Citronellyl acetate
precursor
Showing entry for Citronellyl acetate
Identification
- PhytoHub ID
- PHUB000037
- Name
- Citronellyl acetate
- Systematic Name
- Not Available
- Synonyms
- 3,7-Dimethyl-6-octen-1-yl acetate
- CAS Number
- Not Available
- Average Mass
- 198.306
- Monoisotopic Mass
- 198.161979948
- Chemical Formula
- C12H22O2
- IUPAC Name
- 3,7-dimethyloct-6-en-1-yl acetate
- InChI Key
- JOZKFWLRHCDGJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- SMILES
CC(CCOC(C)=O)CCC=C(C)C
- Structure
Structure for Citronellyl acetate
Calculated Properties
- Solubility (ALOGPS)
- 6.85e-02 g/l
- LogS (ALOGPS)
- -3.46
- LogP (ALOGPS)
- 4.13
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 26.3
- Refractivity
- 59.6376
- Polarizability
- 24.653490820617826
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.99383218095138
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 70478
- PubChem
- 9017
- Chemistry Dashboard
- DTXSID5051739
- MetaboLights
- MTBLC70478
- FooDB (Compounds)
- FDB012446
- PeakForestCompound
- 000032
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (50.460591,0.0017552);(50.566079,0.00165999);(52.109989,0.00163647);(52.235555,0.00158471);(53.12713,0.00144697);(53.778822,0.0016248);(54.580999,0.00176337);(55.056652,0.00177253);(55.290418,0.00171541);(55.98748,0.0016805);(56.549449,0.00169888);(57.033177,0.07042081);(59.012434,0.26655235);(59.512835,0.00137493);(59.515477,0.00171349);(59.82044,0.00135392);(61.475779,0.00161208);(61.961805,0.00152224);(61.986966,0.63239706);(62.141256,0.0017086);(62.191225,0.0015575);(63.044846,0.00164627);(65.022287,0.00157383);(65.553849,0.00162372);(67.556957,0.00171549);(67.660085,0.00152163);(69.033174,0.01406455);(69.88016,0.00152883);(71.012438,0.01246665);(71.048871,0.02764847);(72.310484,0.0013764);(73.028142,0.01238934);(74.165371,0.00164602);(74.231449,0.00163971);(74.915205,0.00140747);(75.0074,0.11764104);(75.201837,0.00154701);(77.977121,0.00154052);(78.28226,0.0015927);(78.726747,0.00156262);(79.254295,0.00173196);(79.90764,0.00167708);(79.955998,0.02631185);(80.025462,0.00820823);(80.423167,0.00147494);(80.587609,0.00159823);(80.963817,0.0119675);(81.033284,0.00436281);(82.60308,0.00204162);(83.012468,0.00207139);(83.048858,0.0747586);(83.997016,0.00157121);(85.028127,0.01978896);(85.06452,0.0503986);(87.007462,0.01174196);(87.043936,0.00192443);(88.500997,0.00163302);(89.023128,0.00838733);(89.327864,0.00150383);(91.118811,0.00149242);(93.03325,0.02742116);(95.048925,0.39547668);(95.2193,0.00170667);(96.048137,0.00146383);(96.052221,0.01212321);(96.372456,0.0018327);(96.958753,0.01762148);(96.989436,0.00152898);(97.02823,0.01581933);(97.064588,0.18129256);(97.929983,0.00180215);(98.06781,0.00581371);(98.420975,0.00168786);(99.043829,0.00996171);(99.851115,0.00150714);(99.920494,0.00162506);(99.924432,0.02688276);(101.059497,0.01186019);(103.429033,0.00151287);(103.436863,0.00161013);(103.501896,0.00157071);(105.59854,0.00168892);(106.879422,0.00138264);(109.028204,0.0309876);(109.06462,0.1055923);(109.47068,0.00161125);(109.896044,0.00222357);(110.956737,0.00680032