PhytoHub: Showing entry for Diallyl sulfide

Diallyl sulfide

Identification

PhytoHub ID

PHUB000756

Name

Diallyl sulfide

Systematic Name

Not Available

Synonyms

Allyl sulfide
DAS
Diallyl monosulphide
Thioallyl ether

CAS Number

Not Available

Average Mass

114.21

Monoisotopic Mass

114.050321496

Chemical Formula

C₆H₁₀S

IUPAC Name

3-(prop-2-en-1-ylsulfanyl)prop-1-ene

InChI Key

UBJVUCKUDDKUJF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

SMILES

C=CCSCC=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.64e-01 g/l
LogS (ALOGPS): -2.64
LogP (ALOGPS): 2.12
Hydrogen Acceptors: 0
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 0.0
Refractivity: 37.3155
Polarizability: 13.616672247027505
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: 4489
PubChem: 11617
Chemistry Dashboard: DTXSID6060470
KNApSAcK: C00001244
PeakForestCompound: 000581

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.92);(27.0,13.92);(29.0,3.57);(37.0,5.55);(38.0,10.25);(39.0,87.04);(40.0,10.29);(41.0,76.21);(42.0,5.5);(45.0,99.99);(46.0,12.81);(47.0,21.66);(53.0,4.61);(58.0,5.55);(59.0,5.38);(67.0,10.55);(68.0,9.15);(69.0,7.05);(71.0,22.34);(72.0,44.09);(73.0,53.56);(74.0,6.07);(79.0,5.12);(80.0,15.55);(81.0,15.29);(85.0,8.81);(86.0,8.37);(87.0,4.76);(99.0,18.25);(114.0,32.22)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,5.92);(27.0,13.92);(29.0,3.57);(37.0,5.55);(38.0,10.25);(39.0,87.04);(40.0,10.29);(41.0,76.21);(42.0,5.5);(45.0,99.99);(46.0,12.81);(47.0,21.66);(53.0,4.61);(58.0,5.55);(59.0,5.38);(67.0,10.55);(68.0,9.15);(69.0,7.05);(71.0,22.34);(72.0,44.09);(73.0,53.56);(74.0,6.07);(79.0,5.12);(80.0,15.55);(81.0,15.29);(85.0,8.81);(86.0,8.37);(87.0,4.76);(99.0,18.25);(114.0,32.22)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,5.009664167);(26.01510062,2.002918237);(27.02292522,3.317687225);(28.03074982,0.7095123173);(29.03857442,0.5901394831);(38.01510062,0.9052931655);(39.02292522,14.04267312);(40.02631926,0.4778976884);(40.03074982,9.030660047);(41.03857442,25.27104638);(42.04199366,0.8676020894);(42.04639902,3.219149866);(43.05422362,1.619600612);(44.06204822,0.714174921);(44.97934602,1.81140792);(46.99499522,1.47847091);(69.98717062,0.6207718375);(70.99499522,2.719782339);(72.00281982,2.215771883);(73.01064442,8.309124094);(74.01846902,1.806093572);(75.02629362,1.579502406);(85.01064442,0.7343416926);(86.01846902,1.380655613);(87.02629362,1.223040031);(88.03411822,1.080473744);(89.04194282,0.64045782);(98.01846902,0.4783715979);(99.02629362,0.8852300452);(113.0419428,1.054275954);(114.0497674,4.204209222)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,4.130145468);(26.01510062,1.887987134);(27.02292522,3.127312279);(39.02292522,13.21098014);(40.03074982,8.512464295);(41.03857442,23.82094763);(42.04639902,3.034429173);(43.05422362,1.526664973);(46.99499522,1.367011712);(70.99499522,3.685110292);(72.00281982,2.088626849);(73.01064442,7.677408562);(74.01846902,1.702456627);(75.02629362,1.488867676);(114.0497674,3.962964026)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.319447,0.001062);(50.420734,0.00090872);(51.119229,0.00111);(51.983663,0.0010001);(52.387441,0.00094693);(53.001826,0.00149786);(53.051954,0.00122812);(53.772535,0.00086681);(53.822933,0.00104474);(54.045559,0.00105674);(54.889213,0.00089217);(55.020712,0.00098387);(55.068217,0.00096651);(55.654177,0.00096173);(55.73549,0.00086536);(55.785536,0.00107899);(57.033174,0.01099078);(57.409271,0.00090113);(57.915372,0.00086387);(58.049117,0.00091619);(58.420763,0.00103618);(58.944978,0.00085781);(59.012455,0.05522203);(59.074003,0.00094157);(59.243763,0.00090156);(59.374204,0.00092224);(59.757458,0.00097574);(60.460591,0.00096221);(62.480791,0.00109585);(62.756443,0.00097593);(63.961051,0.08381836);(64.011571,0.00105856);(64.968892,0.02018543);(65.038286,0.09119611);(66.041634,0.00445435);(66.052893,0.00095781);(66.964721,0.00288909);(67.529387,0.00105057);(68.994382,0.48534926);(69.033189,0.05071648);(70.31827,0.00097818);(70.808136,0.00107694);(71.012468,0.10935125);(71.048839,0.18500325);(71.628353,0.0009408);(72.730485,0.00102487);(72.820175,0.00096131);(73.71705,0.00105362);(73.981801,0.02359903);(74.496702,0.00104045);(75.166323,0.0008955);(76.008811,0.00105495);(77.829367,0.00090421);(77.872795,0.00124863);(78.211538,0.00102121);(78.957685,0.07672845);(79.956,0.26992747);(80.094052,0.00124447);(80.249951,0.00099446);(80.657064,0.00091461);(80.809631,0.00100093);(80.955451,0.00271463);(80.963842,0.04156113);(81.000395,0.0011085);(81.033229,0.06832669);(81.532224,0.00112727);(81.749449,0.00109271);(81.951778,0.06652889);(81.96027,0.00096276);(82.036434,0.00106614);(82.959742,0.00243487);(83.048891,0.10161588);(84.052172,0.0094704);(85.028149,0.01098583);(87.846493,0.00118309);(88.068803,0.00093107);(90.160584,0.00104223);(91.327741,0.00099425);(92.422366,0.00094549);