PhytoHub: Showing entry for Umbelliferone

Umbelliferone

Identification

PhytoHub ID

PHUB000250

Name

Umbelliferone

Systematic Name

Not Available

Synonyms

7-Hydroxycoumarin
Dichrin A
Hydrangin
Skimmetin

CAS Number

Not Available

Average Mass

162.144

Monoisotopic Mass

162.031694053

Chemical Formula

C₉H₆O₃

IUPAC Name

7-hydroxy-2H-chromen-2-one

InChI Key

ORHBXUUXSCNDEV-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

SMILES

OC1=CC2=C(C=C1)C=CC(=O)O2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.38e+00 g/l
LogS (ALOGPS): -1.57
LogP (ALOGPS): 1.85
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 46.53
Refractivity: 43.5295
Polarizability: 15.365037359850078
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.940639034952481
pKa (strongest acidic): 7.8357602201831815
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 27510
PubChem: 5281426
Chemistry Dashboard: DTXSID5052626
KNApSAcK: C00002503
MetaboLights: MTBLC27510
Phenol-Explorer: 641
PeakForestCompound: 000223

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Coumarins and Furanocoumarins
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Coumarins & Furanocoumarins metabolites
Metabolite Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Coumarin	Polyphenols	Coumarins and Furanocoumarins	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Coumarins and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Hydroxycoumarins
Direct Parent Name: 7-hydroxycoumarins
Alternative Parent Names: ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["a coumarin", "coumarins", "hydroxycoumarin"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,1.3);(18.0,3.8);(27.0,5.1);(28.0,9.1);(29.0,3.8);(31.0,1.3);(37.0,2.6);(38.0,14.1);(39.0,14.1);(41.0,2.6);(42.0,2.6);(49.0,2.6);(50.0,14.1);(51.0,33.3);(52.0,14.1);(53.0,6.4);(55.0,3.8);(61.0,5.1);(62.0,12.8);(63.0,20.5);(64.0,3.8);(65.0,10.3);(66.0,1.3);(67.0,25.6);(74.0,1.3);(77.0,23.1);(78.0,42.3);(79.0,1.3);(80.0,1.3);(87.0,1.3);(105.0,28.2);(106.0,7.7);(108.0,1.3);(133.0,3.8);(134.0,91.0);(135.0,6.4);(162.0,99.99);(163.0,6.4)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.6);(37.0,1.5);(38.0,4.5);(38.5,1.3);(39.0,8.1);(43.0,1.8);(50.0,5.7);(51.0,1.43);(52.0,5.2);(52.5,1.6);(53.0,5.0);(55.0,0.17);(61.0,2.3);(62.0,5.1);(63.0,8.6);(64.0,0.29);(65.0,4.4);(67.0,10.2);(69.0,7.0);(74.0,0.14);(76.0,1.7);(77.0,13.2);(78.0,21.7);(79.0,0.28);(105.0,18.6);(106.0,8.0);(133.0,2.6);(134.0,8.59);(135.0,7.1);(161.0,1.0);(162.0,99.99);(163.0,1.23);(164.0,1.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(17.0,1.3);(18.0,3.8);(27.0,5.1);(28.0,9.1);(29.0,3.8);(31.0,1.3);(37.0,2.6);(38.0,14.1);(39.0,14.1);(41.0,2.6);(42.0,2.6);(49.0,2.6);(50.0,14.1);(51.0,33.3);(52.0,14.1);(53.0,6.4);(55.0,3.8);(61.0,5.1);(62.0,12.8);(63.0,20.5);(64.0,3.8);(65.0,10.3);(66.0,1.3);(67.0,25.6);(74.0,1.3);(77.0,23.1);(78.0,42.3);(79.0,1.3);(80.0,1.3);(87.0,1.3);(105.0,28.2);(106.0,7.7);(108.0,1.3);(133.0,3.8);(134.0,91.0);(135.0,6.4);(162.0,99.99);(163.0,6.4)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.6);(37.0,1.5);(38.0,4.5);(38.5,1.3);(39.0,8.1);(43.0,1.8);(50.0,5.7);(51.0,1.43);(52.0,5.2);(52.5,1.6);(53.0,5.0);(55.0,0.17);(61.0,2.3);(62.0,5.1);(63.0,8.6);(64.0,0.29);(65.0,4.4);(67.0,10.2);(69.0,7.0);(74.0,0.14);(76.0,1.7);(77.0,13.2);(78.0,21.7);(79.0,0.28);(105.0,18.6);(106.0,8.0);(133.0,2.6);(134.0,8.59);(135.0,7.1);(161.0,1.0);(162.0,99.99);(163.0,1.23);(164.0,1.3)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.918916807);(41.00219012,1.710932497);(65.03857442,1.026432672);(89.03857442,1.503509208);(90.01001472,1.343037307);(90.04639902,0.975415403);(104.0256639,1.203853692);(105.0334885,1.053465752);(106.0413131,0.9579748985);(108.020578,1.524364587);(110.0362272,2.338586875);(116.0256639,4.166125718);(117.0334885,2.387187175);(118.0049288,1.386796787);(118.0413131,10.43239426);(119.044701,0.9475365194);(120.020578,5.437127062);(121.0284026,2.588621588);(132.020578,5.783145682);(133.0284026,8.206535053);(133.9998429,1.456979207);(134.0362272,13.93909748);(135.0396186,1.271263467);(136.0