);(110.974516,0.07815906);(110.978208,0.00174047);(111.007043,0.00250473);(111.043821,0.02362748);(111.080275,0.032009);(111.797012,0.00173907);(113.023092,0.00577185);(113.059686,0.00339047);(115.038832,0.20252776);(115.075192,0.06743513);(115.919436,0.02592443);(116.034207,0.00205781);(116.042236,0.00165559);(116.070383,0.00532314);(116.971147,0.0371112);(117.018104,0.04783696);(117.054456,0.02961342);(117.666643,0.00171379);(118.898593,0.00378407);(119.324244,0.00169439);(120.325516,0.00161594);(122.657741,0.00250735);(123.080418,0.00635181);(124.068773,0.00157147);(125.023244,0.00339108);(125.059534,0.01789465);(125.096014,0.06003092);(125.257921,0.00180264);(125.549914,0.00159279);(125.891402,0.00415866);(126.903221,0.0125374);(127.075335,0.00409388);(128.034079,0.0024258);(128.383346,0.001563);(129.054633,0.00369458);(130.046293,0.0017742);(131.197938,0.00167116);(133.064707,0.01777208);(135.0439,0.01964664);(135.080433,0.04924349);(137.023227,0.04327598);(137.034147,0.00215177);(137.059776,0.0173787);(137.09595,0.05167585);(138.018365,0.00410351);(138.06753,0.01710232);(139.000118,0.12431923);(139.038948,0.01576701);(139.075102,0.00479878);(141.054588,0.08807227);(144.663221,0.00173254);(145.783786,0.00196729);(149.857311,0.01505918);(150.908925,0.00305966);(150.987588,0.02136048);(151.111724,0.01358145);(151.888142,0.00439667);(151.906873,0.00594906);(152.493678,0.0018452);(152.884493,0.1116751);(152.921645,0.0017204);(152.966966,0.00205246);(153.004753,0.00234459);(153.054519,0.00182153);(153.091032,0.1572954);(153.12748,0.04631542);(153.922028,0.06814399);(154.094308,0.00425314);(154.882144,0.0287361);(154.914585,0.01649316);(155.070215,0.0108586);(155.106813,0.03769537);(155.143003,0.00469576);(155.918558,0.00205856);(156.102067,0.00810735);(156.893762,0.50582196);(157.085966,0.02308179);(160.840997,0.42648107);(161.8415,0.00233728);(161.884656,0.01059644);(162.838079,0.29769878);(163.88664,0.00207715);(164.835247,0.0445046);(165.003519,0.21101238);(166.003417,0.00455691);(166.982756,0.04932191);(167.000401,0.00891064);(167.021406,0.01325584);(167.143212,0.00812424);(167.548871,0.00158969);(168.998564,0.00166928);(169.085706,0.00181815);(176.797856,0.00160114);(178.603433,0.00188301);(179.069974,0.00172718);(179.10677,0.01175858);(179.857877,0.0017829);(180.016165,0.00426474);(180.858643,0.01440138);(181.000206,0.03667862);(181.123197,0.00207462);(182.004057,0.00203609);(182.734988,0.0018108);(184.000929,0.02797764);(184.212118,0.00166309);(185.88481,0.00168865);(188.366771,0.00197789);(195.102071,0.09720907);(195.138271,0.337285);(195.810181,0.1531031);(195.854175,0.00241273);(195.932347,0.00534473);(196.024796,0.0063769);(196.066537,0.00178466);(196.105366,0.06111617);(196.141745,0.11559159);(196.853983,0.00258853);(196.874489,0.02143675);(196.913615,0.0040559);(196.980959,0.00363964);(197.019267,0.20060615);(197.027485,0.3934641);(197.059768,0.00661259);(197.081219,0.09112562);(197.117598,0.11993389);(197.153883,0.09218029);(197.700961,0.00155279);(197.807254,0.19652178);(197.850962,0.00249069);(198.031072,0.02209111);(198.058542,0.05454702);(198.121113,0.00651563);(198.149652,0.00156141);(198.157694,0.00208553);(198.185549,0.00493085);(198.872584,0.00244485);(198.904979,0.0776222);(199.00652,0.14461725);(199.024122,0.05802552);(199.042528,0.01787581);(199.060981,0.00652476);(199.096933,0.10660381);(199.133432,0.17187762);(199.169625,1.0);(201.421124,0.00154351) | |