(93.033085,0.00261797);(94.239894,0.00123365);(94.785029,0.00089773);(95.327268,0.00095721);(95.933178,0.28323641);(95.950926,0.05408303);(96.754142,0.00098239);(96.932591,0.07169777);(97.028128,0.02800124);(97.929013,0.43012318);(97.937281,0.01431528);(97.946888,0.00445022);(98.864586,0.00102942);(99.005162,0.00113484);(99.92449,0.03839013);(100.460714,0.00084786);(100.593824,0.00105798);(101.148408,0.0009695);(103.469473,0.00108048);(104.09102,0.00096589);(104.117527,0.00102561);(105.142761,0.00113776);(106.429141,0.00107209);(109.612594,0.00105825);(109.805603,0.00116502);(110.956755,0.29318409);(110.9745,1.0);(111.026234,0.00358253);(111.04385,0.21203074);(111.92821,0.0853399);(111.95607,0.11662313);(111.960208,0.07620096);(111.97378,0.06167782);(111.977973,0.09420805);(112.029248,0.00121364);(112.039175,0.0012226);(112.047203,0.04301136);(112.130649,0.00087356);(112.478088,0.00108634);(112.784415,0.00095845);(112.936029,0.05339382);(112.952544,0.75021428);(112.960927,0.02508321);(112.970243,0.4117706);(112.978754,0.07749353);(112.984069,0.01584285);(113.023079,0.01735474);(113.3678,0.00107589);(113.924032,0.00236078);(113.955896,0.0026159);(114.054861,0.05320025);(114.05866,0.00089999);(114.948222,0.00120302);(115.002328,0.00140156);(115.038828,0.09013073);(115.075178,0.06659232);(116.685765,0.00097845);(117.083474,0.00108706)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.028348,0.00027964);(50.160658,0.00066309);(50.192528,0.00083634);(50.205145,0.00041543);(50.449432,0.00063825);(50.485749,0.00043489);(50.512513,0.00029375);(50.794735,0.00062089);(50.838525,0.00051696);(50.846883,0.00044181);(50.857588,0.00027516);(50.982302,0.00051087);(50.993001,0.00027066);(51.109745,0.00029196);(51.116783,0.00106538);(51.225106,0.00030345);(51.33198,0.00047713);(51.41694,0.00027413);(51.457363,0.0006425);(51.72788,0.00029728);(51.73575,0.00027648);(51.925515,0.00042252);(52.22933,0.00046262);(52.556168,0.00046614);(52.595356,0.00032157);(52.70302,0.00046365);(52.929185,0.00032762);(53.038902,0.00045059);(53.166526,0.0005352);(53.225275,0.00031405);(53.291653,0.0002454);(53.378642,0.00033239);(53.404634,0.00078164);(53.557566,0.0004287);(53.636268,0.00027951);(53.795047,0.00032216);(53.898135,0.00024941);(53.970001,0.00030555);(54.061174,0.00058115);(54.102233,0.00038671);(54.190537,0.00040181);(54.585783,0.00068835);(54.853324,0.00024178);(54.861824,0.00027764);(54.893412,0.00025437);(55.054528,0.0054719);(55.090916,0.00026725);(55.249977,0.00025067);(55.333251,0.00044986);(55.343622,0.00054153);(55.446086,0.00047524);(55.44812,0.0003867);(55.476755,0.00055943);(55.520268,0.00044049);(55.565506,0.00044611);(55.750592,0.00025559);(55.940189,0.00041372);(55.99239,0.00029349);(56.048465,0.00042417);(56.049763,0.00231286);(56.420739,0.0004778);(56.848208,0.00026762);(56.906999,0.00026962);(56.977082,0.00070854);(57.025614,0.00029011);(57.03381,0.00025515);(57.070176,0.00134809);(57.305297,0.00026748);(57.430744,0.00047849);(57.502354,0.00059006);(57.544133,0.00034639);(57.935009,0.00063447);(57.938217,0.00062952);(57.969229,0.000578);(58.065332,0.00030188);(58.114316,0.00032053);(58.190751,0.00025466);(58.216187,0.00048687);(58.312629,0.00063613);(58.330401,0.00043392);(58.336401,0.00051866);(58.393259,0.0005213);(58.45112,0.00030455);(58.636109,0.00024347);(58.674125,0.00104422);(58.750204,0.00029677);(58.821379,0.00064287);(58.913544,0.00032095);(58.995209,0.00175091);(59.221705,0.00028129);(59.718537,0.00046879);(59.764827,0.00028712);(60.023972,0.00065561);(60.080958,0.00030331);(60.143268,0.00024692);(60.318121,0.00024721);(60.44687,0.00025582);(60.476487,0.00036471);(60.918515,0.00043659);(61.178751,0.00064463);(61.603836,0.00043433);(61.685604,0.00041976);(61.746064,0.00041291);(61.765086,0.00027468);(61.894495,0.00026763);(61.958903,0.0002276);(62.511135,0.00056036);(62.686077,0.00051556);(62.83509,0.00027551);(62.859322,0.00060624);(62.870472,0.00027671);(63.202272,0.00024801);(63.29146,0.00037423);(63.371513,0.00024611);(63.395857,0.00047615);(63.481799,0.00028858);(63.634223,0.00023858);(63.669945,0.0002469);(64.268274,0.0002864);(64.319783,0.00054844);(64.338245,0.00027004);(64.379776,0.00038146);(64.530138,0.00028089);(64.63108,0.00025466);(64.839918,0.00071774);(64.928048,0.00025889);(65.109406,0.00029543);(66.124609,0.00049119);(66.150156,0.00122267);(66.374997,0.00084285);(66.388001,0.00058119);(66.480667,0.0006616);(66.747994,0.00026468);(66.818079,0.00025768);(66.83983,0.00026641);(67.051176,0.0005248);(67.054352,0.00378473);(67.25122,0.00025737);(67.59717,0.00025934);(67.615235,0.00081613);(67.952762,0.00082055);(67.999781,0.00028622);(68.049816,0.00088804);(68.320899,0.00025671);(68.331175,0.00047535);(68.461634,0.00051607);(68.632188,0.00045288);(68.695412,0.00069501);(68.763302,0.00028829);(69.069961,0.04118139);(69.104149,0.00064249);(69.598087,0