547,0.00015675);(69.682401,0.00015698);(70.093553,0.00018932);(70.126627,0.00022106);(70.888642,0.00017573);(70.951498,0.00021711);(70.976182,0.00017908);(71.012562,0.00034223);(71.325546,0.00016685);(71.373425,0.00015809);(72.021626,0.00020274);(72.243391,0.0001839);(72.384705,0.00015165);(73.971933,0.00019891);(74.994292,0.00018389);(75.247911,0.00021764);(75.515524,0.00023484);(76.260699,0.000185);(76.56557,0.00015105);(76.760549,0.00019318);(77.71941,0.00016831);(78.984617,0.00703245);(79.017714,0.00080748);(79.735831,0.00019608);(79.956031,0.02976808);(80.025383,0.00080431);(80.409019,0.00016344);(80.597914,0.00020299);(80.661656,0.0001613);(80.963866,0.00433021);(80.981435,0.00027268);(81.033211,0.00417668);(82.066012,0.00020945);(82.086259,0.00019712);(82.926491,0.00016114);(83.012509,0.14394648);(83.928728,0.00017539);(84.01584,0.00288835);(84.219732,0.00015618);(84.465081,0.00016662);(85.577059,0.00021453);(85.610751,0.00020578);(87.578491,0.00019279);(87.882528,0.00018454);(88.711227,0.00026785);(88.832388,0.00021525);(88.966147,0.00021146);(89.703133,0.00018196);(89.869286,0.00022044);(91.011453,0.00018114);(91.017586,0.00096758);(91.378784,0.00020449);(92.101615,0.00016817);(92.2133,0.00015664);(92.342115,0.00021425);(92.410958,0.00023389);(92.607126,0.00015721);(92.656939,0.00014617);(93.033297,0.12951603);(93.524985,0.00015939);(94.036651,0.00360441);(94.97953,0.07905168);(95.012625,0.00097757);(95.196673,0.00019045);(95.517284,0.00023253);(96.211434,0.00018458);(96.902751,0.00018689);(96.958816,0.00686129);(96.975341,0.00071885);(97.02823,0.00163216);(98.004957,0.00017503);(98.381634,0.00017567);(99.751463,0.00021045);(100.592491,0.00018253);(100.70381,0.00022613);(100.853862,0.00018917);(101.591123,0.00016832);(101.780613,0.00019136);(102.537243,0.00015811);(102.764437,0.00019702);(103.017668,0.00143858);(103.223299,0.00021144);(104.012353,0.00017059);(104.541459,0.00021096);(105.033359,0.00039479);(105.416018,0.00016288);(106.041243,0.00272539);(106.435149,0.00018813);(106.669997,0.00015144);(106.991424,0.00018539);(107.012594,0.31870512);(107.049095,0.0001972);(108.015979,0.02001828);(108.02043,0.02495009);(108.024269,0.00017611);(109.019363,0.00015426);(109.023898,0.00023707);(109.028212,0.01120842);(109.11356,0.00017946);(109.189172,0.000179);(110.115992,0.00018391);(111.565721,0.00018909);(113.339552,0.00016792);(113.762009,0.00018926);(114.200362,0.0001889);(114.267284,0.0002255);(114.329077,0.00018669);(114.642201,0.00024452);(115.105478,0.00017094);(115.345237,0.00018182);(115.447711,0.00018705);(117.03341,0.00738579);(117.117787,0.00023791);(117.687389,0.00018155);(119.024724,0.00029093);(119.049034,1.0);(119.07302,0.00060536);(120.052399,0.08440906);(121.02829,0.0121258);(121.285648,0.0001994);(121.704795,0.00020702);(122.031417,0.00017613);(122.036073,0.01188733);(122.063754,0.00015919);(123.007618,0.00062481);(123.043997,0.0093807);(124.366737,0.00017991);(124.620937,0.00016935);(125.023255,0.017559);(126.026391,0.00018367);(126.60739,0.00019414);(127.400546,0.00019014);(128.11345,0.00019473);(128.381845,0.00017999);(128.404701,0.00021703);(129.780919,0.00016912);(131.01276,0.013633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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (55.018636,0.01521998);(55.05503,0.04528616);(55.935175,0.01572754);(56.050267,0.01144652);(56.96557,0.11280107);(57.034277,0.02908387);(57.070672,0.17805013);(58.065902,0.09882095);(59.049919,0.08212059);(59.061159,0.12145663);(60.045165,0.02671957);(61.011416,0.70259543);(61.029134,0.02321554);(62.019239,0.63363402);(63.007194,0.03122564);(63.02704,0.01468644);(63.998496,0.05422355);(64.015028,0.02910307);(67.054953,0.06017339);(69.034222,0.07311898);(69.070616,0.06469977);(70.065823,0.05362139);(71.049832,0.04133682);(71.086246,0.09948597);(72.045073,0.01203188);(72.081472,0.02694628);(72.937805,0.0244702);(73.029107,0.03641878);(73.06547,0.02042735);(79.021854,0.802466);(79.054869,0.02400751);(80.025266,0.01496593);(81.017642,0.03248191);(81.034142,0.03976478);(81.070538,0.07006129);(83.049777,0.02677169);(83.086147,0.04312431);(84.08137,0.02528577);(85.029008,0.1174336);(85.040249,0.07201876);(85.065349,0.01402341);(85.101791,0.05044055);(86.097029,0.02277387);(87.044663,0.05648333);(88.076264,0.02196849);(89.060268,0.18620513);(90.948238,0.03613178);(91.054761,0.05637449);(91.057926,0.03558114);(93.070392,0.0455421);(95.049625,0.02088226);(95.08604,0.07312159);(97.028925,0.06856407);(97.065275,0.01391323);(97.101698,0.02671714);(98.096921,0.01563897);(98.975837,0.40668126);(99.04457,0.01987337);(100.076189,0.01267592);(100.112583,0.02276385);(101.060169,0.01871317);(103.039445,0.02048011);(105.033925,0.03976359);(105.070348,0.03289269);(107.049568,0.11435048);(107.085961,0.04198784);(108.958679,0.01404032);(109.028805,0.02518021);(109.065197,0.01281102);(109.101563,0.04418676);(111.044456,0.01267425);(111.080823,0.01073598);(112.076083,0.01723819);(116.986197,0.49388282);(119.049457,0.05446074);(119.085852,0.11581898);(121.028675,0.01754656);(121.06507,0.04323853);(121.101413,0.02425079);(123.044308,0.11144247);(123.117117,0.02009284);(124.039578,0.01066744);(127.039284,0.0220799);(128.963874,0.02435637);(128.986077,0.01304505);(130.979479,0.03064319);(131.001206,0.02317738);(131.049299,0.01820331);(131.085644,0.01220174);(132.958403,0.01512671);(133.064965,0.01251013);(133.08604,0.02501514);(133.101313,0.01966606);(134.95625,0.04970708);(134.97893,0.06198639);(134.996573,0.38217075);(135.044191,0.01125402);(135.080579,0.01633479);(135.116956,0.01496624);(136.061871,0.0102484);(136.958114,0.0180509);(136.974451,0.01196124);(137.011927,0.0179484);(137.02342,0.04277145);(137.05978,0.02752);(139.039028,0.02747914);(140.143426,0.01818713);(143.001137,0.01312182);(144.958711,0.03033567);(145.016153,0.01050415);(145.101267,0.01046707);(146.956638,0.01427531);(146.974442,0.12095983);(146.99644,0.01837813);(147.044128,0.58294316);(147.116892,0.02062377);(147.974638,0.01408137);(148.047407,0.05079237);(148.956008,0.01119064);(148.971949,0.15550638);(148.989757,0.01510851);(149.012194,0.02701916);(150.95114,0.20071625);(150.968413,0.03305639);(151.03909,0.04601818);(151.970129,0.02905084);(152.951968,0.03632264);(152.966829,0.04702208);(152.989506,0.10080942);(153.007757,0.04297064);(153.018307,0.6638658);(153.949496,0.01031777);(153.959417,0.04082262);(154.02173,0.04883291);(154.947024,0.01655436);(154.968631,0.02887202);(154.984891,0.03174342);(155.022546,0.0149842);(155.954762,0.01555442);(158