| LC-MS/MS | LC-ESI-QFT | Positive | medium | View Spectrum | (50.192876,0.00015018);(50.31079,0.00009357);(50.369706,0.00014397);(50.794249,0.00011661);(50.881155,0.00013491);(51.51329,0.00013848);(51.608229,0.00014233);(51.940423,0.00012306);(52.998364,0.00013447);(53.00274,0.00009221);(54.428994,0.00010415);(55.01816,0.00013849);(55.05455,0.01186216);(55.08854,0.00014237);(55.926978,0.00013431);(55.934721,0.00442752);(56.965071,0.00057022);(57.0338,0.00131198);(57.067452,0.00009396);(57.070178,0.01572555);(57.143872,0.0001076);(57.204442,0.00012564);(57.399164,0.00013795);(57.556232,0.00009068);(57.935115,0.00316821);(58.065427,0.00107545);(58.195845,0.00009758);(58.606335,0.00013009);(58.933017,0.00031936);(59.049443,0.00079393);(59.437924,0.000097);(59.911143,0.00010332);(59.930553,0.00111776);(60.257455,0.00010542);(61.010899,0.38396432);(61.039921,0.0001804);(61.588459,0.00009761);(61.847087,0.0001192);(62.010287,0.00962726);(62.01424,0.02658131);(62.0187,0.10283332);(62.250424,0.00011971);(62.981967,0.00067774);(62.99019,0.00049143);(63.006656,0.09373419);(63.022027,0.00136261);(63.746793,0.00012638);(63.997844,0.0002269);(64.010003,0.00311709);(64.014453,0.01450914);(64.47315,0.00009135);(64.925593,0.00009138);(65.005771,0.00012077);(65.062574,0.00014055);(65.899572,0.0001345);(66.542428,0.00010515);(67.05439,0.01179945);(67.479898,0.00014602);(67.642519,0.00015804);(67.680952,0.00013038);(67.743726,0.00011067);(67.892092,0.00010999);(69.033677,0.00022068);(69.069968,0.02572205);(70.065244,0.00046572);(70.073243,0.00062411);(70.791757,0.00013689);(70.95796,0.00129232);(71.049219,0.00843782);(71.085596,0.00690079);(71.92938,0.00704329);(72.04443,0.00081662);(72.080853,0.00164209);(72.450071,0.00008878);(72.721879,0.00011033);(72.937213,0.00367761);(73.006753,0.00012871);(73.064857,0.00015795);(73.929701,0.00018665);(73.956196,0.00332333);(74.090101,0.00010156);(74.096482,0.00788373);(75.935569,0.00035734);(75.945535,0.00150416);(76.996615,0.00009744);(77.030883,0.00011935);(77.063107,0.0001168);(77.94102,0.00165083);(78.013391,0.00133245);(78.952126,0.00104727);(79.021241,0.07640323);(79.054299,0.0056084);(79.93125,0.000103);(79.938528,0.0016132);(80.024711,0.00025968);(80.216752,0.00013173);(80.927924,0.00012391);(80.947889,0.00204353);(81.017069,0.00251322);(81.069932,0.04780744);(81.234562,0.00009394);(82.073258,0.00391294);(82.944887,0.0004643);(83.04916,0.00307918);(83.08555,0.02967734);(84.080684,0.00022371);(84.088963,0.00072852);(84.387779,0.00013482);(85.064842,0.00961917);(85.10119,0.00186427);(86.060087,0.00749507);(86.096518,0.00078644);(87.030563,0.00010364);(87.053703,0.00013739);(87.906559,0.00107998);(88.075809,0.00021699);(89.924343,0.000115);(89.939922,0.00155969);(90.903319,0.00012816