PhytoHub: Showing entry for Diallyl trisulfide

Diallyl trisulfide

Identification

PhytoHub ID

PHUB000757

Name

Diallyl trisulfide

Systematic Name

Not Available

Synonyms

4,5,6-Trithia-1,8-nonadiene
Allitridin
allyl trisulfide
DATS
di-2-propenyl trisulfide
Diallyl trisulphide
diallyltrisulfane

CAS Number

2050-87-5

Average Mass

178.33

Monoisotopic Mass

177.994463844

Chemical Formula

C₆H₁₀S₃

IUPAC Name

bis(prop-2-en-1-yl)trisulfane

InChI Key

UBAXRAHSPKWNCX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

SMILES

C=CCSSSCC=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.81e-02 g/l
LogS (ALOGPS): -3.36
LogP (ALOGPS): 2.74
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 6
Polar Surface Area: 0.0
Refractivity: 51.17280000000001
Polarizability: 18.956486619039794
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 78492
PubChem: 16315
Chemistry Dashboard: DTXSID9045972
PeakForestCompound: 000582

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Organic trisulfides
Super-class: Organosulfur compounds
Sub-class: Not Available
Direct Parent Name: Organic trisulfides
Alternative Parent Names: ["Allyl sulfur compounds", "Hydrocarbon derivatives", "Sulfenyl compounds"]
External Descriptor Annotations: ["organic trisulfide"]
Substituent Names: ["Aliphatic acyclic compound", "Allyl sulfur compound", "Hydrocarbon derivative", "Organic trisulfide", "Sulfenyl compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.933823546);(26.01510062,1.468398346);(27.02292522,2.712292322);(28.03074982,0.6263084342);(29.03857442,0.6283355557);(38.01510062,0.9369631133);(39.02292522,11.97253792);(40.03074982,8.194487086);(41.03857442,30.18587614);(42.04199366,1.036337349);(42.04639902,3.940063898);(43.05422362,1.597709823);(44.06204822,0.7305346311);(70.99499522,2.80007537);(72.00281982,1.649905721);(73.01064442,11.82600913);(74.01846902,1.472166495);(75.02629362,1.417153242);(77.04194282,0.7013252082);(104.9827144,0.9292508717);(105.990539,1.030869278);(106.9983636,0.7129863383);(135.9469598,0.5846072746);(136.9547844,2.1289546);(137.962609,0.9885042691);(149.962609,1.032373103);(150.9704336,1.181766236);(151.9782582,0.8303106983);(162.9704336,1.286671962);(176.9860828,1.241139836);(177.9939074,2.222262197)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.675484979);(26.01510062,1.27223571);(27.02292522,2.349958481);(39.02292522,10.37313228);(40.03074982,7.099789455);(41.03857442,26.15335931);(42.04199366,0.8978935355);(42.04639902,3.413712637);(43.05422362,1.384272528);(70.99499522,2.426014633);(72.00281982,1.429495601);(73.01064442,10.24617819);(74.01846902,1.275500474);(75.02629362,1.227836415);(105.990539,0.8931559417);(136.9547844,1.844548568);(137.962609,0.8564504541);(149.962609,0.8944588718);(150.9704336,1.023894647);(162.9704336,1.114786066);(176.9860828,1.075336556);(177.9939074,1.925391247)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.675484979);(26.01510062,1.27223571);(27.02292522,2.349958481);(39.02292522,10.37313228);(40.03074982,7.099789455);(41.03857442,26.15335931);(42.04199366,0.8978935355);(42.04639902,3.413712637);(43.05422362,1.384272528);(70.99499522,2.426014633);(72.00281982,1.429495601);(73.01064442,10.24617819);(74.01846902,1.275500474);(75.02629362,1.227836415);(105.990539,0.8931559417);(136.9547844,1.844548568);(137.962609,0.8564504541);(149.962609,0.8944588718);(150.9704336,1.023894647);(162.9704336,1.114786066);(176.9860828,1.075336556);(177.9939074,1.925391247)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.074622,0.00120023);(50.282484,0.00126788);(50.580264,0.00138424);(51.243896,0.00125075);(51.268559,0.0014454);(51.645063,0.00123934);(52.182296,0.00118317);(52.425562,0.00126549);(52.444282,0.00131302);(53.070317,0.0012773);(53.718838,0.00137424);(54.672812,0.00118772);(55.078807,0.00129606);(56.234972,0.00122776);(56.735924,0.00114607);(57.033183,0.00138072);(57.902996,0.00169396);(57.974272,0.01340225);(58.282506,0.00123894);(58.482025,0.00141156);(59.012453,0.241222);(59.354836,0.00108271);(60.188354,0.00127934);(60.201627,0.00120096);(60.319019,0.00129971);(61.783293,0.00121353);(61.986966,0.14621099);(62.983915,0.00435129);(63.152752,0.00118761);(63.1792,0.00136491);(63.868656,0.00128092);(63.961001,0.00130403);(63.991207,0.03071191);(64.202192,0.00117806);(64.909475,0.00123965);(66.555375,0.00118125);(67.096711,0.00133558);(70.043412,0.00124416);(71.012441,0.02450748);(71.048907,0.00195287);(72.991743,0.01269175);(73.028136,0.01112301);(74.426698,0.00132296);(75.007411,0.01128153);(75.154164,0.00143938);(75.695544,0.00137839);(76.609327,0.00121369);(78.376808,0.00160127);(78.95771,0.01327335);(79.002597,0.00129253);(79.131942,0.00127074);(79.955985,0.17857758);(80.828811,0.00141509);(80.963833,0.01539861);(86.057643,0.00142589);(87.007412,0.01013127);(87.335074,0.00131961);(87.636141,0.00207436);(89.023097,0.00631149);(89.591463,0.00146266);(89.924322,0.0228774);(90.263802,0.00140029);(90.698134,0.00141133);(90.922232,0.00746689);(90.932157,0.02122967);(91.349851,0.00121202);(91.91976,0.01141692);(91.929799,0.0027612);(92.19298,0.0013286);(92.92744,0.01368286);(93.995522,0.00212658);(94.625765,0.00156294);(94.979483,0.47245053);(95.233387,0.00137493);(95.75218,0.00153284);(95.915442,1.0);(95.918905,0.01246041);(95.982803,0.00128411);(96.08695,0.00122535);(96.856009,0.00125535);(96.914867,0.01432342);(96.95876,0.30493619);(96.968286,0.06145391);(96.975278,0.00316164);(97.911191,0.11910571);(98.712882,0.00126829);(99.924402,0.01732344);(99.950757,0.00116154);(100.755849,0.00139176);(101.059479,0.02665525);(103.655785,0.00128634);(103.891332,0.00118656);(103.950649,0.00272992);(104.024583,0.00131791);(104.62477,0.00160064);(105.036364,0.01569229);(106.926675,0.00183442);(106.93438,0.01765382);(107.012519,0.04873798);(108.020208,0.0017796);(108.117904,0.00122432);(108.689896,0.00133248);(108.778879,0.00125426);(108.922717,0.00322711);(113.059542,0.00798665);(113.391432,0.00142588);(113.656893,0.00142271);(114.935011,0.02456442);(115.038778,0.0067177);(115.540432,0.00121571);(115.596248,0.00141791);(117.018076