.00059486);(69.856644,0.00039104);(69.881522,0.00037243);(69.916638,0.00044981);(70.065227,1.0);(70.252293,0.00046021);(70.415436,0.00028752);(70.497389,0.00058699);(70.897613,0.00027103);(70.983228,0.00029834);(71.068547,0.01447656);(71.085555,0.00058269);(71.332874,0.00025644);(71.358817,0.00026901);(71.611579,0.00032336);(71.639579,0.00032396);(71.673122,0.00037329);(71.727919,0.00074871);(72.044402,0.00070782);(72.080806,0.00645198);(72.115154,0.00032361);(72.722123,0.0004992);(72.739907,0.00050506);(72.791807,0.00029859);(72.828502,0.00027164);(73.010697,0.0046127);(73.143555,0.00033808);(73.243289,0.00027732);(74.076622,0.00054982);(74.096453,0.20480352);(74.169549,0.00049694);(74.234351,0.00026191);(74.587598,0.00029902);(74.639872,0.00033196);(75.357515,0.00031624);(75.52257,0.00043198);(76.041457,0.00060318);(76.095582,0.00027234);(76.18646,0.00032585);(76.952585,0.00069817);(76.998317,0.00207064);(77.010212,0.00043884);(77.109892,0.00079564);(78.169011,0.00025721);(78.267119,0.00027005);(78.330618,0.00047518);(78.447992,0.00045237);(78.823479,0.00024825);(79.054246,0.08613934);(79.389788,0.00034394);(79.452493,0.00024894);(79.514831,0.00062143);(79.522858,0.00041611);(79.543435,0.00028282);(79.906837,0.00064698);(80.057572,0.00371022);(80.94083,0.0002562);(81.069905,0.01487329);(81.117063,0.00038559);(81.400234,0.00028976);(81.600777,0.00045022);(82.661808,0.00026222);(82.997746,0.00172649);(84.080708,0.00223202);(84.100435,0.00024781);(84.238923,0.00027387);(85.010684,0.00411715);(85.547833,0.00025966);(86.003574,0.04807814);(86.071253,0.00031108);(86.083169,0.00029372);(86.605942,0.00034919);(87.09168,0.0015814);(87.448853,0.00032401);(87.658349,0.00054801);(87.880522,0.00026681);(88.164451,0.00029662);(88.667764,0.00049713);(89.137716,0.00024805);(89.436283,0.00027885);(89.602693,0.00053775);(89.777335,0.00036382);(89.963609,0.00043232);(90.009973,0.00040754);(90.08422,0.00066162);(90.101119,0.0002756);(90.41563,0.00028677);(90.818572,0.00067517);(90.862769,0.00026245);(90.947634,0.00048686);(91.432287,0.00025026);(91.569344,0.00034432);(92.12033,0.00027998);(92.32878,0.00049292);(92.829139,0.00027258);(92.948393,0.00027018);(93.184585,0.00027053);(93.582786,0.00053927);(93.720605,0.00025662);(93.960907,0.00051517);(94.050838,0.00032227);(94.154215,0.00026517);(94.496449,0.00068558);(94.618737,0.00057204);(94.694046,0.0002393);(95.0088,0.00707314);(95.049304,0.00085426);(95.116945,0.00028056);(95.225644,0.00039719);(95.31457,0.00053986);(95.454607,0.00055511);(95.734439,0.00057903);(95.870635,0.00028777);(96.043657,0.00040089);(96.080771,0.01930884);(96.147384,0.00046936);(97.064818,0.01429578);(97.076075,0.0124875);(97.469926,0.00027505);(97.622828,0.00042034);(97.645764,0.00025304);(98.029215,0.00071837);(98.059819,0.00030649);(98.096452,0.02231457);(98.169998,0.00024349);(98.775532,0.00065276);(99.084133,0.00111159);(99.488204,0.00777765);(99.846252,0.00044827);(99.9375,0.00127603);(100.0989,0.00054704);(101.008349,0.11151102);(101.15448,0.00057845);(101.48895,0.00027657);(101.621273,0.00029804);(102.009067,0.01074127);(102.050611,0.00070185);(102.085405,0.00029344);(102.207244,0.00064201);(102.520998,0.00112731);(102.612907,0.00068727);(102.786189,0.00029772);(102.967784,0.00031883);(103.005997,0.00277204);(104.158763,0.00058154);(104.492333,0.00048521);(104.747039,0.00024828);(104.94822,0.00027782);(105.0625,0.0002487);(106.001284,0.00043834);(106.351305,0.0005421);(106.5012,0.00041726);(106.963695,0.00087762);(107.111654,0.0004554);(107.376392,0.00048674);(107.50245,0.00048381);(108.223675,0.00058025);(108.461706,0.00051539);(108.493416,0.05040015);(108.849813,0.00027655);(109.135016,0.00047996);(109.58446,0.00026112);(109.614496,0.00033648);(109.845163,0.00030075);(110.163683,0.00066501);(110.251293,0.00045151);(110.80064,0.00031917);(111.12427,0.00039407);(111.811615,0.00028281);(111.96805,0.00093354);(112.148206,0.00066599);(112.438469,0.00026619);(113.041896,0.03361557);(113.05962,0.00424273);(113.071346,0.00031764);(113.107317,0.08747975);(113.629671,0.00078344);(114.045281,0.00135967);(114.066197,0.05042815);(114.077575,0.00124585);(114.091379,0.47718368);(114.110858,0.00243651);(114.12767,0.00593359);(114.522911,0.00038944);(114.533094,0.00027929);(114.546644,0.00046729);(114.892893,0.00400701);(115.023817,0.00031298);(115.037764,0.00140562);(115.049441,0.00026816);(115.054041,0.0434337);(115.057934,0.01529866);(115.07532,0.0039317);(115.086626,0.07998611);(115.094627,0.02594325);(115.12281,0.00111664);(116.005261,0.00210717);(116.016422,0.00207518);(116.044932,0.00026065);(116.062577,0.00042582);(116.070623,0.19095771);(116.081892,0.00098124);(116.107015,0.16053096);(116.143375,0.41778624);(116.757159,0.00029219);(117.056514,0.00053506);(117.065727,0.00080766);(117.069845,0.0143943);(117.146965,0.00037935);(117.151359,0.00052565);(117.165