);(90.947747,0.007833);(91.054271,0.00160395);(91.912637,0.00247711);(91.966661,0.00058992);(92.113505,0.00009088);(92.93817,0.00198054);(93.069925,0.01061338);(93.946076,0.00055019);(93.955957,0.00235497);(94.534991,0.00013676);(94.745548,0.00013418);(94.758578,0.00014759);(95.049181,0.00063048);(95.085565,0.03448505);(95.951388,0.00271188);(96.080951,0.00012596);(96.088853,0.00211148);(96.455966,0.0001066);(96.951581,0.00010842);(97.064874,0.01125119);(97.101226,0.01781969);(97.230633,0.00008842);(97.949007,0.00290184);(98.096325,0.00013071);(98.104421,0.00012725);(98.975341,0.00899308);(99.08048,0.00180738);(99.093713,0.00013303);(99.333507,0.00012151);(99.907395,0.00009681);(99.948395,0.00018623);(100.07573,0.01377102);(100.112069,0.0001121);(100.201895,0.0001212);(100.69477,0.00011941);(101.003612,0.00009204);(101.079175,0.00010417);(101.634103,0.00011894);(102.94761,0.00015894);(102.984226,0.00038108);(104.232516,0.00012712);(104.413477,0.00012523);(105.069896,0.00376308);(105.917122,0.00410216);(105.92821,0.0006364);(106.925777,0.00105784);(107.085594,0.01525259);(107.950514,0.00058741);(108.089156,0.00011383);(108.914133,0.00133757);(108.923339,0.00243696);(108.95834,0.0005019);(109.064835,0.00023763);(109.101203,0.00632408);(109.646141,0.00012788);(109.923124,0.00022147);(109.94073,0.00013076);(109.948807,0.00011755);(110.948673,0.00152011);(111.016877,0.00009548);(111.08046,0.00694704);(111.116847,0.00226317);(112.176485,0.00009778);(113.059993,0.00012865);(113.471022,0.00012874);(114.091457,0.00897885);(116.005221,0.00037272);(116.107288,0.00035248);(116.985904,0.00650462);(117.069833,0.00049568);(117.917173,0.00037874);(118.924941,0.00088475);(118.94253,0.00012942);(119.08563,0.00517985);(119.503979,0.00012418);(119.907513,0.00050057);(119.951765,0.00013);(120.925804,0.00011797);(120.940604,0.00223174);(121.064375,0.00009931);(121.101206,0.0113922);(121.933142,0.00068391);(122.123876,0.00014095);(122.564496,0.00010538);(122.93098,0.00038422);(122.941674,0.0002787);(123.080423,0.00099565);(123.116918,0.00408316);(123.928088,0.00034636);(123.938856,0.01394513);(123.99821,0.00012501);(124.11202,0.00018227);(124.865708,0.00011868);(124.918398,0.00042854);(124.93644,0.02006257);(124.946929,0.00014434);(125.059755,0.00009357);(125.096192,0.0034933);(125.91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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | (50.358372,0.00024894);(50.376969,0.00025149);(50.436356,0.00017482);(50.445972,0.0001577);(50.520676,0.00027323);(50.9357,0.00026399);(51.331826,0.00030785);(51.401622,0.00025393);(51.64263,0.00017631);(51.940223,0.00062205);(52.318145,0.00038213);(52.621099,0.0002221);(53.038893,0.00041177);(53.091739,0.00031663);(53.599385,0.00030497);(54.908794,0.00025484);(54.929172,0.00025769);(55.018158,0.00292671);(55.028907,0.00025939);(55.054545,0.05234204);(55.37766,0.00034975);(55.474958,0.00030824);(55.523204,0.00021273);(55.864403,0.00019097);(55.934692,0.00547096);(56.049756,0.00018101);(56.057956,0.00038986);(56.177097,0.00017355);(56.70208,0.00027922);(56.716521,0.00022889);(56.732795