,0.03973845);(118.013299,0.00316126);(118.049529,0.00199729);(118.681753,0.00154442);(118.898329,0.00446722);(119.03362,0.00158633);(119.345175,0.00125894);(119.945704,0.00328209);(121.028275,0.30010368);(122.892935,0.07287551);(129.054196,0.00177978);(129.090865,0.04519929);(131.070148,0.03000105);(131.875219,0.0024302);(133.064352,0.00503285);(133.363053,0.00145171);(134.904753,0.00333826);(135.007531,0.05120606);(135.044101,0.01594035);(135.080009,0.00153899);(135.901521,0.00136621);(136.010127,0.00164492);(136.015407,0.18206162);(136.938812,0.00553224);(141.935206,0.03950043);(144.896555,0.0056561);(145.897926,0.24422228);(146.221544,0.00129906);(146.897358,0.63245962);(147.029247,0.01591888);(148.015981,0.00151278);(148.899512,0.17358437);(149.008461,0.02722086);(149.096125,0.01412675);(150.030545,0.04425654);(150.861082,0.00126307);(150.94694,0.00180364);(151.038983,0.05824);(151.951365,0.00224343);(152.076811,0.00157323);(156.343274,0.00139814);(156.943174,0.00133919);(157.680386,0.00157756);(160.885097,0.0018677);(161.785588,0.00129648);(161.884436,0.01023198);(162.030651,0.00254422);(162.892453,0.0036914);(163.002228,0.00348861);(163.026282,0.06494484);(163.075421,0.0117277);(164.01046,0.17890659);(165.039819,0.12481672);(165.134837,0.00154697);(169.924469,0.00139839);(170.931392,0.00126419);(175.042067,0.00523486);(175.06015,0.01584852);(175.088342,0.00198256);(175.096603,0.09958177);(175.872688,0.005184);(175.908636,0.18266029);(176.010155,0.0103741);(176.034843,0.00179885);(176.070149,0.0014656);(176.10013,0.00316792);(176.816384,0.02532321);(176.82494,0.0390449);(176.857913,0.03370346);(176.90813,0.47856041);(176.980663,0.00180738);(177.018847,0.00872771);(177.039663,0.00949654);(177.055397,0.00334309);(177.067606,0.03262142);(177.076071,0.00522469);(177.091151,0.17701175);(177.685495,0.00129203);(177.859066,0.04927724);(177.912067,0.00488186);(178.050088,0.14625764);(178.085931,0.00173203);(178.094969,0.00472753);(178.81417,0.03755326);(178.857715,0.02827251);(178.879445,0.05423674);(178.910134,0.13574727);(178.919479,0.06427381);(178.949721,0.00242675);(179.034003,0.21761372);(179.055437,0.09358225);(179.070422,0.00988466);(179.10679,0.19833298)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.261751,0.00006845);(50.435115,0.00005121);(50.604544,0.00003474);(50.756545,0.00003893);(51.090593,0.00003923);(51.409604,0.00004649);(51.626642,0.00003439);(51.741585,0.00004206);(52.173429,0.00004845);(52.604257,0.0000631);(52.936244,0.00002591);(52.972028,0.00003238);(53.096614,0.00004431);(53.13263,0.00006688);(53.422445,0.0000338);(53.491913,0.00004363);(54.230645,0.00003255);(54.262214,0.00007264);(54.626626,0.00004862);(54.676843,0.00007153);(54.843703,0.00003365);(54.986007,0.00107222);(54.994654,0.00006532);(55.054584,0.00011992);(55.065443,0.00003844);(55.934682,0.00044727);(55.957457,0.00020078);(55.964004,0.00005997);(56.027891,0.00003256);(56.052848,0.00003418);(56.118491,0.0000353);(56.248284,0.00003381);(56.249623,0.00004373);(56.742372,0.00004575);(56.965066,0.02930746);(57.008535,0.00003826);(57.143069,0.00003255);(57.228913,0.0000379);(57.294856,0.00003949);(57.795547,0.00007818);(57.879505,0.00006044);(57.97312,0.00022348);(58.037359,0.00005427);(58.145696,0.0000514);(58.219826,0.000065);(58.235615,0.00005031);(58.532821,0.00003174);(58.642911,0.00004745);(58.901021,0.00003033);(59.04913,0.00005659);(59.273589,0.00004295);(59.452108,0.00004256);(59.659176,0.00006706);(59.671183,0.00007712);(59.851422,0.00006558);(60.40984,0.00003332);(60.429547,0.00006898);(60.693172,0.00007947);(60.820107,0.00004046);(61.010875,0.00352253);(61.32281,0.00003867);(61.600322,0.0000395);(61.749721,0.00005071);(62.018671,0.00125638);(62.073451,0.00003651);(62.784844,0.00003634);(62.981865,0.00009257);(63.001252,0.0000598);(63.026484,0.00003536);(63.379069,0.00003304);(63.745386,0.00005749);(64.180163,0.00004214);(65.373648,0.00003384);(65.945832,0.00003584);(66.610947,0.00004668);(67.054268,0.00005976);(67.179928,0.00005077);(67.563183,0.00003942);(67.993212,0.00004019);(68.079899,0.00003756);(68.619135,0.00008316);(68.866454,0.00007295);(69.069966,0.00005158);(69.235889,0.00003509);(69.479612,0.00003978);(70.454354,0.00003328);(70.718718,0.00002927);(70.802488,0.0000633);(70.936009,0.00003636);(70.957936,0.00095193);(70.980502,0.0000468);(70.993268,0.00005534);(71.002155,0.00003212);(71.13181,0.00003291);(71.616191,0.00006476);(71.76869,0.00007876);(71.929341,0.00142366);(71.951915,0.00254283);(72.038791,0.0000342);(72.070643,0.00003538);(72.836016,0.00005085);(72.937169,0.00152167);(73.010666,0.00052949);(73.505356,0.00004488);(74.060128,0.00003812);(74.500816,0.00005005);(75.294366,0.00006021);(75.347346,0.00004238);(76.05058,0.00259929);(76.118011,0.00005885);(76.288047,0.00004974);(76.998392,0.00113655);(77.678853,0.00003472);(77.996259,0.00003409);(78.494927,0.0000641);(78.668191,0.00004174);(78.994903,0.0000685);(79.021261,0.00393946);(79.750654,0.0000532);(80.728562,0.00004853);(81.069931,0.00066048);(81.082227,0.00007618);(81.775279,0.0000655);(81.786205,0.00004961);(82.261062,0.00003727);(82.463732,0.00005933);(82.5201,0.00007228);(82.828414,0.00002802);(82.940219,0.00003485);(83.085613,0.00007994);(83.772868,0.00003989);(84.034614,0.00003667);(84.360848,0.00004712);(84.825523,0.00023282);(84.896623,0.0000503);(85.365517,0.00004439);(86.003533,0.00105177);(86.135993,0.00003358);(87.001486,0.00007788);(87.289035,0.0000306);(87.645791,0.00005064);(87.90644,0.00047479);(89.586942,0.00004191);(89.939798,0.00040096);(90.293005,0.00005144);(90.483171,0.00003343);(90.947718,0.00286207);(91.054135,0.00004185);(91.243979,0.0000751);(91.311402,0.00005073);(91.480508,0.00005396);(93.023544,0.00005937);(93.069896,0.00015143);(93.78283,0.00003262);(94.017008,0.00006543);(94.63114,0.00006898);(95.008599,0.00010904);(95.085633,0.00055989);(95.942095,0.00003704);(96.007103,0.00004698);(97.99476,0.00327538);(98.975361,1.0);(98.992637,0.00203852);(99.170431,0.00004367);(99.4882,0.00312838);(99.66555,0.00005632);(99.978685,0.05857217);(99.991049,0.00076995);(100.48616,0.00