635,0.00068005);(117.498762,0.00486388);(117.921187,0.00033719);(119.018962,0.76090134);(120.019458,0.10429799)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.486126,0.00056356);(50.545856,0.00080407);(50.660705,0.00172701);(50.904242,0.00065622);(51.170831,0.00197659);(51.301045,0.00061867);(51.302531,0.00053901);(51.317345,0.00152958);(51.352297,0.00058373);(51.463305,0.00076457);(51.711934,0.00187814);(51.768737,0.00116687);(52.117233,0.0017308);(52.220431,0.00164915);(52.529972,0.0045947);(52.74941,0.0015991);(53.111803,0.00111315);(53.13658,0.00290203);(53.158837,0.00137718);(53.171044,0.00061375);(53.191487,0.00054697);(53.240491,0.0012088);(53.270637,0.00133912);(53.326934,0.00056671);(53.336135,0.00193414);(53.488917,0.00073975);(53.642354,0.00130529);(53.691362,0.00169773);(53.709524,0.00116314);(53.789945,0.00174261);(53.803763,0.00060477);(53.82877,0.00201618);(54.16968,0.00061286);(54.212873,0.0011841);(54.281534,0.00066751);(54.578568,0.00212539);(54.755024,0.00149697);(54.776588,0.00196883);(54.803115,0.00071707);(54.975826,0.00196456);(55.05804,0.0021668);(55.449467,0.00076822);(55.609907,0.00132862);(55.651059,0.00170194);(55.760575,0.00066819);(55.919022,0.00170164);(56.116481,0.00061787);(56.153209,0.00210186);(56.298026,0.00204678);(56.348513,0.00133784);(56.727907,0.0006064);(56.912191,0.00062139);(56.928245,0.00301644);(57.140069,0.0013321);(57.247668,0.00081492);(57.354319,0.00167343);(57.496047,0.00070348);(57.509643,0.00148244);(57.586055,0.00110498);(57.836259,0.00322805);(57.861084,0.00157653);(57.9607,0.00065581);(58.027593,0.00170768);(58.100208,0.00078908);(58.293101,0.00065408);(58.353641,0.00116912);(58.39604,0.001262);(58.532978,0.00150784);(58.645285,0.000808);(59.012885,0.00132212);(59.225428,0.00405919);(59.45419,0.00211616);(59.930434,0.00129544);(60.10867,0.00123022);(60.190106,0.00204874);(60.252284,0.00061978);(60.293305,0.00070502);(60.519486,0.0020198);(61.254301,0.00166569);(61.36153,0.00198528);(61.637083,0.00073827);(61.83815,0.00078972);(61.92559,0.00127014);(61.97302,0.00057848);(62.07479,0.0019079);(62.242159,0.00167579);(62.283043,0.00163908);(62.638223,0.00124697);(62.724713,0.00174123);(62.993736,0.00205074);(63.030061,0.00133907);(63.080761,0.0016021);(63.109475,0.00252565);(63.183436,0.00208071);(63.223409,0.00137776);(63.259081,0.00184247);(63.684402,0.00057435);(63.74833,0.00210891);(64.158317,0.00216936);(64.267397,0.00172242);(64.980078,0.00194213);(65.333056,0.00354288);(65.840949,0.00147666);(65.941209,0.00318902);(65.948276,0.00064351);(66.026402,0.00078902);(66.34464,0.00137756);(66.443447,0.00347826);(66.460863,0.00193144);(66.977314,0.001748);(67.054468,0.00124852);(67.199803,0.00179273);(67.304544,0.00066523);(67.348467,0.00195751);(67.418254,0.00059944);(67.526258,0.00116306);(67.614859,0.00062259);(67.802095,0.00172501);(68.083233,0.00118295);(68.201304,0.00115109);(68.358011,0.00070463);(68.455766,0.00108632);(68.520281,0.00316175);(68.558057,0.00349914);(68.701514,0.00167127);(68.820646,0.00213005);(68.848795,0.00057222);(68.883784,0.00056148);(69.069976,0.01671798);(69.14518,0.00053169);(69.157539,0.00316215);(69.664444,0.00074157);(69.755801,0.00053219);(69.870091,0.00229058);(70.065222,1.0);(70.147264,0.00061502);(70.279177,0.00177835);(70.550162,0.00188082);(70.574955,0.00058663);(71.085702,0.00113739);(71.196911,0.00337429);(71.418378,0.00141398);(71.502973,0.00059324);(71.989803,0.00086282);(72.044371,0.00057018);(72.114526,0.0006008);(72.27012,0.00188579);(72.724791,0.00133503);(72.757133,0.00165673);(73.231745,0.00187086);(73.287776,0.00117471);(73.854645,0.00115772);(74.096434,0.19099778);(74.938155,0.00214909);(74.941656,0.00209692);(75.044526,0.00070565);(75.463761,0.00081118);(75.564394,0.00074742);(75.68884,0.00150641);(76.683534,0.00060337);(76.975629,0.00060818);(77.076582,0.0011757);(77.882994,0.00066121);(77.954824,0.00154649);(78.096686,0.00214799);(78.619119,0.00124421);(78.645736,0.00161447);(79.018883,0.00195887);(79.054239,0.0593607);(79.216056,0.00206403);(79.271068,0.00189124);(79.422145,0.00133899);(79.876254,0.00070185);(79.9077,0.00061614);(80.015575,0.00075164);(80.057755,0.00062017);(80.864209,0.00169563);(81.069993,0.00345773);(81.144114,0.00448537);(81.972921,0.00146843);(82.408707,0.00187325);(82.721701,0.00193342);(82.99798,0.00071938);(83.033969,0.00067393);(83.045856,0.00066558);(83.153153,0.00203615);(83.235149,0.00070034);(83.487048,0.00068326);(83.867826,0.00197519);(83.871865,0.00073895);(84.02138,0.00194973);(84.304944,0.00324995);(84.72197,0.0012856);(85.010484,0.00135863);(85.205101,0.00075839);(85.208191,0.00053244);(85.66866,0.00118038);(86.003481,0.0101146);(86.71485,0.00211431);(86.859061,0.00060656);(87.169789,0.00065115);(87.852526,0.00081003);(88.084859,0.00172967);(88.14889,0.00197396);(88.153365,0.0007263);(88.637275,0.00070109);(88.941449,0.0005