.011989,0.01074707);(158.974362,0.01698781);(158.996154,0.02086933);(160.005709,0.01853672);(160.990096,0.04503842);(161.011991,0.02063181);(161.059756,0.01547892);(162.951547,0.04042165);(163.0276,0.01227883);(163.039044,0.02626704);(164.967188,0.03105536);(165.018276,0.02303411);(165.054698,0.02897187);(166.982728,0.04229561);(167.070451,0.04415766);(168.961769,0.09906298);(168.983237,0.01332599);(170.962833,0.01882047);(171.028844,0.18057675);(171.959802,0.01420474);(173.011463,0.01346305);(174.990234,0.02239187);(176.000625,0.01408308);(176.967385,0.11033594);(176.988568,0.03023593);(177.00675,0.01931222);(177.054722,0.02924897);(177.967667,0.01040917);(178.016348,0.0184153);(179.022739,0.01998971);(179.033942,0.01742248);(179.954378,0.03039517);(180.962265,0.02636943);(181.050035,0.01179444);(182.9774,0.01541456);(183.029518,0.03854378);(185.0121,0.03539444);(185.047386,0.03333768);(185.949343,0.01782484);(185.961664,0.02917141);(187.027393,0.01565952);(188.967112,0.03590205);(189.006125,0.02982799);(189.054761,0.01656427);(190.003439,0.01058824);(190.966235,0.01804104);(191.000817,0.02578958);(191.034161,0.01358622);(192.961771,0.29903353);(193.964202,0.01098422);(194.977746,0.02922522);(194.999957,0.03376199);(195.960021,0.0242972);(197.012214,0.02392443);(200.070733,0.3565407);(201.007174,0.01623155);(201.021688,0.01979909);(201.074033,0.04475157);(203.021732,0.02178823);(204.102081,0.07852314);(204.962329,0.13652235);(204.983207,0.02037128);(205.074948,0.01045441);(205.963305,0.0146799);(205.98763,0.03815172);(206.92654,0.02861336);(206.978014,0.40255409);(206.988161,0.0208986);(207.978179,0.05021309);(208.974932,0.0272589);(209.891541,0.01027104);(210.972271,0.19011965);(210.991269,0.01420229);(212.972864,0.02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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (51.940741,0.10013202);(53.002992,0.01416571);(53.039368,0.03534074);(55.018625,0.04206986);(55.055007,0.09871056);(55.935166,0.11474717);(56.050258,0.0260664);(56.942995,0.01344689);(56.965553,0.8310133);(57.034268,0.03104);(57.070659,0.17827519);(57.93556,0.04378345);(58.065897,0.10507206);(58.933414,0.02251445);(58.961238,0.02892535);(59.049906,0.05854317);(59.061145,0.09674932);(59.931003,0.01579604);(60.045144,0.01623991);(60.958427,0.01773948);(61.011399,1.0);(61.029148,0.01835518);(62.014827,0.01430337);(62.019227,0.79295249);(63.007186,0.04339107);(63.02257,0.01343725);(63.027033,0.01940526);(63.998482,0.1130892);(64.015011,0.03442654);(65.039308,0.0259468);(67.018565,0.07601812);(67.054946,0.10644674);(67.935598,0.01334086);(68.943388,0.03589498);(68.997807,0.0548931);(69.034214,0.10129815);(69.070599,0.07852171);(70.065825,0.06932882);(70.958552,0.10101149);(70.981129,0.01930269);(71.049851,0.03428459);(71.086245,0.05491414);(71.930003,0.0209927);(71.952569,0.03976259);(72.045102,0.01733403);(72.081444,0.02731662);(72.937795,0.13456884);(73.029074,0.0272443);(73.065472,0.01186817);(73.956833,0.01723233);(74.976002,0.02946203);(77.009019,0.01467666);(79.021861,0.60837343);(79.054862,0.07479318);(80.050148,0.01206919);(81.017642,0.02496109);(81.034118,0.07212759);(81.070516,0.09315852);(82.065748,0.01719133);(83.049775,0.02946876);(83.086148,0.03046808);(84.08136,0.03539865);