415285);(100.971441,0.01723194);(100.979582,0.01016578);(101.003203,0.37422322);(101.008874,0.00072922);(101.484623,0.00081802);(101.946034,0.00004966);(101.949858,0.02154539);(101.953354,0.00012415);(101.971479,0.00267034);(102.00261,0.00271673);(102.006533,0.00799867);(102.627919,0.00003767);(102.919531,0.00004527);(102.964469,0.00017273);(102.968231,0.02880495);(102.995181,0.00010064);(102.998954,0.0089479);(103.005959,0.00005382);(103.53663,0.00006297);(103.98151,0.00004848);(104.409611,0.00008046);(104.963421,0.00038839);(105.069975,0.00007101);(105.725926,0.00003353);(105.753837,0.00006125);(105.91704,0.00117898);(106.85889,0.00006416);(106.999971,0.03410266);(107.01932,0.00003231);(107.085556,0.00023363);(107.501606,0.0023413);(107.99785,0.03863405);(108.001897,0.0017287);(108.295549,0.00005015);(108.493564,0.01117289);(108.499566,0.00176278);(108.996381,0.01945297);(109.075613,0.0000388);(109.101259,0.00007002);(109.491447,0.01185385);(109.601677,0.00003999);(109.610327,0.00003197);(109.640403,0.00003825);(109.857889,0.00003618);(109.994123,0.00046476);(110.489873,0.00431658);(110.994854,0.00028966);(111.121624,0.00003519);(111.226738,0.00005586);(112.220212,0.00003482);(112.418493,0.0000456);(112.52659,0.00004039);(113.624045,0.00008855);(114.007747,0.00012256);(114.315538,0.00005893);(115.005833,0.00007914);(115.914205,0.00007621);(116.005264,0.08046859);(116.086722,0.00005188);(116.507065,0.00764882);(116.978064,0.00012366);(116.985935,0.50184174);(117.003116,0.09509655);(117.007146,0.00441577);(117.227276,0.00003902);(117.4988,0.0016128);(117.50446,0.00811855);(117.509046,0.00003298);(117.667219,0.00004937);(117.989239,0.03165859);(118.001588,0.05049211);(118.049761,0.00021015);(118.496724,0.00193121);(118.503415,0.00093422);(118.657402,0.00003533);(118.924986,0.00080899);(118.947502,0.00004248);(118.982039,0.00840931);(118.990064,0.00635565);(118.999661,0.00411777);(119.003944,0.00004498);(119.014288,0.00007143);(119.018969,0.00783809);(119.086131,0.00007634);(119.495342,0.00009961);(119.565699,0.00003297);(119.710242,0.00004817);(119.935734,0.00005279);(119.960406,0.00644304);(119.982064,0.00124808);(120.000235,0.00306093);(120.019477,0.00009906);(120.46127,0.00003655);(120.978849,0.01507439);(121.016195,0.00009976);(121.101296,0.00018979);(121.201529,0.00003183);(121.288389,0.00003047);(122.909268,0.00006453);(123.013087,0.00130433);(124.010986,0.00137974);(124.533041,0.00004638);(125.010421,0.00830751);(125.512018,0.0001767);(126.008394,0.00912644);(126.249847,0.00008594);(126.508912,0.00005011);(127.00688,0.00495908);(127.853881,0.00005112);(128.125334,0.00005627);(129.554426,0.0000567);(130.487913,0.00023746);(130.97116,0.00014062);(131.001579,0.00873526);(131.185685,0.00003099);(131.96131,0.00030976);(132.005041,0.00004869);(132.080788,0.00217219);(132.465284,0.0000989);(132.567221,0.00006695);(132.656349,0.00003616);(132.958198,0.01164211);(133.005447,0.00003599);(133.016299,0.00005739);(133.034632,0.00045439);(133.432748,0.0000954);(133.948404,0.00025522);(134.91995,0.0001039);(134.956233,0.00222369);(134.978845,0.00063729);(134.996446,0.14936799);(135.572266,0.0000496);(135.719103,0.00007305);(135.927529,0.00018735);(135.956565,0.00049079);(135.966308,0.0003841);(135.999875,0.00941444);(136.93537,0.00021705);(136.992456,0.00204288);(137.001097,0.00244902);(137.011813,0.00076943);(137.029538,0.00065343);(137.504206,0.00004418);(137.928115,0.00195172);(137.970953,0.00147011);(137.992782,0.00004949);(137.999556,0.00257902);(138.495236,0.00025967);(138.500745,0.00008163);(138.989421,0.00346166);(138.997934,0.00090783);(139.493092,0.00164669);(140.001992,0.00072642);(140.150069,0.00007682);(140.491542,0.00033342);(141.033547,0.00004544);(141.57257,0.00145222);(142.468113,0.00004624);(144.507427,0.00005251);(144.577862,0.00007529);(145.988422,0.00034263);(146.006927,0.00087335);(146.602964,0.00004038);(146.974343,0.00011528);(147.004809,0.00461967);(147.055446,0.0009532);(147.439549,0.00004938);(148.003179,0.00149269);(148.03748,0.00596098);(148.293211,0.00004882);(148.972045,0.00180532);(149.001337,0.00007932);(149.005826,0.0000446);(149.012195,0.00342838);(149.023512,0.00007273);(149.38005,0.00003396);(149.729335,0.00006453);(149.961177,0.00056332);(150.577813,0.00070756);(150.880348,0.00008998);(150.951055,0.00204301);(150.968929,0.00914768);(151.039735,0.00006474);(151.595477,0.00005458);(151.95914,0.00032009);(152.951886,0.00014421);(152.968461,0.00187702);(152.989467,0.00011821);(153.007144,0.01027598);(153.190614,0.00004609);(153.297359,0.00003449);(153.508785,0.00003615);(153.812082,0.00004001);(153.967194,0.00061);(154.010702,0.00004473);(155.022681,0.00007713);(157.363853,0.00003704);(158.012643,0.00005718);(158.593698,0.00025025);(158.746789,0.00003124);(159.178132,0.00003656);(159.582979,0.00007644);(159.728789,0.0000397);(160.071675,0.00010713);(160.112197,0.00003918);(160.592657,0.00003957);(161.132168,0.00012836);(161.965786,0.00057575);(162.404522,0.00009472);(162.486286,0.00004248);(163.147593,0.0000571);(163.566704,0.0000426);(163.643207,0.0000831);(163.884784,0.00083077);(163.991304,0.00006153);(163.998752,0.0080816);(165.000168,0.00019762);(165.467244,0.00003608);(165.883372,0.00008775);(165.938332,0.0001427);(165.995991,0.00063233);(166.211016,0.00005942);(167.971549,0.00007634);(168.17528,0.00007088);(168.448143,0.00005767);(168.96157,0.00017064);(169.157123,0.00005163);(169.523691,0.00003695);(170.008317,0.00007374);(170.776488,0.00004441);(171.293588,0.00007726);(171.694157,0.00005303);(172.469028,0.00004836);(173.984016,0.00005349);(174.735997,0.00005532);(176.989254,0.02886803);(177.109696,0.00008119);(177.127688,0.00005524);(177.524661,0.00003479);(177.660507,0.00005723);(177.992928,0.00392708);(178.123528,0.00136624);(178.13393,0.02377922);(178.143143,0.00233258);(178.158791,0.0002347);(178.908386,0.00246837);(178.985237,0.0050028);(178.993243,0.00030109);(179.021919,0.0000427);(179.055811,0.00438553);(179.081728,0.00035669);(179.117944,0.0023288);(179.137152,0.0013484);(179.143128,0.00004694);(179.251127,0.00004682);(179.963845