777);(89.116035,0.00161106);(89.141854,0.00057678);(89.326106,0.00337654);(89.332078,0.00161676);(89.334719,0.00063586);(89.7085,0.00070554);(89.736738,0.00322015);(89.846332,0.00063614);(90.09695,0.00078964);(90.348267,0.00144798);(90.363598,0.00113713);(90.887934,0.00175679);(91.095125,0.00203293);(91.560058,0.00140472);(92.088699,0.00059986);(92.212625,0.00123849);(92.254116,0.00073774);(92.625359,0.00125339);(92.684204,0.0011248);(92.850912,0.00229923);(93.236784,0.00193059);(93.476157,0.00175122);(93.942093,0.00121154);(94.056687,0.00077136);(94.212987,0.00145848);(94.420569,0.00070629);(95.176267,0.00116292);(95.400468,0.00332017);(95.509744,0.00122781);(95.548278,0.00057663);(96.002105,0.00127386);(96.07346,0.00067279);(96.080721,0.00489736);(96.139705,0.00059226);(96.196848,0.00139495);(96.287557,0.00169912);(96.304829,0.00196021);(96.556621,0.00111462);(96.656313,0.00082163);(96.70049,0.00110225);(96.73268,0.00109591);(96.796532,0.00187921);(96.898335,0.00149207);(97.0648,0.0017358);(97.076074,0.00259538);(97.228445,0.0008438);(97.549007,0.00073112);(97.553641,0.00069182);(97.732481,0.00354237);(97.899419,0.00215155);(98.059724,0.00341243);(98.096405,0.00197985);(98.150651,0.00155045);(98.550878,0.0021104);(99.891312,0.00080308);(100.388158,0.00218992);(100.719249,0.00085578);(101.008348,0.16117177);(101.098422,0.00225335);(101.28318,0.00204431);(101.332701,0.000642);(101.918971,0.00163999);(102.009025,0.00884649);(102.02332,0.00203811);(102.03029,0.00095793);(102.780698,0.00061687);(102.947822,0.00217275);(102.97835,0.0012389);(103.006014,0.00198698);(104.125063,0.00161445);(104.240965,0.00176558);(104.449959,0.00059033);(104.53083,0.00310678);(105.0492,0.00143559);(105.23317,0.00151637);(105.730947,0.0010285);(105.742287,0.0006149);(106.02652,0.00116487);(106.977242,0.0019559);(107.058004,0.00072557);(107.863507,0.00139447);(107.892038,0.00322645);(107.987674,0.00185974);(108.41422,0.00231323);(108.493493,0.01550228);(108.93988,0.0035972);(109.398479,0.00065105);(109.755765,0.00352302);(109.760642,0.00357662);(109.969847,0.0020422);(110.160029,0.00363252);(110.758404,0.00193846);(110.955328,0.00077183);(112.64722,0.00165783);(112.859552,0.00129671);(113.041873,0.01168117);(113.060381,0.0028218);(113.107286,0.05412162);(113.144518,0.00068179);(113.247286,0.0009057);(114.066186,0.0124536);(114.074168,0.00125987);(114.091337,0.51130614);(114.172262,0.00216546);(114.581995,0.00213027);(114.77731,0.00130792);(114.840295,0.00172983);(115.054062,0.02235334);(115.057957,0.0056191);(115.086635,0.03085946);(115.094705,0.00812235);(115.315889,0.0023851);(116.070534,0.13204288);(116.106935,0.11589711);(116.143362,0.41498034);(116.487871,0.00119301);(116.539138,0.00084167);(116.952623,0.00141929);(117.069913,0.00234172);(118.256168,0.00356324);(119.01896,0.90930615);(119.023693,0.00470186);(119.05411,0.00244732);(119.74078,0.00386278);(120.019537,0.11305131);(120.033047,0.00058328)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.005583,0.00049501);(50.257604,0.00174421);(50.46054,0.00046286);(50.511135,0.00072236);(50.607991,0.00153604);(50.625118,0.0014043);(50.629729,0.00289678);(50.805231,0.0012559);(51.212301,0.00109321);(51.474202,0.00067202);(51.74038,0.00048768);(51.814792,0.00151127);(51.858899,0.00167411);(51.984182,0.00112517);(52.283055,0.00156195);(52.367283,0.00067307);(52.709366,0.0011905);(52.906054,0.00164081);(53.236973,0.00169221);(53.262153,0.00070469);(53.368983,0.00167726);(53.428445,0.001613);(53.52264,0.00170987);(53.559345,0.00209615);(53.659905,0.00057619);(53.71737,0.00155329);(54.137283,0.00102751);(54.315646,0.00109752);(54.41145,0.00129573);(54.457721,0.00179656);(54.828879,0.00176199);(54.851715,0.00053281);(54.865462,0.00192125);(54.889283,0.00125328);(55.018037,0.00058728);(55.019908,0.00051054);(55.054486,0.00478948);(55.11071,0.0006073);(55.578662,0.00061754);(55.718793,0.00143437);(55.897996,0.00154098);(56.028597,0.00205144);(56.049773,0.00170479);(56.058523,0.00122375);(56.072708,0.00053926);(56.11216,0.00101769);(56.240382,0.00162643);(56.245512,0.00060405);(56.261597,0.00182304);(56.833614,0.00063758);(56.919006,0.00165591);(57.136669,0.00322265);(57.672958,0.0029089);(57.681431,0.00162578);(57.686352,0.00062125);(57.935344,0.00150086);(58.290669,0.00158222);(58.364324,0.00168617);(58.391927,0.00107595);(58.410676,0.00052683);(58.678175,0.00066442);(58.693562,0.00182647);(58.864573,0.00156138);(58.918934,0.000619);(58.992802,0.00158066);(59.026439,0.00161856);(59.10642,0.0017293);(59.127332,0.00097253);(59.363103,0.00065393);(59.40734,0.00094932);(59.439469,0.00175502);(59.524969,0.00049672);(59.68533,0.00055206);(59.73962,0.00158068);(59.770591,0.00116373);(59.787766,0.00156522);(59.793708,0.00152886);(59.810365,0.00048274);(59.822764,0.00058718);(60.018006,0.0006001);(60.157041,0.00047965);(60.593272,0.00106818);(60.77383