(84.960306,0.02711689);(85.028997,0.07125828);(85.04024,0.05501728);(85.101785,0.01610403);(86.097024,0.02014863);(87.044666,0.02243342);(88.076284,0.01536409);(88.968987,0.07177001);(88.991544,0.0130798);(89.060275,0.04144153);(90.948254,0.16481004);(91.054796,0.23540252);(91.05788,0.03403368);(91.967185,0.01290035);(92.058057,0.01694087);(92.986447,0.01182763);(93.070384,0.06267799);(93.95642,0.01319567);(94.065596,0.01487044);(95.049652,0.07391431);(95.086059,0.06407223);(96.081275,0.01178613);(97.028885,0.06830846);(97.065242,0.01244838);(97.101656,0.01145753);(98.096908,0.01914689);(98.97582,0.62993624);(99.044494,0.01425214);(99.97925,0.01097176);(100.112551,0.01952707);(102.948588,0.0581095);(102.968734,0.01538926);(103.054653,0.02909864);(104.963885,0.01645949);(105.033927,0.0448028);(105.070326,0.07292974);(106.06552,0.01151262);(106.979409,0.01183487);(107.049546,0.12348484);(107.085922,0.04451168);(108.081141,0.01223617);(108.958626,0.072851);(109.028731,0.01883323);(109.06518,0.01959799);(109.101536,0.02524014);(111.044467,0.01467936);(112.076021,0.02990462);(115.054554,0.03748388);(116.963974,0.03424253);(116.986179,0.8430196);(117.070153,0.03217857);(117.989508,0.01642556);(118.943317,0.03344386);(118.947682,0.01264877);(119.001728,0.01157039);(119.019195,0.02091237);(119.049426,0.34065108);(119.085794,0.09393604);(119.951238,0.02628425);(120.052715,0.02823954);(120.081045,0.01408537);(120.940751,0.03202034);(120.95895,0.01900549);(120.979005,0.01972717);(121.028685,0.05510343);(121.065091,0.03042033);(121.101393,0.01636217);(122.060292,0.01165249);(122.941183,0.02932107);(123.044269,0.13537662);(123.938966,0.01683694);(124.936303,0.01961896);(125.961041,0.01630415);(127.039136,0.0149586);(128.963857,0.0627863);(128.985934,0.03499241);(129.070064,0.02560519);(130.065248,0.01286467);(130.979421,0.04370414);(131.000958,0.05169438);(131.049288,0.03649828);(131.085627,0.02160118);(132.958323,0.07542982);(133.017198,0.01577393);(133.028575,0.01503639);(133.06494,0.01529518);(133.101301,0.01909706);(134.096522,0.0158553);(134.956219,0.06093822);(134.97396,0.01704165);(134.979027,0.04848286);(134.996517,0.74926115);(135.044134,0.02775387);(135.999872,0.01590244);(136.958065,0.0322447);(137.011887,0.0423311);(137.023352,0.06781008);(137.059808,0.02618827);(137.928028,0.01392629);(138.951149,0.04207755);(138.984105,0.01083924);(138.98947,0.01623134);(139.038999,0.02232919);(140.984474,0.02159371);(141.069862,0.01401859);(142.979377,0.02291072);(143.000652,0.02561339);(143.085625,0.01091979);(144.080875,0.01722782);(144.958753,0.12995446);(144.980043,0.0242171);(144.994948,0.01861736);(145.016585,0.01613843);(145.028439,0.02981545);(145.064902,0.02333014);(146.956775,0.03396367);(146.974404,0.39675479);(146.996317,0.04378737);(147.03306,0.01561663);(147.044064,0.48804357);(147.974328,0.04186434);(148.047333,0.04346955);(148.112219,0.01098535);(148.971904,0.31884421);(148.989767,0.028091);(149.011996,0.04985345);(149.023365,0.0136846);(149.059748,0.01186791);(149.971634,0.02188012);(150.951115,0.14805182);(150.968748,0.14688957);(151.038973,0.04282736);(151.970071,0.04587968);(152.951927,0.03831647);(152.966954,0.05873522);(152.98952,0.08573627);(153.007778,0.07924941);(153.018233,0.87116607);(153.959