,0.00029318);(179.976671,0.00046088);(180.080612,0.00031835);(180.101527,0.00113497);(180.138492,0.00373619);(180.14876,0.00016511);(180.174669,0.0033854);(180.229465,0.0000476);(180.498672,0.00003302);(180.906317,0.00021929);(180.982224,0.00057339);(181.049688,0.00228021);(181.521286,0.00005624);(181.895254,0.00056309);(182.009417,0.0006729);(182.601643,0.00007102);(182.747268,0.00004997);(182.951838,0.00003625);(183.258827,0.00004311);(183.984552,0.00007724)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.226554,0.00007344);(50.352501,0.00016367);(50.769457,0.00017962);(51.012689,0.00011551);(51.434734,0.00006632);(51.741767,0.00005744);(51.789497,0.00005792);(51.791028,0.00006751);(52.223643,0.00015511);(52.362329,0.00006093);(52.37601,0.00008409);(52.684135,0.00005935);(52.720036,0.00010519);(52.753291,0.00005792);(53.075246,0.00005938);(53.470435,0.00006997);(53.482781,0.00004942);(53.566812,0.0001614);(53.606603,0.00006297);(53.800791,0.00005428);(53.829305,0.00006471);(53.842334,0.00019469);(53.862237,0.00004951);(54.0354,0.00004576);(54.117832,0.00005035);(54.285583,0.00014559);(54.581932,0.00010311);(54.986023,0.00098801);(55.480296,0.00008162);(55.562051,0.0001007);(55.934703,0.00005867);(55.957336,0.00006367);(56.965078,0.07942865);(56.966702,0.00136697);(57.119449,0.00006046);(57.234966,0.00005144);(57.728097,0.00005637);(57.758464,0.00008907);(57.928588,0.00012948);(57.935068,0.00043451);(57.973048,0.00013759);(58.029913,0.000081);(58.082691,0.0001392);(58.150769,0.00011509);(58.826677,0.00007645);(58.853705,0.00005287);(58.961052,0.00016041);(59.003769,0.00018559);(59.909136,0.00018062);(60.486108,0.00008157);(60.489091,0.00006133);(60.785483,0.00010554);(60.940755,0.00005212);(60.957937,0.00068369);(61.010896,0.00146613);(61.590377,0.00007848);(62.018689,0.00041977);(62.271167,0.00006638);(62.429885,0.00007086);(62.884906,0.00019416);(64.510605,0.00006316);(64.577221,0.00007425);(65.131073,0.00008579);(65.619304,0.00005799);(65.960269,0.00005479);(65.970518,0.00010746);(66.105818,0.0000593);(66.130975,0.00006244);(66.199484,0.00005105);(66.272805,0.00009168);(66.551031,0.00009986);(66.737181,0.00006119);(66.806377,0.00013476);(66.812528,0.00006031);(66.954401,0.00012202);(67.054349,0.00014048);(67.250067,0.00006085);(67.408288,0.00013323);(67.523923,0.00006088);(67.583474,0.00011039);(67.806522,0.00005624);(68.567138,0.00004768);(69.399887,0.00005795);(69.592696,0.00005501);(69.659875,0.00009157);(69.663855,0.00004907);(69.679883,0.0000641);(70.244098,0.00011628);(70.372602,0.000072);(70.894334,0.00007719);(70.957938,0.00076449);(70.980422,0.00006674);(71.929367,0.00022433);(71.951948,0.00712317);(72.08463,0.00016158);(72.266101,0.00010128);(72.669153,0.00007747);(72.728173,0.00007985);(72.937262,0.00048319);(73.19893,0.00008676);(73.313685,0.00012586);(73.817071,0.00007127);(74.103333,0.00008413);(74.975855,0.00006775);(75.239328,0.00015066);(75.394102,0.00016999);(75.561002,0.00018993);(76.050557,0.0009499);(76.754863,0.00005685);(76.894557,0.00008892);(76.998402,0.00170722);(77.068173,0.00007862);(77.501837,0.00014786);(77.50558,0.00006326);(77.694504,0.00005781);(77.916991,0.00017302);(77.996295,0.00006474);(78.199622,0.00008015);(78.223873,0.0001807);(78.586488,0.00005376);(79.021196,0.00278663);(80.422456,0.00020641);(80.692499,0.00019606);(81.0699,0.00012262);(81.220358,0.00015565);(81.634111,0.00006414);(82.646692,0.00005325);(82.928059,0.00007162);(83.704319,0.00007781);(83.948337,0.00006487);(84.825392,0.00011214);(84.899074,0.00007341);(84.959897,0.00007576);(85.274026,0.00004969);(85.379407,0.00011834);(86.003566,0.00546533);(86.156979,0.00007678);(86.206811,0.00005784);(86.361773,0.00006711);(86.498662,0.0000952);(87.001541,0.00077161);(87.437289,0.0000527);(88.000047,0.00052187);(88.300043,0.00018917);(88.467501,0.00009494);(88.67773,0.00005399);(88.917898,0.00017221);(89.888508,0.00016589);(90.48318,0.00009549);(90.947663,0.00032726);(91.480898,0.00012252);(91.921026,0.00005164);(92.4797,0.00009016);(92.89739,0.00016559);(93.069745,0.00008831);(93.113585,0.00005979);(93.498833,0.00015754);(94.249324,0.00016387);(94.747175,0.00009929);(95.008902,0.00074602);(95.545838,0.00006145);(95.760249,0.00006974);(96.00682,0.00006355);(97.31681,0.00011384);(97.728705,0.00005817);(97.836916,0.00013323);(97.85122,0.0001122);(97.994739,0.00042774);(98.267911,0.00024015);(98.97538,1.0);(98.992476,0.00024424);(99.277529,0.00012997);(99.488221,0.00760571);(99.978708,0.05899245);(99.990941,0.00033949);(100.486175,0.00897991);(100.62808,0.00015052);(100.971457,0.01596116);(100.979583,0.00919328);(101.00317,0.10912705);(101.008531,0.00242809);(101.484618,0.00268455);(101.949887,0.02378361);(101.9715,0.002485);(102.002438,0.00016389);(102.006455,0.00038879);(102.482472,0.00006855);(102.93018,0.0001668);(102.968259,0.02841897);(102.972001,0.00008105);(102.998884,0.00058118);(104.963571,0.00007834);(105.547715,0.00020777);(105.736902,0.00006747);(106.523682,0.00006851);(106.999946,0.0199968);(107.038401,0.00004914);(107.501668,0.00055934);(107.997874,0.02270552);(108.00177,0.00066901);(108.493483,0.02844202);(108.497577,0.00076951);(108.924328,0.000077);(108.996322,0.0124137);(109.207199,0.00005521);(109.491452,0.03179786);(109.495466,0.00121625);(109.531299,0.00015481);(109.992971,0.0004394);(110.489899,0.01525656);(111.487306,0.00005331);(112.325006,0.00018743);(112.488366,0.0000988);(112.677747,0.00015469);(113.040637,0.00007998);(113.454035,0.00005323);(113.641885,0.00020211);(113.789721,0.0000846);(115.122117,0.00014673);(115.501168,0.00016352);(115.614585,0.00015124);(116.000994,0.00019587);(116.005306,0.05293498);(116.141766,0.00019856);(116.499873,0.00010021);(116.506974,0.00368724);(116.868122,0.00009439);(116.985923,0.50149732);(117.003138,0.05684598);(117.007274,0.00266097);(117.118944,0.00005287);(117.498786,0.00485463);(117.504527,0.00427568);(117.97766,0.00019511);(117.989284,0.03067141);(118.001615,0.03200176);(118.496788,0.00700849);(118.50258,0.00010719);(118.558201,0.00008725);(118.613913,0.0001512);(118.924789,0.00028459);(118.98202,0.00779