,0.00125872);(60.874901,0.00094356);(60.909828,0.00164153);(61.052824,0.00174251);(61.079958,0.00058585);(61.668517,0.00167936);(61.748626,0.00137573);(61.76182,0.00191077);(61.802107,0.00126468);(62.001296,0.00141622);(62.046374,0.00067236);(62.125252,0.00099957);(62.425523,0.00209326);(62.642124,0.00049643);(62.646985,0.00164043);(62.667454,0.00144439);(62.696844,0.00062522);(62.706934,0.00143848);(62.753823,0.00169116);(63.070593,0.00052621);(63.112739,0.0005322);(63.180864,0.00069041);(63.181283,0.00058405);(63.181866,0.00053257);(63.307357,0.00150263);(63.593688,0.00051374);(63.972679,0.0010454);(63.985337,0.00048472);(64.121876,0.00095849);(64.250757,0.00175683);(64.316102,0.0010408);(64.920698,0.0005998);(65.271064,0.00320439);(65.439743,0.00057686);(65.575567,0.00319329);(65.577955,0.00143477);(65.733789,0.0006284);(65.75266,0.00191029);(65.972212,0.00145659);(66.14061,0.00067357);(66.320001,0.00104936);(66.416897,0.00128469);(66.648509,0.00053342);(66.652403,0.00276674);(66.81781,0.00148503);(66.911353,0.00157239);(67.054275,0.00286826);(67.177545,0.00048595);(67.239607,0.00176412);(67.537348,0.00194967);(67.986931,0.00185464);(67.997397,0.00053127);(68.186771,0.00056176);(68.623253,0.00053533);(68.854607,0.00108441);(69.025442,0.00199638);(69.04339,0.0011885);(69.06995,0.03735563);(69.314975,0.00065453);(69.699568,0.0034788);(69.712945,0.00178804);(69.744172,0.00158493);(69.778209,0.00326063);(69.929623,0.0011151);(70.037149,0.00171175);(70.0631,0.00746254);(70.065203,1.0);(70.112114,0.00334745);(70.284241,0.0017319);(70.324114,0.00065844);(70.388182,0.00133768);(70.449368,0.00152458);(70.486713,0.00155857);(70.626291,0.00165874);(70.964034,0.00182536);(71.024699,0.00053111);(71.271604,0.00076287);(71.403221,0.00174593);(71.515391,0.0030922);(71.675492,0.00129425);(71.799996,0.00051818);(72.080785,0.00274559);(72.338747,0.00173528);(72.725145,0.00311039);(73.007337,0.00117245);(73.577629,0.0013382);(73.603083,0.00186056);(73.68592,0.00109452);(73.737878,0.00151665);(73.832921,0.00058491);(74.096441,0.17937212);(74.14447,0.00137079);(74.631535,0.00164993);(74.986264,0.00100764);(75.0319,0.00072945);(75.042797,0.00076265);(75.630904,0.0007688);(75.7282,0.0011838);(75.871034,0.00155735);(75.896686,0.00108086);(76.037546,0.00183604);(76.792414,0.00110333);(76.914054,0.00303392);(76.998273,0.00167815);(77.081305,0.00110349);(77.111054,0.00162192);(77.659332,0.00101085);(77.678096,0.00193379);(77.96368,0.00175006);(78.429029,0.00107593);(78.526286,0.00308449);(78.637089,0.00047492);(78.713092,0.00052581);(78.766407,0.00153214);(78.785148,0.0027842);(78.927997,0.00163877);(79.054243,0.05415407);(79.179147,0.00173922);(79.207657,0.0007259);(80.223998,0.00194459);(80.414447,0.00144787);(80.579627,0.00093621);(81.185087,0.00076095);(81.299059,0.00323747);(81.537233,0.00146111);(81.576007,0.00065457);(81.863952,0.00126821);(82.003032,0.00102448);(82.123265,0.00053309);(83.364506,0.00063437);(83.528869,0.00064181);(83.769101,0.0017161);(84.414783,0.00057693);(84.725667,0.00133302);(85.427923,0.00067279);(85.52363,0.00047486);(85.528284,0.00176794);(86.003594,0.04960739);(86.550376,0.00067961);(86.882193,0.00187434);(86.954734,0.00180802);(86.99123,0.00107025);(87.00312,0.00169841);(87.784506,0.00116273);(87.858052,0.00154142);(87.887405,0.00213266);(87.986001,0.00198857);(88.492474,0.00062456);(89.140482,0.00164511);(89.156747,0.00286441);(89.916437,0.00269867);(89.955556,0.00081383);(90.301719,0.00196622);(90.532466,0.00163646);(91.307883,0.00053457);(91.75349,0.00116346);(91.865204,0.00155093);(91.975031,0.00347524);(92.183721,0.00175871);(92.388338,0.00105387);(92.866553,0.00165325);(93.121738,0.00106883);(93.421191,0.00158612);(93.456167,0.00171997);(93.543077,0.00164756);(93.69235,0.00076258);(94.313336,0.00099297);(94.672348,0.00111379);(95.008619,0.00562878);(95.049144,0.00129541);(95.523194,0.00093181);(95.618624,0.00062049);(96.08056,0.00134122);(96.185254,0.00107026);(96.283088,0.0013346);(96.353307,0.00187362);(96.534742,0.00176275);(96.849392,0.00141026);(97.076011,0.00233929);(97.253677,0.00114518);(97.341359,0.00139817);(97.85237,0.00110967);(98.043742,0.00105189);(98.086565,0.00170403);(98.09612,0.000637);(98.170005,0.00356807);(98.175701,0.00155657);(98.283486,0.00054065);(99.040878,0.00185499);(99.501046,0.00054559);(99.539469,0.00161865);(99.575724,0.00059829);(101.008387,0.09630197);(101.853221,0.000619);(102.009151,0.00245707);(102.263905,0.0005459);(102.867329,0.00074614);(103.289359,0.00149445);(103.368825,0.00061625);(104.240234,0.00196168);(104.379535,0.00114071);(105.048721,0.00183712);(105.220126,0.00342775);(105.296973,0.00310974);(106.012885,0.00069575);(106.162146,0.0018343);(106.36273,0.00172265);(106.656512,0.0011405);(106.846536,0.00143114);(107.331787,0.00185334);(107.461811,0.00168314);(107.499636,0.00170846);(109.689395,0.00377419);