339,0.09422163);(153.966956,0.03999864);(154.021684,0.06237717);(154.947001,0.01642645);(154.968684,0.05584808);(154.984485,0.01340172);(155.00039,0.01386369);(155.022387,0.02823426);(155.049037,0.01129807);(155.954738,0.03606221);(155.961773,0.02158116);(157.016622,0.0189284);(157.064964,0.01285282);(158.012477,0.01519613);(158.97432,0.03210514);(158.996009,0.0139703);(159.032698,0.01265461);(159.0804,0.01165308);(160.112076,0.0112579);(160.989937,0.02856901);(161.011876,0.02629725);(161.047595,0.01227952);(161.059712,0.02016878);(162.951537,0.0229058);(162.968871,0.0256831);(163.005653,0.01120927);(163.02762,0.0173155);(163.038971,0.03443283);(163.977089,0.03666116);(164.967326,0.03807666);(164.999766,0.01171143);(165.018004,0.0232943);(165.054618,0.01217546);(166.982736,0.07350384);(167.00093,0.02162645);(167.070708,0.02502459);(168.961771,0.06490681);(169.016839,0.01995416);(169.064955,0.01373513);(169.978079,0.01194751);(170.962742,0.03378461);(170.974057,0.01184657);(171.028648,0.1245107);(171.043391,0.02188925);(173.059786,0.01325788);(174.006392,0.01438293);(174.990468,0.02015581);(176.967372,0.01262986);(176.985086,0.01297978);(177.007083,0.01107304);(177.054659,0.01350722);(177.938265,0.02050501);(178.892993,0.01233879);(178.94655,0.0108469);(178.964322,0.0174236);(179.001172,0.01458107);(179.022604,0.0176021);(179.954406,0.03632694);(180.888101,0.1165386);(181.017041,0.01392238);(181.987821,0.01263978);(183.029124,0.0289325);(184.004598,0.02167819);(184.989711,0.01292672);(185.012111,0.06624544);(185.047212,0.21379954);(185.949221,0.04433864);(186.054887,0.02881576);(186.947012,0.03159761);(187.027862,0.01995271);(187.039045,0.01715908);(187.063314,0.02321637);(187.944673,0.01904312);(188.915893,0.01546931);(188.96675,0.01089578);(189.00614,0.01420904);(189.054719,0.03247165);(191.000694,0.01275247);(191.88078,0.04143568);(192.96173,0.07455687);(192.995238,0.01633887);(194.97422,0.01485907);(195.032666,0.01191413);(195.94884,0.02469021);(196.075638,0.01807161);(197.012039,0.04045754);(197.05965,0.01364154);(198.898827,0.0345576);(199.027607,0.01117766);(199.063496,0.02561442);(200.07067,0.1599075);(201.007352,0.0223324);(201.021522,0.01217347);(201.042968,0.01154914);(201.073697,0.01360545);(203.022494,0.01394615);(203.143197,0.01323759);(203.881437,0.01867201);(204.889075,0.0259868);(205.035046,0.01122677);(205.987592,0.02149041);(206.868045,0.01813351);(206.926447,0.08775163);(206.977887,0.14772039);(206.996259,0.01205773);(207.875999,0.05165484);(207.978674,0.0169327);(208.88385,0.06306011);(208.960163,0.01265872);(209.011907,0.01221088);(209.891657,0.08295182);(210.900249,0.01357881);(210.971866,0.0484021);(210.991382,0.01782839);(211.957896,0.01087081);(212.070602,0.02897206);(213.007165,0.02237379);(213.043313,0.01319671);(213.054916,0.01546989);(213.079959,0.01463925);(213.885982,0.0124456);(214.049953,0.16940736);(215.05795,0.16004854);(216.061681,0.01690425);(217.037226,0.03941687);(218.011313,0.01786323);(218.868461,0.06478831);(218.974225,0.01308082);(219.032211,0.0132485);(219.17443,0.01371025);(220.884399,0.04510692);(220.903251,0.04344951);(221.012038,0.01771211);(222.898735,0.30000279);(223.901074,0.01688049);(223.928946,0.03072325);(224.878672,0.05056537);(224.89914,0.04300575