352);(118.990142,0.00562327);(118.999615,0.00080265);(119.018954,0.01172754);(119.134478,0.00012566);(119.381949,0.00006086);(119.495154,0.00216086);(119.960481,0.00626646);(119.982089,0.00048665);(120.000258,0.00092364);(120.019677,0.00033864);(120.978789,0.01370587);(121.01651,0.0004447);(121.074543,0.00019239);(121.170252,0.00008716);(123.01304,0.00060712);(123.098549,0.00006763);(123.585232,0.00019867);(124.011084,0.00022302);(125.010434,0.00407463);(125.678466,0.00006132);(126.008399,0.00448763);(127.007005,0.00174384);(127.783472,0.00015601);(129.027981,0.00006595);(131.001652,0.00775145);(131.190632,0.00005937);(131.380004,0.00006572);(132.005091,0.00006559);(132.080731,0.00034247);(132.958205,0.00768776);(134.181014,0.00006035);(134.398984,0.00017088);(134.978155,0.00024305);(134.99648,0.14021001);(135.999922,0.00832616);(136.112314,0.00009268);(136.992559,0.0014242);(137.000786,0.00182198);(137.011714,0.00018411);(137.029544,0.00105034);(137.702462,0.0001212);(137.927546,0.00021454);(137.971032,0.00164157);(138.75138,0.0000713);(138.935662,0.00020772);(138.989497,0.00370812);(139.085723,0.00017506);(140.002051,0.00054261);(141.352163,0.0001739);(144.014489,0.00007357);(144.271601,0.00008341);(146.067809,0.00019801);(146.915325,0.00017038);(147.055315,0.00024343);(148.037364,0.00366265);(149.01225,0.00256327);(149.971848,0.00006362);(150.862766,0.00019396);(150.968831,0.00410304);(151.814401,0.00005747);(152.962126,0.00008824);(152.969288,0.00026287);(152.989415,0.00013424);(153.007017,0.00895275);(153.967169,0.00006326);(153.979624,0.00007597);(154.010338,0.00013402);(158.205691,0.00008082);(159.557479,0.00012616);(159.84039,0.00012086);(160.634163,0.00018692);(162.796346,0.00013328);(163.616482,0.00014466);(163.663933,0.00010569);(163.884698,0.00136949);(163.998886,0.00146701);(164.991724,0.0001516);(165.883656,0.00006335);(168.485941,0.00015964);(172.140816,0.00020445);(172.602925,0.00010153);(175.389981,0.00008448);(175.586947,0.00006842);(175.642391,0.00012507);(176.989307,0.00304083);(177.992052,0.00007078);(178.034823,0.00007567);(178.124845,0.00067197);(178.13389,0.01587912);(178.142224,0.00067197);(178.275264,0.00016323);(178.908212,0.00047665);(179.137716,0.00033076);(180.17496,0.00036326);(181.208958,0.00009033);(181.895532,0.00081968);(182.00895,0.00006355);(182.164627,0.00015711);(183.337398,0.00011806)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.008651,0.00022653);(50.146584,0.00017794);(50.370583,0.00007964);(50.448437,0.00009376);(50.558728,0.00017648);(50.811582,0.00008607);(51.005105,0.00006737);(51.096401,0.00007344);(51.164507,0.00021627);(51.298623,0.00010817);(52.12165,0.00008348);(52.639925,0.00005813);(52.748349,0.00012357);(53.215032,0.00007101);(53.41511,0.00017408);(54.310688,0.00008086);(54.444204,0.00006442);(54.620505,0.00015878);(54.670556,0.00006158);(54.985984,0.00105268);(55.054552,0.00035464);(55.15666,0.00006859);(55.277204,0.00020703);(55.361523,0.00007869);(55.423445,0.00006935);(55.934689,0.00147253);(55.957597,0.00007595);(56.049772,0.00024348);(56.256324,0.00021874);(56.362635,0.00010904);(56.513074,0.00010815);(56.921746,0.00008208);(56.965078,0.41650517);(57.184361,0.00007298);(57.381803,0.00013748);(57.93507,0.0035838);(57.973303,0.00010214);(58.05058,0.00019115);(58.095989,0.00018113);(58.164743,0.00026826);(58.365133,0.00007104);(58.367966,0.00017228);(58.961071,0.0052061);(59.197485,0.00012718);(59.369576,0.00026564);(59.766062,0.00007297);(59.883708,0.0000948);(59.961194,0.00018333);(60.170136,0.00014261);(60.362266,0.00010033);(60.638715,0.00019331);(60.710979,0.00016718);(60.957906,0.01061983);(61.010881,0.00428864);(61.107956,0.00009487);(61.335538,0.00019415);(61.86168,0.00007265);(61.970358,0.00007256);(62.018591,0.00018988);(62.260686,0.00020586);(62.316393,0.00017172);(62.604945,0.00005697);(62.892011,0.00010524);(62.934164,0.0000745);(63.043267,0.00024759);(63.069743,0.00008573);(63.445777,0.0001448);(63.593375,0.00007229);(63.710626,0.00009822);(63.743465,0.00007346);(63.998035,0.00032433);(64.308369,0.00008826);(64.318258,0.00006772);(64.46954,0.00018728);(64.609284,0.00006598);(64.690573,0.00007122);(64.883729,0.00023342);(65.018245,0.00009308);(65.034861,0.00011194);(65.039723,0.00009138);(65.25083,0.00007561);(65.414226,0.00009765);(65.449834,0.00016631);(65.970162,0.000104);(66.435047,0.00019502);(66.494655,0.00021737);(66.562172,0.00017606);(66.607625,0.00018197);(66.782933,0.0002339);(66.815622,0.00016971);(66.879336,0.00013295);(66.915251,0.00016544);(66.949007,0.00009989);(67.054434,0.00010988);(67.498272,0.00006272);(67.620411,0.00011286);(67.964251,0.00006076);(67.99319,0.00021846);(68.500194,0.00017849);(68.705193,0.00012898);(68.757808,0.00009516);(68.991026,0.00016366);(69.136371,0.00007523);(69.426915,0.0000601);(69.48686,0.00011378);(69.596309,0.00008256);(69.618979,0.00008749);(69.790887,0.00006011);(70.014805,0.00009718);(70.033866,0.00025143);(70.065158,0.00016107);(70.170802,0.00013938);(70.186278,0.00006181);(70.262741,0.00024413);(70.351706,0.00008904);(70.484939,0.00011074);(70.78841,0.0000639);(70.957915,0.00500232);(70.978363,0.00007541);(70.980518,0.00354769);(71.215327,0.00022077);(71.307953,0.00009818);(71.601583,0.00045079);(71.604748,0.00025085);(71.606963,0.00008673);(71.894796,0.00006322);(71.929146,0.00026841);(71.951937,0.0422078);(72.111531,0.00008849);(72.175523,0.00012309);(72.733063,0.00015225);(72.937186,0.01064291);(73.786097,0.00010275);(73.956224,0.00007593);(73.967517,0.00010883);(74.843803,0.00014172);(74.975371,0.00114491);(75.345314,0.0001677);(75.375369,0.00019842);(75.47112,0.00007128);(75.754648,0.00019945);(75.945283,0.00021827);(76.050509,0.00057371);(76.070863,0.00007971);(76.547726,0.00006768);(76.932215,0.00010572);(76.998298,0.02213128);(77.166343,0.00006859);(77.413751,0.00023674);(77.996245,0.00762408);(78.491903,0.00134796);(78.994751,0.00477246);(79.021262,0.00832289);(79.054213,0.00080158);(79.066764,0.00011426);(79.100086,0.0000986);(79.288027,0.00006915);(79.489705,0.00006572);(79.604758,0.00016222);(79.979314,0.00006534);(80.532247,0.