,0.00028301);(56.861071,0.00041254);(56.879014,0.00024653);(56.965059,0.00336462);(57.033768,0.00110261);(57.070172,0.04743557);(57.176329,0.0002731);(57.933527,0.00023467);(57.935058,0.02543755);(58.065367,0.00390211);(58.073595,0.00035228);(58.317072,0.00021491);(58.343641,0.00027243);(58.932911,0.0026381);(59.049414,0.00029207);(59.794568,0.00025955);(59.930464,0.01438838);(59.940707,0.00075231);(59.972351,0.000304);(60.044585,0.00026811);(60.051622,0.00028182);(60.175447,0.0002849);(60.495229,0.00018403);(60.930716,0.0013708);(61.010905,0.41352308);(61.927988,0.01282719);(62.010237,0.00524272);(62.014189,0.02417309);(62.018694,0.13918252);(62.929226,0.00040029);(62.98194,0.0003453);(62.99009,0.00050474);(63.006654,0.0893763);(63.021987,0.00029549);(63.189396,0.00020835);(63.344972,0.00037052);(63.944747,0.00014392);(63.997825,0.00067229);(64.009937,0.00077907);(64.014424,0.0148108);(64.148337,0.00026255);(64.595476,0.0003162);(65.800558,0.00017978);(66.142707,0.00027289);(67.054366,0.03008801);(68.057629,0.00069903);(68.243915,0.00030968);(68.32827,0.00028672);(68.726682,0.00021454);(68.927302,0.00015959);(69.033421,0.00075993);(69.069978,0.07616726);(69.702357,0.0002795);(69.722709,0.00031055);(69.947579,0.00026516);(70.06522,0.00146192);(70.073332,0.00186693);(70.340383,0.00014527);(70.957914,0.00301678);(71.049213,0.00826896);(71.085556,0.02178055);(71.929335,0.00890614);(72.044429,0.00331112);(72.080816,0.00447896);(72.326297,0.00026541);(72.718548,0.00031681);(72.937154,0.01160663);(72.958133,0.00032286);(73.201651,0.00033794);(73.929727,0.00127711);(73.956106,0.01207838);(74.025838,0.00033571);(74.096441,0.01050973);(74.201476,0.00030306);(74.386155,0.00027326);(74.953716,0.00037641);(75.778155,0.00033753);(75.925322,0.00028745);(75.945399,0.00651877);(76.614756,0.0001573);(76.862627,0.00030974);(76.951314,0.00135643);(77.289443,0.00043116);(77.736381,0.00035401);(77.835746,0.00029111);(77.940883,0.01348609);(78.013347,0.00170108);(78.112951,0.00032135);(78.118203,0.00026818);(78.224728,0.0002182);(78.592965,0.00029896);(78.621107,0.0001928);(78.941135,0.00092353);(78.952054,0.00838424);(79.021249,0.10763217);(79.054204,0.01573617);(79.06916,0.00019809);(79.505725,0.00020939);(79.938428,0.01232002);(80.024606,0.00033399);(80.201943,0.0002914);(80.225493,0.00017173);(80.94775,0.00101949);(81.017016,0.00176197);(81.069928,0.08140676);(81.552016,0.0002667);(81.938164,0.00030537);(82.06509,0.00054927);(82.073182,0.00550713);(82.387546,0.0001972);(82.94487,0.00047777);(83.049147,0.00451806);(83.085539,0.08123637);(83.255964,0.0002954);(83.4939,0.00025711);(83.631289,0.00027415);(84.080679,0.0006809);(84.088863,0.00216905);(84.172314,0.00029854);(85.06475,0.005978);(85.101112,0.00179617);(85.554767,0.00024292);(86.024696,0.00037034);(86.060023,0.02034237);(86.096305,0.00119301);(87.906359,0.0009299);(88.914111,0.00022519);(88.968668,0.00042815);(89.906346,0.00045114);(89.924879,0.00026033);(89.939847,0.00050689);(90.903332,0.00374119);(90.914551,0.00070197);(90.947683,0.0170228);(91.054193,0.00342296);(91.577207,0.0001474);(91.672136,0.00028