(110.396977,0.00051823);(111.593673,0.00195978);(111.898738,0.00134295);(111.951576,0.00133032);(113.042102,0.00142643);(113.107293,0.02837326);(113.118076,0.00070146);(113.716828,0.00061815);(114.09137,0.15484481);(114.158673,0.00202843);(115.054124,0.01419616);(115.057929,0.00109591);(115.995398,0.00296633);(116.070704,0.00405442);(116.10697,0.04305606);(116.143346,0.07401748);(116.302966,0.00155078);(116.928493,0.00176433);(118.480918,0.00194833);(119.018957,0.61847949);(119.49127,0.00051515);(119.569716,0.00165298);(119.894948,0.00182731);(120.010437,0.00114214);(120.019541,0.07051405)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.089098,0.00214725);(50.510238,0.0015633);(50.595099,0.00180668);(50.7652,0.00140653);(51.114994,0.00170948);(51.599883,0.00148146);(52.065678,0.00179021);(52.80242,0.00196248);(52.977023,0.00157909);(53.267866,0.00156745);(54.368493,0.00153625);(54.788444,0.00155165);(55.097388,0.00143362);(55.51961,0.00178129);(55.919797,0.00158909);(57.033158,0.00549422);(57.677413,0.00154465);(57.694954,0.00163862);(58.6577,0.00151754);(58.929921,0.00179926);(59.012443,0.03169644);(59.241658,0.00170836);(59.668105,0.00159429);(60.541553,0.00203753);(62.188094,0.00162909);(62.393148,0.00161565);(62.504088,0.00157897);(63.418165,0.00151034);(63.904129,0.00163923);(63.96105,0.08295403);(64.968833,0.01664878);(65.038282,0.08353393);(65.608934,0.00190763);(65.689076,0.00147226);(65.755143,0.0015418);(66.964804,0.00168391);(68.994376,0.45129551);(69.033197,0.04085577);(71.012456,0.10651414);(71.048859,0.17856567);(71.054251,0.00172683);(71.08306,0.00185393);(72.176573,0.00181958);(72.22268,0.00156481);(72.403722,0.00176938);(72.687177,0.00183209);(72.82382,0.00189626);(73.981784,0.00648764);(74.59784,0.00169953);(78.957683,0.06805184);(79.369138,0.00164864);(79.955998,0.26443734);(80.035417,0.00176477);(80.669615,0.00173857);(80.963836,0.02665111);(81.033216,0.06518799);(81.218007,0.00194975);(81.951768,0.05532916);(83.048893,0.099243);(83.436855,0.00190897);(84.225452,0.00171347);(85.028284,0.00190079);(85.24549,0.001633);(85.722541,0.0015457);(86.615265,0.00154087);(86.734397,0.00176608);(89.883739,0.00167568);(91.755027,0.001885);(93.03223,0.00216061);(93.85053,0.00172376);(95.933175,0.26718503);(95.950947,0.04807571);(96.932566,0.06944172);(97.028169,0.01952552);(97.129396,0.00165579);(97.69821,0.0016195);(97.780192,0.00150553);(97.92901,0.45437669);(97.937199,0.00575107);(97.946516,0.00164396);(99.866478,0.00171152);(99.924538,0.0338829);(100.249646,0.00149029);(101.574471,0.00168921);(102.347082,0.00194055);(102.404917,0.00153358);(102.495596,0.00152831);(103.604813,0.00165612);(104.128876,0.00167994);(106.652946,0.00156291);(107.83853,0.00178771);(110.631894,0.00152821);(110.956778,0.29379988);(110.974491,1.0);(111.043837,0.20236439);(111.928194,0.0752137);(111.956081,0.1154538);(111.96018,0.08055734);(111.973796,0.05034232);(111.97797,0.0996714);(112.047229,0.0292911);(112.935919,0.04586655);(112.952524,0.70839665);(112.960791,0.01739636);(112.970273,0.41721386);(112.978776,0.06891614);(112.983483,0.00363063);(113.023048,0.00258333);(113.033748,0.001949);(113.451375,0.00187251);(114.054798,0.0346095);(114.600214,0.00164103);(115.038812,0.08473624);(115.075194,0.06919233);(115.079189,0.00165716)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.089007,0.00266714);(50.524705,0.00275987);(50.632803,0.00221004);(51.220125,0.00218694);(51.440619,0.00251707);(51.54563,0.00259717);(51.554723,0.00219187);(52.167652,0.00243183);(52.231669,0.00266623);(53.001916,0.00499259);(53.139233,0.00262043);(54.383987,0.00238715);(54.413481,0.00238426);(55.017557,0.00293958);(55.105319,0.00228216);(55.61674,0.00247721);(55.924995,0.0022682);(56.082412,0.00233129);(56.504599,0.00237335);(56.766465,0.00234148);(56.973654,0.00249759);(56.982891,0.00218962);(57.033215,0.00556576);(57.187078,0.00244711);(57.590193,0.00235867);(58.235569,0.00274597);(58.515537,0.00301736);(59.012435,0.03614756);(59.024337,0.00220323);(59.47063,0.00262915);(60.612045,0.00249191);(61.49564,0.00219228);(62.962506,0.00305804);(63.092646,0.00248609);(63.465623,0.00225185);(63.65,0.00235076);(63.927208,0.00229832);(63.961026,0.17557532);(64.053507,0.00257516);(64.968832,0.02885572);(65.038297,0.20266381);(65.35819,0.00235379);(66.041601,0.01267154);(66.485102,0.00225486);(66.964637,0.00261049);(67.047797,0.00229774);(67.245102,0.00231264);(68.928732,0.00261896);(68.96358,0.00242149);(68.994377,0.66856744);(69.033195,0.0207762);(69.663663,0.00278875);(70.644262,0.00239792);(70.840743,0.00252462);(71.012417,0.06253668);(71.048839,0.11405309);(71.383129,0.00252429);(71.594701,0.00255494);(71.763498,0.00247876);(72.740128,0.00264647);(72.973835,0.00315838);(73.587518,0.00243826);(73.981771,0.01583375);(74.583663,0.00298992);(74.989237,0.0026237);(75.029676,0.0024826);(76.183447,0.00235618);