00013555);(80.993364,0.00016168);(81.070023,0.00029981);(81.113324,0.00008696);(81.630996,0.00009799);(81.757476,0.00008217);(82.830548,0.00008123);(83.055861,0.00008301);(83.424988,0.0000683);(84.368468,0.00007566);(84.389168,0.00008995);(85.338339,0.00014418);(85.747518,0.00007291);(86.003577,0.06367282);(86.503158,0.00009902);(86.505469,0.00043003);(87.001528,0.02821161);(87.989514,0.00022654);(88.000046,0.01994975);(88.936734,0.00010961);(88.968312,0.00029345);(88.9855,0.0000804);(88.997787,0.00008184);(89.485033,0.00007985);(89.831442,0.00013071);(89.998459,0.00053556);(90.099726,0.00008022);(90.257086,0.00013296);(90.482948,0.00026315);(90.853814,0.00006964);(90.947713,0.0009505);(91.054145,0.00020081);(91.480946,0.00021813);(92.417428,0.00010485);(93.011438,0.00031495);(93.888181,0.00008724);(94.256396,0.00019815);(94.759865,0.00010873);(95.008854,0.01950121);(96.006748,0.00744515);(96.010865,0.00007912);(96.330805,0.00008269);(96.731152,0.00024615);(97.00537,0.00533396);(98.072439,0.00006657);(98.969738,0.00036987);(98.975387,1.0);(99.488246,0.0148723);(99.795956,0.00006983);(99.978703,0.06118996);(99.982196,0.00104545);(99.990526,0.00024061);(100.119264,0.00028249);(100.151746,0.0000845);(100.249171,0.00007372);(100.483105,0.00008617);(100.486173,0.0152132);(100.89444,0.00085159);(100.971462,0.01650499);(100.974898,0.00008975);(100.976153,0.00008267);(100.979569,0.00938886);(101.00321,0.01356837);(101.008423,0.00369564);(101.484687,0.00660153);(101.569438,0.00015166);(101.949884,0.02905932);(101.971486,0.00187684);(102.091403,0.00012708);(102.199483,0.00019343);(102.482627,0.00008582);(102.968279,0.02983404);(103.665703,0.00023088);(104.127877,0.00020724);(104.183277,0.00014812);(104.469974,0.00008638);(104.775121,0.0001683);(104.936517,0.00030373);(105.855732,0.0000748);(105.93227,0.00006085);(105.945194,0.0001032);(105.990542,0.00198691);(105.999525,0.00007889);(107.000005,0.00207536);(107.696209,0.00015496);(107.732734,0.00019756);(107.99787,0.00220525);(108.489669,0.00036559);(108.493471,0.04904044);(108.988196,0.00009073);(108.995849,0.00235412);(109.49144,0.05378758);(109.975271,0.00024864);(109.992702,0.00104164);(110.07256,0.00021578);(110.489907,0.02944407);(111.137322,0.00008588);(111.487927,0.000568);(112.256798,0.00007747);(112.488427,0.00031257);(112.545366,0.00006814);(113.476821,0.00017602);(114.042349,0.00006998);(115.789006,0.00018814);(115.933575,0.00009996);(116.005309,0.01001786);(116.26945,0.00010735);(116.344051,0.00023405);(116.49996,0.00009);(116.985925,0.50046804);(117.003143,0.01254378);(117.086909,0.00016673);(117.498779,0.01184851);(117.504468,0.00045746);(117.976469,0.00023105);(117.989279,0.03085177);(118.001601,0.00536282);(118.496771,0.00976766);(118.866857,0.00010495);(118.924819,0.00020727);(118.98202,0.00854225);(118.990152,0.00559167);(119.018996,0.01671894);(119.495266,0.00540249);(119.960533,0.00845938);(119.982064,0.00072034);(120.019879,0.00040462);(120.061348,0.00008349);(120.978872,0.01382884);(121.016579,0.00021071);(121.116196,0.00011384);(122.288669,0.00019345);(122.476889,0.00009981);(123.012705,0.00006977);(123.787863,0.00023753);(124.119134,0.00023859);(124.386862,0.00008377);(124.775778,0.00008525);(125.010616,0.00022804);(125.059787,0.00018421);(125.747515,0.00007823);(126.008719,0.00028187);(126.017499,0.00009411);(126.133082,0.00008644);(126.797306,0.00009389);(126.973789,0.00009987);(128.038246,0.00018332);(129.466486,0.00007608);(129.672438,0.0002231);(130.606632,0.0000626);(131.001637,0.00674316);(132.081102,0.00025436);(132.356854,0.00006803);(132.958246,0.00414677);(133.78722,0.00007841);(134.591207,0.00009844);(134.817172,0.00018572);(134.978408,0.00011281);(134.996487,0.13461553);(135.999935,0.00722664);(136.992673,0.00152506);(137.000802,0.0006969);(137.011732,0.00014246);(137.02945,0.00179165);(137.53072,0.00014341);(137.971118,0.00201509);(138.458465,0.00007559);(138.989545,0.0030305);(139.858264,0.00007162);(140.001989,0.00036388);(140.050439,0.00013134);(140.388068,0.00007148);(141.876348,0.00007613);(141.885516,0.00009527);(142.84031,0.00006411);(143.011607,0.00024276);(143.693751,0.00011899);(145.000995,0.00015301);(146.72532,0.00012747);(146.946336,0.00024461);(147.882844,0.00009862);(147.95155,0.00013334);(148.037533,0.00078498);(149.01228,0.00233979);(149.213293,0.00007117);(149.603862,0.00007372);(150.362335,0.00020365);(150.580454,0.00021263);(150.968828,0.00081766);(151.890481,0.00010354);(151.93937,0.00011744);(152.409557,0.00007314);(152.969273,0.00014736);(153.007095,0.00806828);(153.1986,0.00007409);(154.010289,0.00008092);(154.462574,0.0001883);(156.010775,0.0002015);(158.198365,0.00010763);(159.226736,0.00009439);(160.151842,0.00007259);(160.220746,0.00010896);(161.460496,0.00007165);(161.507948,0.00020696);(161.737286,0.00007657);(162.192219,0.0001315);(162.250631,0.00006134);(163.884894,0.00183231);(164.589712,0.0002128);(164.796455,0.00010225);(165.380958,0.00010517);(168.325261,0.00019366);(169.029668,0.00013566);(170.437735,0.0001753);(173.805853,0.00014338);(175.64571,0.00012419);(175.77599,0.0001867);(177.845722,0.00009462);(178.133864,0.01430785);(178.594846,0.00010063);(178.620487,0.00009175);(179.136805,0.00028812);(180.081227,0.00015239);(180.249234,0.00023967);(180.450154,0.00016458);(181.895506,0.00081924);(183.020814,0.00006573)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.425738,0.00219163);(50.564655,0.00201867);(50.678279,0.00220107);(50.701153,0.00198933);(52.822373,0.002159);(53.225926,0.00239694);(53.707441,0.00209189);(53.794355,0.00223348);(54.219253,0.00242253);(54.42369,0.00222499);(55.595642,0.00212831);(56.233634,0.00200443);(57.033184,0.00295625);(57.164368,0.00193536);(57.842526,0.00217895);(57.974298,0.03707099);(58.616279,0.00229631);(59.012454,0.26844528);(59.520882,0.00206284);(59.651774,0.00211262);(60.661933,0.00202031);(60.755223,0.00209336);(61.986958,0.14869678);(62.020664,0.00240219);(62.536271,0.00194102);(62.983987,0.00292167);(63.960997,0.00259904);(63.991202,0.02502976);(64.028763,0.00224765);(64.543565,0.00235117);(65.24966,0.00207683);