825);(91.912568,0.00559388);(91.966667,0.00283155);(92.695969,0.00027782);(92.938102,0.00036238);(93.069892,0.02320744);(93.946077,0.00067654);(93.955936,0.01012814);(94.119259,0.00027403);(94.835523,0.00033772);(94.961449,0.00028431);(95.085523,0.06375267);(95.104228,0.00030474);(95.231263,0.00025731);(95.951323,0.01652634);(96.080649,0.00273477);(96.088822,0.00463969);(96.204065,0.00016219);(96.413387,0.00026673);(96.951627,0.00343023);(97.06479,0.02155788);(97.101219,0.04450215);(97.222978,0.00024263);(97.948987,0.02153019);(97.972588,0.00021942);(98.104598,0.00037945);(98.381354,0.00021974);(98.557163,0.00031026);(98.975303,0.0141806);(99.080523,0.00120656);(99.948563,0.00142913);(100.075718,0.0276591);(100.111931,0.00031286);(100.174282,0.00026519);(101.078833,0.00037144);(102.045663,0.00019588);(102.054972,0.00018293);(102.160878,0.00029176);(103.826458,0.00020997);(104.375064,0.00016322);(104.424729,0.00035845);(104.539072,0.00028237);(104.861733,0.00036194);(104.921095,0.00026101);(105.069924,0.00610566);(105.917,0.00410396);(105.9273,0.00021596);(106.026671,0.00036124);(106.860978,0.00025108);(106.885325,0.00030813);(106.907625,0.00144183);(106.925431,0.00092046);(107.085571,0.0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| |
| LC-MS/MS | LC-ESI-QFT | Positive | high | View Spectrum | 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| |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.968244,0.00378619);(51.534146,0.00381776);(52.017781,0.00373457);(53.652385,0.00378274);(54.317218,0.00398232);(54.683706,0.00414492);(55.989048,0.0038814);(56.066056,0.00348043);(57.006048,0.00385312);(57.033195,0.0958244);(57.742047,0.0046627);(59.01244,0.50617129);(59.53081,0.0047487);(60.000634,0.00375983);(60.015908,0.00482579);(60.106479,0.00423398);(60.59541,0.00379098);(61.986969,1.0);(62.269102,0.0039523);(62.30518,0.00348885);(62.757587,0.00465102);(63.027466,0.00385488);(65.58608,0.00384755);(65.861934,0.00386979);(67.359392,0.00393226);(69.033202,0.03355659);(70.426548,0.00364252);(70.476462,0.00445357);(70.608622,0.00438871);(71.012444,0.00403085);(71.048873,0.04877836);(71.93834,0.00412668);(72.660363,0.00414337);(73.028103,0.01131734);(73.973217,0.00438207);(75.007407,0.19150365);(76.848695,0.00445283);(79.053871,0.0048308);(79.956068,0.10682);(80.025418,0.00995485);(80.964062,0.00460405);(81.033267,0.00645966);(82.582666,0.00404738);(82.643375,0.00402709);(82.65026,0.00428196);(83.048922,0.09626721);(84.274151,0.00457944);(85.028203,0.01524553);(85.064585,0.05077113);(88.758534,0.00386903);(88.853457,0.00408079);(89.023326,0.00916968);(90.203229,0.00410855);(91.466416,0.00486201);(91.587161,0.0036142);(92.198174,0.0043553);(93.033206,0.04133911);(95.048964,0.39761682);(96.034442,0.00396288);(96.958672,0.02946087);(97.028151,0.02140749);(97.064604,0.31442231);(97.999699,0.00428549);(98.068206,0.0045572);(99.031289,0.00459768);(99.924387,0.04206916);(101.05942,0.01464584);(102.740232,0.00421572);(102.85388,0.0046888);(105.171095,0.00506761);(105.525939,0.00457151);(106.691688,0.00428092);(108.056993,0.00385711);(109.02822,0.04