);(224.93724,0.03245568);(225.007051,0.05766767);(225.055102,0.01241791);(225.078705,0.03533132);(225.886294,0.08598797);(225.897309,0.05067588);(226.89542,0.04103456);(226.963853,0.07605774);(227.023072,0.01264465);(227.935179,0.01380049);(228.888908,0.07406849);(229.002226,0.06415937);(229.050102,0.02322668);(229.074953,0.02159357);(229.896247,0.03676184);(229.962139,0.01730535);(230.08128,0.10865239);(231.089477,0.01434232);(231.896639,0.01649361);(232.005573,0.01808264);(232.88333,0.02291566);(232.894273,0.02422046);(232.904742,0.0157465);(233.891403,0.10874202);(234.899371,0.24846759);(234.921134,0.01189228);(235.898986,0.02002539);(236.985402,0.01189775);(238.914086,0.07222183);(238.967316,0.02962707);(239.913151,0.01252403);(240.909277,0.50044172);(241.002072,0.03426593);(241.911396,0.03884169);(242.081501,0.01947057);(242.909807,0.12379695);(243.017646,0.04632958);(243.065466,0.01346182);(243.907539,0.14969806);(244.88383,0.04268289);(244.90519,0.0465454);(244.974539,0.04614628);(245.044903,0.02763608);(245.90754,0.03499275);(246.006166,0.01196085);(246.905528,0.02846288);(247.012347,0.03005284);(247.906004,0.04897732);(247.972972,0.04577377);(248.878476,0.0813857);(248.900888,0.02344947);(250.893435,0.08499919);(250.905915,0.03761001);(250.963968,0.01087917);(252.906792,0.0138296);(253.073517,0.01875077);(253.902665,0.02394313);(253.917627,0.0484821);(253.989865,0.03148471);(254.924712,0.01138742);(256.005345,0.01459811);(257.896781,0.02165158);(258.895565,0.01385211);(258.994176,0.01549728);(260.899278,0.01086635);(262.894664,0.12395751);(263.894543,0.02059029);(264.909328,0.02537184);(265.939159,0.01546299);(266.889151,0.06121727);(266.909022,0.01192771);(266.925119,0.03982844);(267.907537,0.01553902);(268.905299,0.01223748);(268.95573,0.01086138);(269.01313,0.06155068);(269.044933,0.01398914);(271.060074,0.5747565);(272.000304,0.04156706);(272.063546,0.09607799);(272.984646,0.01581324);(273.008096,0.02077001);(273.039881,0.02347545);(275.90213,0.03079654);(276.909959,0.02344515);(277.004924,0.03685818);(277.917928,0.01343242);(278.011926,0.01364623);(279.897108,0.01513291);(279.956037,0.01150018);(281.034823,0.0299455);(281.896961,0.03402695);(282.137714,0.02522513);(282.894668,0.02279267);(282.919568,0.01209161);(282.969317,0.01864707);(282.992026,0.01704611);(283.892582,0.01221658);(284.000365,0.01628277);(284.935689,0.01277551);(285.815886,0.02713703);(285.918008,0.0139319);(286.016013,0.0127112);(287.023286,0.02904699);(287.055015,0.0361124);(287.831152,0.02181065);(287.994977,0.01630883);(291.019932,0.01614181);(291.896849,0.012989);(295.928385,0.03750646);(295.999797,0.02001284);(297.008219,0.11325558);(298.012087,0.01807109);(298.986781,0.03039482);(299.993036,0.01853829);(300.148559,0.01671192);(300.979774,0.08528181);(301.002662,0.03853046);(301.984308,0.01278925);(302.009584,0.01140833);(302.818412,0.02713248);(303.017587,0.01095655);(303.050649,0.01385296);(308.936642,0.02318791);(310.823843,0.0108201);(310.843735,0.0242806);(310.964082,0.02425084);(311.831114,0.03013606);(312.839164,0.131805);(313.05533,0.03680374);(314.01087,0.01766957);(316.975666,0.01915652);(318.991789,0.01798218);(319.836483,0.06583796);(323.995193,0.02277689);(325.830723,0.02154772);(326.818461,0.03035027