(65.649398,0.0020553);(65.728557,0.00207085);(65.997309,0.00247994);(66.374585,0.00215372);(66.758378,0.00231405);(66.935428,0.00208413);(67.772831,0.00204253);(69.394971,0.00243289);(71.012508,0.01618047);(72.991755,0.00831923);(73.028039,0.01336709);(74.589589,0.00208943);(75.007395,0.0028596);(78.9176,0.00292764);(78.957719,0.02057532);(79.148729,0.00245427);(79.590863,0.00224968);(79.62755,0.00247441);(79.955973,0.2142814);(80.963829,0.01038122);(81.671436,0.00205971);(81.734897,0.00216661);(81.747706,0.00236491);(82.588225,0.00236931);(83.048722,0.00233499);(85.173681,0.00213128);(87.007479,0.01729379);(87.589331,0.00254157);(87.980121,0.00208626);(88.855885,0.00215157);(89.924441,0.01715862);(90.312196,0.00216328);(90.932336,0.00702012);(91.431857,0.00207242);(91.919912,0.01112212);(92.804078,0.00243638);(92.927624,0.00975261);(94.979475,0.44924783);(95.915434,1.0);(96.914816,0.01115332);(96.958768,0.31801103);(96.968231,0.04428122);(97.911261,0.1297738);(98.212507,0.00199552);(98.240166,0.00200882);(98.699116,0.00221596);(99.007339,0.00220801);(99.924376,0.02507111);(101.059546,0.00561168);(101.372587,0.00231785);(102.048732,0.00240773);(104.127564,0.00211641);(104.959137,0.00208037);(105.036473,0.02406267);(106.934351,0.01885288);(107.012436,0.00955574);(107.578047,0.00225737);(108.020327,0.02505258);(108.351164,0.00203146);(109.589275,0.00230878);(110.073553,0.00214542);(110.79712,0.00210961);(111.117105,0.00221673);(114.620677,0.00230465);(114.935034,0.01196372);(115.038714,0.00346431);(115.316792,0.00197793);(117.017977,0.01590535);(119.113286,0.00251035);(119.862812,0.00243348);(121.028266,0.24996118);(121.074459,0.00261299);(121.302231,0.00218114);(122.892948,0.0601585);(125.86775,0.00238692);(129.090977,0.03456499);(131.060246,0.00288872);(131.070509,0.00254778);(134.023742,0.00271785);(135.007547,0.024857);(135.044112,0.00269638);(136.015413,0.34061569);(136.938868,0.00662212);(137.400315,0.00246607);(141.088758,0.00236824);(141.865838,0.00225547);(141.93534,0.0074988);(144.896288,0.00496928);(145.151195,0.00221315);(145.265625,0.00237305);(145.897943,0.32402184);(146.890753,0.00347004);(146.897339,0.94775095);(147.029145,0.0375367);(148.599903,0.00234198);(148.89948,0.26088602);(149.008525,0.01799005);(149.096165,0.01515617);(149.238794,0.00203984);(149.787577,0.00207636);(150.030643,0.00629993);(151.038995,0.06647216);(151.13752,0.00292873);(153.252718,0.00210533);(153.620064,0.00235078);(160.319466,0.00225286);(162.019245,0.00243424);(163.026367,0.08910603);(163.075437,0.01524122);(164.010389,0.13321108);(164.069929,0.00232588);(165.039921,0.08730167);(170.874835,0.0022715);(175.060623,0.00313593);(175.096611,0.01689054);(175.908867,0.07533136);(176.03364,0.00249161);(176.049285,0.00262105);(176.468746,0.0021111);(176.816929,0.0057458);(176.825516,0.00301405);(176.857713,0.02229338);(176.90817,0.19874934);(177.017995,0.00255299);(177.067471,0.0115628);(177.091333,0.10687417);(177.859106,0.02613433);(178.050029,0.04574561);(178.814228,0.02279715);(178.857795,0.01499542);(178.879752,0.0115241);(178.894758,0.00230159);(178.910311,0.05030829);(178.919325,0.00346309);(179.034353,0.05970499);(179.055735,0.01481423);(179.106858,0.16057105)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.434465,0.00251079);(50.783203,0.00250395);(50.992373,0.00216401);(51.52429,0.00262394);(51.876203,0.00216857);(52.442232,0.00247823);(52.554403,0.00243118);(52.563797,0.00215147);(52.788778,0.00216846);(53.240717,0.00210629);(54.393759,0.00257249);(55.089055,0.002521);(55.305228,0.00224446);(55.806815,0.00215259);(56.121277,0.00208643);(56.357388,0.00267037);(56.986144,0.00215609);(57.141908,0.00214471);(57.415827,0.00236654);(57.974262,0.06665354);(57.975772,0.00217055);(59.012454,0.27945508);(59.909515,0.0023809);(60.015864,0.00228938);(60.433273,0.00226972);(60.948646,0.00207057);(61.497616,0.00222547);(61.710873,0.00225809);(61.754132,0.00229786);(61.986953,0.15768896);(62.36825,0.00200453);(62.84538,0.0022448);(63.230123,0.00222414);(63.378986,0.00258739);(63.683098,0.00222819);(63.84278,0.00244036);(63.99121,0.02588552);(65.227061,0.0021656);(65.33977,0.00205668);(65.997097,0.00735002);(66.160002,0.00229716);(67.321275,0.00216809);(69.961071,0.00237799);(70.403271,0.00216255);(71.012532,0.00903706);(72.739434,0.00247732);(73.028159,0.02186084);(73.257338,0.00282797);(74.503265,0.00236772);(74.989284,0.00870322);(75.007653,0.00277952);(76.523814,0.00230165);(77.847459,0.00219117);(78.377757,0.00227152);(78.917502,0.01246625);(78.957683,0.1074986);(79.919308,0.00229271);(79.955984,0.36826469);(80.255314,0.00221714);(80.96389,0.01110996);(81.09835,0.00225978);(81.557721,0.00233612);(86.893347,0.00228635);(87.007357,0.00585689);(88.780974,0.00265697);(88.83977,0.00240093);(89.924273,0.01528492);(90.445803,0.00239967);(90.751397,0.0023254);(91.754171,0.00290801);(91.919717,0.00440363);(92.467109,0.00245011);(92.927463,0.00365876);(92.999991,0.01629229);(93.995214,0.00281398);(94.979503,0.42663378);(95.729962,0.00258797);(95.915443,0.97205238);(95.919021,0.00209524);(96.9146,0.00430115);(96.958773,0.30076233);(96.968174,0.00946836);(97.911159,0.11555344);(99.924427,0.04689469);(104.085486,0.00226569);(104.93329,0.00278834);(105.036406,0.03691659);(105.351723,0.00252214);(105.662406,0.00211334);(106.93427,0.00702987);(108.020365,0.12088554);(109.583798,0.00237203);(110.103699,0.00295684);(110.236637,0.00228695);(113.124012,0.00275794);(113.176276,0.00250698);(114.900309,0.00234868);(114.935012,0.00344943);(117.018122,0.00249135);(117.034175,0.00258646);(117.20636,0.00257486);(117.330018,0.00233959);(117.463154,0.00209453);(118.291631,0.00236657);(120.042873,0.00234695);(120.58534,0.00216925);(121.028211,0.09226279);(121.327771,0.00257253);(122.892872,0.01726469);(129.862337,0.0024653);(131.128626,0.00239314);(131.792956,0.00227321);(133.015443,0.00906429);(133.709471,0.00245826);(134.02346,0.00541709);(134.253118,0.00243918);(134.899503,0.00237898);(135.007358,0.00558383);(135.282192,0.00251299);(136.015368,0.26151231);(136.938819,0.00877746);(140.95749,0.00229013);(144.889