162956);(109.064632,0.16784497);(109.89661,0.00403895);(110.974572,0.11695501);(111.043861,0.01086882);(111.080279,0.02629556);(113.05952,0.00492398);(115.038844,0.17755492);(115.075152,0.06040525);(115.821158,0.00388241);(115.919435,0.01610342);(116.978339,0.00423323);(117.018131,0.01014382);(117.054415,0.02611229);(117.164081,0.00491991);(119.915649,0.00412047);(119.966443,0.00416768);(120.756991,0.00492592);(122.104827,0.00441483);(123.079711,0.00366528);(125.059551,0.01319854);(125.095964,0.05266605);(125.891086,0.01295815);(126.903221,0.00985472);(133.064715,0.1622585);(134.793511,0.00416295);(135.044149,0.09852927);(135.080403,0.04368689);(136.839577,0.00408848);(136.862258,0.00418595);(137.023309,0.07607105);(137.059031,0.00444629);(137.095922,0.01890143);(139.000175,0.15648744);(141.054691,0.02613538);(147.779706,0.00406617);(149.47125,0.00406028);(149.857169,0.02191217);(150.987932,0.01052117);(151.217175,0.00391276);(151.975548,0.00384273);(152.884313,0.05013367);(152.966972,0.02029675);(153.091007,0.09724387);(153.127902,0.00450836);(153.921906,0.02866144);(154.914673,0.01455512);(155.106698,0.0059262);(155.96644,0.00410781);(156.618917,0.0048677);(156.89374,0.79864147);(156.900809,0.00527101);(160.840991,0.7833956);(161.884865,0.00667346);(162.838091,0.56981834);(164.83507,0.02847754);(165.003467,0.29295524);(166.047459,0.00438322);(166.610696,0.00600796);(166.982815,0.02927692);(167.000282,0.00450103);(167.021517,0.0160232);(167.143374,0.00477911);(171.814973,0.00494061);(173.182621,0.00403788);(176.170899,0.00428736);(176.623446,0.00459859);(178.094867,0.00442914);(179.107059,0.00430492);(179.859174,0.00936933);(180.016625,0.02527594);(180.858265,0.01207912);(180.99998,0.02657682);(182.434819,0.00439083);(184.000924,0.08443068);(188.366691,0.00456516);(192.919872,0.00398515);(195.101964,0.02981944);(195.13821,0.2873063);(195.810559,0.04569242);(196.105084,0.01124243);(196.141534,0.07961289);(196.255598,0.00478474);(197.019215,0.13066619);(197.02769,0.51500248);(197.060336,0.01509784);(197.081149,0.01024896);(197.117492,0.04645958);(197.153867,0.02435876);(197.807297,0.08628017);(198.030599,0.02305774);(198.058985,0.00843315);(198.739427,0.00410024);(198.904895,0.01065603);(199.006497,0.14995169);(199.023214,0.00910499);(199.042662,0.00632824);(199.097251,0.01812225);(199.1334,0.07765952);(199.169653,0.56921509) | |
| LC-MS/MS | LC-ESI-QFT | Negative | high | View Spectrum | (50.651139,0.00336178);(51.560769,0.00331463);(52.363542,0.00395456);(52.797747,0.00405527);(54.539508,0.00365641);(54.542628,0.00396983);(54.960369,0.00392696);(55.254131,0.00350352);(55.306516,0.00344026);(55.44393,0.00361621);(55.467791,0.00301187);(56.682883,0.0035083);(57.033144,0.08818503);(57.524694,0.00310761);(58.821387,0.0034936);(59.012445,0.49551616);(59.173836,0.00417434);(60.239062,0.00396475);(61.856125,0.00378038);(61.986973,1.0);(62.016939,0.00401434);(63.597609,0.00315173);(63.961166,0.00843834);(65.001803,0.00416705);(65.606125,0.00346888);(66.803846,0.00521984);(68.660044,0.00351127);(68.700436,0.00333525);(69.033164,0.02381657);(69.915596,0.