(77.00939,0.00232671);(77.477586,0.00266137);(78.957651,0.13567063);(79.294798,0.00230747);(79.643776,0.00256995);(79.955992,0.97919994);(80.955286,0.02502846);(80.963792,0.08716795);(81.033191,0.07894294);(81.166419,0.00286486);(81.951797,0.27815091);(81.960156,0.01671295);(82.959597,0.01420061);(83.048881,0.04780641);(86.862431,0.00246727);(87.419874,0.00299225);(87.640903,0.00248766);(89.222669,0.00246138);(90.330141,0.00245544);(90.766766,0.00219141);(92.273673,0.00234989);(92.49452,0.00257647);(94.96836,0.00303813);(95.930248,0.01558002);(95.933193,0.57100343);(95.950916,0.1829464);(96.932581,0.16185935);(97.929021,0.9862008);(97.937339,0.03187513);(97.946726,0.04062316);(99.92452,0.04618562);(100.670915,0.00239921);(102.464908,0.00239565);(102.866656,0.00246476);(105.241969,0.00248645);(110.652473,0.00255932);(110.956746,0.18333491);(110.974506,1.0);(111.043828,0.06316067);(111.928069,0.01813299);(111.956034,0.07419062);(111.960068,0.02787284);(111.973767,0.046034);(111.977909,0.08533387);(112.935844,0.00288915);(112.952541,0.50276975);(112.960668,0.00584942);(112.970297,0.41321377);(112.978703,0.06478507);(113.976971,0.00240121);(114.054749,0.01225214);(114.162065,0.00256493);(115.075261,0.00348186);(115.821641,0.0027694);(115.870313,0.00255266)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,2.338292144);(29.03912516,0.4458132907);(34.9955461,0.0191804416);(41.03912516,19.67031376);(43.05477522,1.858374922);(45.07042529,0.1995583738);(46.9955461,0.1490371329);(49.01119616,0.0637099526);(58.9955461,0.1726133114);(70.9955461,1.880205297);(73.01119616,8.756334002);(75.02684622,9.775493497);(87.02684622,0.6824470898);(89.04249629,2.136315303);(99.02684622,1.704913208);(115.0581464,50.14739828)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,2.441679702);(29.03912516,0.2863320399);(34.9955461,0.0459278354);(41.03912516,31.04831608);(43.05477522,1.332877156);(45.07042529,0.5939200829);(46.9955461,0.1478076408);(49.01119616,0.1289884503);(58.9955461,0.9149904657);(70.9955461,7.263731242);(73.01119616,25.44201338);(75.02684622,21.73899912);(87.02684622,0.2549375992);(89.04249629,0.7895333099);(99.02684622,0.7020777022);(115.0581464,6.867868191)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,12.86064329);(29.03912516,0.958719524);(34.9955461,0.1283228836);(41.03912516,38.06666745);(43.05477522,2.358584818);(45.07042529,0.775176293);(46.9955461,3.914436267);(49.01119616,0.2501586498);(58.9955461,7.733294727);(70.9955461,7.388247073);(73.01119616,21.1160028);(75.02684622,2.969534357);(87.02684622,0.4235017778);(89.04249629,0.3433087046);(99.02684622,0.5766839846);(115.0581464,0.1367174024)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0699758395);(25.00782503,0.2333815714);(27.0234751,0.073520946);(32.97989603,0.8118745585);(39.0234751,9.298303176);(41.03912516,1.214608909);(43.05477522,0.1351092646);(44.97989603,0.7944368546);(46.9955461,0.1664183847);(56.97989603,0.0291982628);(68.97989603,0.5216161218);(70.9955461,1.479711209);(73.01119616,31.88479542);(85.01119616,0.211233204);(87.02684622,1.380510623);(97.01119616,0.4479868721);(113.0424963,51.24731878)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.4241844202);(25.00782503,0.1607078048);(27.0234751,0.1028669848);(32.97989603,3.154015287);(39.0234751,13.04082896);(41.03912516,1.548070598);(43.05477522,0.2850461677);(44.97989603,1.487875658);(46.9955461,2.018370191);(56.97989603,0.1333429985);(68.97989603,0.8426239046);(70.9955461,3.084572087);(73.01119616,60.55956716);(85.01119616,0.1503647929);(87.02684622,0.5513967344);(97.01119616,0.1395536813);(113.0424963,12.31661257)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.1590858815);(25.00782503,0.0377134802);(27.0234751,0.1248509486);(32.97989603,29.96737158);(39.0234751,30.91438551);(41.03912516,2.395259836);(43.05477522,1.485378342);(44.97989603,1.333778071);(46.9955461,0.5586801604);(56.97989603,1.683725901);(68.97989603,5.645373814);(70.9955461,5.177443574);(73.01119616,20.18447876);(85.01119616,0.052124182);(87.02684622,0.0443669026);(97.01119616,0.1474765817);(113.0424963,0.0885064775)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(73.01174,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(32.98044,100.0);(70.99609,53.98);(73.01174,54.23)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(32.98044,47.39);(70.99609,21.89);(73.01174,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03858,51.61);(73.01065,100.0);(73.01065,100.0);(75.0263,42.06);(85.01065,15.3);(87.0263,29.58)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,10.74);(41.03858,31.04);(73.01065,100.0);(73.01065,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,69.62);(41.03858,100.0);(44.97935,94.2);(46.995,42.82);(73.01065,74.06);(73.01065,74.06)

Food Sources

	Name	Group
	Garlic	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 sulfide