998,0.00315434);(144.896399,0.00584472);(145.890229,0.02779059);(145.897958,0.38278385);(146.897358,1.0);(147.028947,0.00999211);(148.899455,0.2930819);(149.008096,0.00303999);(149.096108,0.00257666);(151.039046,0.01106138);(151.544982,0.00261098);(151.925823,0.00334668);(159.123952,0.00243375);(159.467657,0.00253602);(159.851104,0.00232446);(160.026085,0.00309679);(161.034559,0.00285392);(161.884625,0.00859596);(162.018827,0.01158968);(162.673297,0.00289152);(163.02629,0.01633593);(163.07561,0.00272252);(164.010634,0.00606824);(171.619971,0.00232358);(174.412484,0.00254673);(176.90794,0.00578289);(177.0914,0.00622432);(177.85908,0.02223532);(177.879785,0.00553209);(178.814422,0.00512529);(178.857123,0.00601086);(179.106759,0.05870014);(180.637574,0.00234158)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,3.457038913);(29.03912516,0.501046489);(41.03912516,11.28740444);(43.05477522,1.979989064);(46.9955461,0.109647597);(58.9955461,0.1175476076);(64.95196703,0.0711493391);(66.9676171,0.0090939882);(70.9955461,1.661217622);(73.01119616,5.830881619);(75.02684622,6.960670836);(80.98326716,0.0178660267);(90.9676171,0.0326965649);(92.98326716,0.0195101627);(98.9396881,0.0457422886);(104.9832672,1.299074264);(106.9989172,2.258365193);(109.0145673,0.1873558602);(112.9553382,0.0327111181);(122.9396881,0.0867137229);(136.9553382,5.872311242);(138.9709882,4.19298221);(150.9709882,0.5507697473);(152.9866383,0.9247140827);(162.9709882,1.668742904);(179.0022884,50.82475709)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,1.58607079);(29.03912516,0.1363411634);(41.03912516,13.95835375);(43.05477522,0.6515297455);(46.9955461,0.1227076743);(58.9955461,0.3689529043);(64.95196703,0.8187209107);(66.9676171,0.4899775172);(70.9955461,8.92971451);(73.01119616,36.77626157);(75.02684622,4.464181933);(80.98326716,0.1283918842);(90.9676171,0.0988401166);(92.98326716,0.0178715855);(98.9396881,0.7321769595);(104.9832672,5.163568568);(106.9989172,1.626128647);(109.0145673,0.9668373062);(112.9553382,0.335028376);(122.9396881,0.2550159617);(136.9553382,5.612839337);(138.9709882,8.002415693);(150.9709882,0.2041444985);(152.9866383,0.398212737);(162.9709882,0.6131763767);(179.0022884,7.542539488)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,12.60481627);(29.03912516,1.214891497);(41.03912516,42.56006428);(43.05477522,4.900028616);(46.9955461,1.794646469);(58.9955461,4.057609796);(64.95196703,0.7625545668);(66.9676171,0.1609839642);(70.9955461,5.662194978);(73.01119616,13.17654691);(75.02684622,2.473962823);(80.98326716,0.145234602);(90.9676171,0.7068261688);(92.98326716,0.3433349316);(98.9396881,0.2453419137);(104.9832672,0.632752594);(106.9989172,0.3942568722);(109.0145673,0.120639443);(112.9553382,0.1283251791);(122.9396881,1.555901187);(136.9553382,4.539513613);(138.9709882,0.6356099877);(150.9709882,0.3997413138);(152.9866383,0.0899280659);(162.9709882,0.5443746391);(179.0022884,0.1499193129)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.1854709073);(27.0234751,0.3082068865);(32.97989603,0.0835496852);(39.0234751,4.3506855);(41.03912516,4.331828702);(44.97989603,0.0627390828);(46.9955461,0.0153358141);(56.97989603,0.006577532);(64.95196703,0.0493556379);(68.97989603,1.696363261);(70.9955461,3.334538266);(73.01119616,8.040542703);(78.9676171,0.0503566592);(96.92403803,0.2116826839);(102.9676171,8.706820069);(104.9832672,2.94675177);(106.9989172,1.096225821);(110.9396881,0.1249068114);(120.924038,0.0087932546);(134.9396881,1.436010662);(136.9553382,9.853382711);(148.9553382,0.5052762266);(150.9709882,2.856814251);(160.9553382,0.4358882642);(176.9866383,49.30189684)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0741481401);(27.0234751,0.0905824194);(32.97989603,4.152693053);(39.0234751,5.639858032);(41.03912516,3.440435416);(44.97989603,0.7016051364);(46.9955461,1.03232907);(56.97989603,0.0707518548);(64.95196703,1.018927056);(68.97989603,4.808207898);(70.9955461,7.434811153);(73.01119616,33.12300852);(78.9676171,0.7649794233);(96.92403803,0.1497538349);(102.9676171,17.85092784);(104.9832672,5.14074539);(106.9989172,1.761195465);(110.9396881,0.1355328854);(120.924038,0.003706565);(134.9396881,0.5791447412);(136.9553382,2.601825202);(148.9553382,0.0963282227);(150.9709882,0.8166360702);(160.9553382,0.1100487498);(176.9866383,8.401817866)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.5879757057);(27.0234751,0.2288441927);(32.97989603,3.131370433);(39.0234751,18.23471357);(41.03912516,12.36580886);(44.97989603,0.0406908953);(46.9955461,0.0358921843);(56.97989603,0.2349202992);(64.95196703,4.720086045);(68.97989603,5.221630722);(70.9955461,3.602426987);(73.01119616,11.97997877);(78.9676171,0.3312138408);(96.92403803,4.728918078);(102.9676171,14.58059314);(104.9832672,1.129974129);(106.9989172,1.242212851);(110.9396881,0.7437663246);(120.924038,0.4392420022);(134.9396881,5.732676078);(136.9553382,8.109669175);(148.9553382,0.3436163201);(150.9709882,0.3102731336);(160.9553382,0.6139363701);(176.9866383,1.309569887)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(73.01065,100.0);(104.98272,20.39);(106.99837,10.06);(136.95479,59.66)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,30.88);(73.01065,100.0);(75.0263,14.3);(102.96707,13.15);(104.98272,16.08)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,75.94);(41.03858,30.23);(44.97935,76.81);(46.995,35.93);(64.95142,56.31);(73.01065,100.0);(75.0263,24.99);(102.96707,27.34)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(64.95252,100.0);(73.01174,50.08);(102.96817,57.83);(106.99947,50.25);(136.95589,27.78);(176.98719,33.12)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(64.95252,88.24);(68.98044,27.92);(70.99609,27.87);(73.01174,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(64.95252,31.36);(68.98044,100.0);(70.99609,15.72);(102.96817,19.81)

Food Sources

	Name	Group
	Garlic	Vegetables, Onion-family	Publications	Show
	Onion	Vegetables, Onion-family	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

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Showing entry for Diallyl trisulfide