00407951);(70.31719,0.00385745);(71.01247,0.00721831);(71.048869,0.04983357);(72.097766,0.00357704);(72.429788,0.00420201);(73.017186,0.00338997);(73.028115,0.01597218);(75.007397,0.10034618);(75.490796,0.00336206);(76.023937,0.0033934);(77.217453,0.00376632);(77.406575,0.00356621);(78.863775,0.0037084);(79.955984,0.39710345);(80.025316,0.00614817);(80.963866,0.02642198);(81.033187,0.02041747);(82.379835,0.00440746);(82.84843,0.00390637);(83.048877,0.05231428);(83.122352,0.00372135);(84.398492,0.00324911);(85.028091,0.00897383);(85.06435,0.01000719);(87.685473,0.00386967);(87.940746,0.00401354);(89.706084,0.0037944);(93.000159,0.00424784);(93.033212,0.10652622);(93.044447,0.00392616);(95.012201,0.00439808);(95.048837,0.1396296);(96.052255,0.00375884);(96.958722,0.04056694);(97.064554,0.19862574);(98.303116,0.00370646);(98.688789,0.0033769);(99.924384,0.05121856);(101.059134,0.00917212);(105.591856,0.00336365);(105.785944,0.00385755);(106.879824,0.00367701);(108.020318,0.00756334);(109.028182,0.05567602);(109.064572,0.06934911);(109.763502,0.0041039);(109.906483,0.00339151);(109.98509,0.00321112);(110.061243,0.00337804);(110.280655,0.00378252);(110.956846,0.0038714);(110.974394,0.0738144);(111.043876,0.00919735);(111.080225,0.01077411);(112.317296,0.00359136);(112.729333,0.00360091);(113.606393,0.00355708);(113.64209,0.00335342);(114.925648,0.00328411);(115.038721,0.01081246);(115.075081,0.0047281);(115.91966,0.00560921);(120.056394,0.00379874);(120.464717,0.00343352);(121.703061,0.00428039);(125.006493,0.00359701);(125.095774,0.00443585);(126.508376,0.00388574);(126.903771,0.00410547);(131.811746,0.00363606);(131.984992,0.00473899);(132.765915,0.00366476);(133.064702,0.22380342);(133.984159,0.00385813);(134.50917,0.00382611);(134.537197,0.00399283);(134.992671,0.04189984);(135.04392,0.10429079);(135.080799,0.00847004);(136.972098,0.02696784);(137.023426,0.03291737);(138.999961,0.03920847);(139.890867,0.04691425);(140.034073,0.01002589);(141.268966,0.00423495);(142.503025,0.00320584);(144.975039,0.00419451);(149.857384,0.00861945);(149.969065,0.00375572);(150.019182,0.00907898);(150.987761,0.0191932);(151.131052,0.00354626);(152.062383,0.00354765);(152.967046,0.06182163);(154.086708,0.00409972);(154.914481,0.01521526);(156.89373,0.649144);(158.845691,0.00413893);(159.773074,0.00366351);(160.841043,0.52895849);(161.88464,0.02274376);(162.8381,0.38198227);(164.835227,0.00876613);(165.003419,0.08629076);(165.67481,0.00380261);(167.993428,0.00441757);(169.077712,0.0040466);(169.874691,0.00356213);(171.880711,0.00378074);(180.016975,0.00709452);(180.858486,0.00391151);(182.021372,0.00356999);(182.51101,0.0034519);(184.001113,0.00852969);(184.936237,0.00348757);(186.096897,0.00387543);(187.334687,0.00354589);(189.842393,0.00371148);(191.519155,0.00348497);(193.117574,0.00387914);(195.137777,0.00494979);(196.753768,0.00351204);(197.02722,0.11406479);(197.301801,0.00345449) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginger | Herbs and Spices | Publications | Show | |
| Grape | Fruit, Berries | 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