);(327.826201,0.11491951);(328.833661,0.02823156);(328.974391,0.05320075);(328.99792,0.01771557);(329.032624,0.01390069);(330.997135,0.01598722);(331.065861,0.03171822);(336.839467,0.01954662);(337.846902,0.03261786);(342.005604,0.01766802);(342.833375,0.02134716);(344.829037,0.11509907);(347.043383,0.01336619);(353.841809,0.01919807);(356.969219,0.02011071);(359.008377,0.01309754);(361.041406,0.01556349);(369.837082,0.05832686);(374.979702,0.12046875);(375.982984,0.02213113);(377.018021,0.08428962);(378.021513,0.01219392);(387.847462,0.01815172);(388.959052,0.01567052);(392.99051,0.0266701) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (91.0547,0.035);(119.0502,0.093);(123.045,0.023);(147.0451,0.279);(153.0193,0.652);(273.0759,0.999);(435.1291,0.021) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (65.0047,0.032);(83.0148,0.034);(93.0355,0.05);(107.0144,0.104);(119.0503,0.327);(151.0035,0.389);(177.0194,0.047);(271.0612,0.999);(433.1135,0.075) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.6161896282);(73.0289544,0.613861774);(95.04968984,0.7839716087);(103.0395191,0.8087861162);(119.0496898,1.753876583);(121.0653399,2.118137667);(123.08099,0.4938546369);(133.0500838,0.4825628252);(137.0602545,1.176618077);(145.0500838,0.5151600404);(153.0187836,1.427549206);(155.0344337,0.5493576246);(163.0606485,2.869644565);(255.0657338,12.92592649);(257.0813839,1.362535835);(271.0606485,0.5753810866);(273.0762985,29.51273146);(277.1075986,0.4158876997);(287.0766924,1.455825125);(297.0610424,0.4666837071);(299.0766924,0.4822081356);(309.0610424,0.4242689348);(313.055957,0.610530066);(313.0923425,0.5219206137);(315.0716071,2.861234491);(329.0872571,0.4704949949);(399.1079926,0.5677724899);(399.1079926,1.008658734);(417.1185573,0.653037945);(417.1185573,14.39781917);(435.1291219,17.07751267) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.152425599);(45.03403978,0.5624827005);(95.04968984,1.02874167);(107.0496898,2.385062302);(119.0496898,1.486096618);(121.0289544,1.03630423);(121.0653399,2.431905848);(123.0446045,0.9715810894);(137.023869,7.813780478);(145.0289544,0.429675963);(145.0500838,2.685843162);(147.0446045,1.267334036);(153.0187836,4.820547863);(163.0606485,3.560577259);(179.0344337,0.5423504474);(229.0500838,0.6224016206);(231.0657338,0.5231204162);(241.0500838,0.4363257874);(243.0657338,1.379044001);(255.0657338,22.78928079);(257.0813839,0.8604891328);(271.0606485,1.323104595);(273.0762985,31.98040499);(279.0504777,0.4592176166);(297.0610424,0.721691703);(299.0766924,0.6825019781);(313.0923425,0.4860802296);(315.0716071,0.782314359);(399.1079926,0.8468473313);(417.1185573,2.652568934);(435.1291219,1.279897253) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.79178393);(87.00821896,1.61665944);(95.04968984,1.347038172);(107.0496898,1.74836383);(119.0496898,6.463931586);(121.0289544,4.209449077);(121.0653399,5.890057456);(123.0446045,1.659885083);(137.023869,4.762302997);(137.0602545,3.476891117);(145.0289544,2.039749034);(145.0500838,2.303075879);(147.0446045,1.313608713);(147.0657338,2.210099793);(153.0187836,11.14528351);(155.0344337,3.450021876);(163.0395191,1.539625593);(163.0606485,1.624074448);(231.0657338,1.33814104);(241.0500838,1.270387619);(243.0657338,1.983120327);(249.039913,2.054856648);(255.0657338,13.83598206);(257.0813839,1.881337535);(269.0661278,3.133756911);(273.0762985,7.780646278);(277.1075986,1.155214365);(281.1388988,1.155214365);(291.0504777,2.131227267);(313.0923425,1.160486709);(329.0872571,1.527727343) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7340752471);(59.01330434,0.9700660045);(71.01330434,0.5007097041);(73.0289544,1.244795754);(85.0289544,0.6076352532);(89.02386902,2.56440918);(93.03403978,1.875752399);(103.0395191,2.833436875);(119.0344337,0.5525292443);(119.0496898,0.5489389214);(133.0500838,1.990957084);(135.0657338,0.4449957906);(147.0446045,0.4636993515);(149.0449984,0.882672744);(161.0449984,1.806102101);(163.0395191,0.5180884045);(179.0555631,1.297767236);(253.0500838,4.914008441);(255.0657338,0.5497958748);(269.0661278,0.9463376192);(271.0606485,23.57996218);(285.0610424,2.610942348);(287.0766924,0.6519925743);(295.0606485,0.4936906873);(313.055957,0.8805909781);(313.0712131,1.61542608);(329.0661278,0.9961646568);(343.0817778,0.7440297148);(403.1029072,1.461645828);(415.1029072,8.508763315);(433.1134719,32.21001841) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.57364628);(45.03403978,0.9476162241);(59.01330434,1.605431166);(73.0289544,2.668944497);(93.03403978,2.055903088);(101.023869,0.7986617127);(103.0395191,1.265539267);(117.0551691,0.7592736922);(119.0496898,0.7664404121);(131.0344337,0.7551558764);(133.0500838,1.307979653);(135.008219,0.9512363556);(151.0031336,1.347060391);(161.0449984,3.447107831);(177.0187836,1.221346317);(179.0555631,2.084258636);(229.0500838,2.258346267);(253.0500838,7.911579103);(255.0657338,0.8896315782);(269.0449984,1.087351018);(269.0661278,1.593192268);(271.0606485,41.11876833);(283.0606485,1.451616647);(285.0610424,2.607548032);(313.055957,1.091290712);(313.0712131,1.48166077);(329.0661278,1.253033464);(343.0817778,0.8588225461);(403.1029072,1.622207486);(415.1029072,5.642789593);(433.1134719,4.576560789) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.570797017);(43.01838972,6.124727047);(45.03403978,1.71504859);(56.99765427,0.8347748435);(59.01330434,2.729648377);(71.01330434,1.312418339);(73.0289544,1.929856538);(83.01330434,1.01258216);(89.02386902,1.089474086);(93.03403978,6.189579766);(117.0340398,3.1397664);(119.0496898,7.343417814);(121.0289544,0.7437784334);(131.0344337,0.9898869926);(135.008219,1.834940437);(135.0446045,2.220814577);(145.0289544,1.004733604);(149.023869,3.12222253);(151.0031336,2.188657159);(153.0551691,0.9348091696);(177.0187836,1.952536063);(201.0551691,4.720828946);(227.0344337,1.530082917);(229.0500838,7.751118432);(241.0500838,0.7652549305);(253.0500838,8.227043191);(255.0293483,1.235952235);(255.0657338,1.229181591);(269.0449984,2.680714442);(271.0606485,20.07056261);(311.0766924,0.8047907663) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Prunin | Naringenin-4'-glucuronide | human | plasma (major), urine (major) | host metabolism | Not Available | Not Available | Not Available | C21H20O11 | 448.100561464 | Publications | |||
| Prunin | Naringenin-7-glucuronide | human | plasma (major), urine (major) | host metabolism | Not Available | Not Available | Not Available | C21H20O11 | 448.100561464 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|