154921,2.34776952);(137.0233167,1.266040963);(144.020578,1.497962246);(145.0284026,1.249457915);(145.9998429,1.175463977);(147.0076675,1.092240806);(162.0311413,17.05864619);(163.0345318,1.753118697)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.00219012,1.897359868);(53.00219012,1.162869074);(57.01550142,0.8517583049);(71.03115062,1.140525373);(73.04679982,12.74921811);(74.04796012,1.09090261);(118.0049288,0.9600021577);(120.020578,1.090824396);(121.0284026,1.311153463);(132.020578,0.9970935631);(133.0284026,2.2774913);(134.0362272,1.367330058);(149.0417139,0.8883014313);(162.0311413,2.928962576);(163.0389659,2.089480733);(165.036628,1.377198472);(173.0417139,1.243433258);(175.0573631,3.274754699);(188.0651877,0.8397024251);(189.036628,1.666233631);(189.0730123,1.132399114);(190.0808369,2.270637275);(191.0522772,4.436021171);(193.0679264,1.241362983);(205.0679264,0.906188125);(206.075751,2.927150799);(208.0550159,0.8817844273);(219.0471913,5.185817458);(220.0494933,0.9155162719);(233.0628405,1.108298238);(234.0706651,2.576636187)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.99436552,0.8354904874);(47.99945142,0.8554212875);(65.03857442,1.232458284);(90.04639902,0.8497247233);(104.0256639,0.830880521);(105.0334885,1.433254876);(110.0362272,4.055558428);(116.0256639,4.498751499);(117.0334885,3.981262272);(118.0049288,0.9308034431);(118.0413131,9.907484245);(119.044701,0.8998608476);(120.020578,3.766276795);(121.0284026,2.318878592);(132.020578,4.429056633);(133.0284026,2.570712726);(133.9998429,1.038773442);(134.0362272,8.999501171);(136.0154921,2.13065038);(137.0233167,1.171304875);(144.020578,2.132953991);(145.0284026,1.86178302);(145.9998429,1.094143061);(147.0076675,1.001598331);(162.0311413,15.60437564);(163.0345318,1.603663174)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.0146,288.0);(109.0299,714.0);(121.0298,997.0);(133.0303,736.0);(135.0101,291.0);(143.0502,214.0);(145.0308,284.0);(151.0036,999.0);(171.0477,303.0);(175.0408,245.0);(199.0406,445.0);(215.0371,252.0);(226.0284,277.0);(227.0345,222.0);(243.0304,293.0);(271.0239,634.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.0146,288.0);(109.0299,714.0);(121.0298,997.0);(133.0303,736.0);(135.0101,291.0);(143.0502,214.0);(145.0308,284.0);(151.0036,999.0);(171.0477,303.0);(175.0408,245.0);(199.0406,445.0);(215.0371,252.0);(226.0284,277.0);(227.0345,222.0);(243.0304,293.0);(271.0239,634.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.0146,288.0);(109.0299,714.0);(121.0298,997.0);(133.0303,736.0);(135.0101,291.0);(143.0502,214.0);(145.0308,284.0);(151.0036,999.0);(171.0477,303.0);(175.0408,245.0);(199.0406,445.0);(215.0371,252.0);(226.0284,277.0);(227.0345,222.0);(243.0304,293.0);(271.0239,634.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(107.0146,288.0);(109.0299,714.0);(121.0298,997.0);(133.0303,736.0);(135.0101,291.0);(143.0502,214.0);(145.0308,284.0);(151.0036,999.0);(171.0477,303.0);(175.0408,245.0);(199.0406,445.0);(215.0371,252.0);(226.0284,277.0);(227.0345,222.0);(243.0304,293.0);(271.0239,634.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(133.0296,18.0);(161.0246,999.0);(162.0276,72.0);(700.0316,35.0);(701.035,13.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(117.035,85.0);(133.0297,607.0);(134.0324,31.0);(161.0247,999.0);(162.0279,57.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(105.035,293.0);(106.0412,51.0);(117.0346,523.0);(118.0322,60.0);(123.0441,124.0);(133.0298,999.0);(134.0324,217.0);(161.0244,540.0);(162.0268,52.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(161.0249,999.0);(162.0282,79.0);(700.0318,33.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(161.0248,999.0);(162.0279,63.0)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(107.046547,1237.0);(108.04985,106.0);(119.04792,8592.0);(120.050682,612.0);(135.040176,4250.0);(136.045685,220.0);(163.033905,42612.0)
LC-MS/MS	DI-ESI-qTof	Negative	Not Available	View Spectrum	(117.039108,164.0);(133.036484,6105.0);(161.032333,10672.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(161.0245,100.0);(162.0278,10.311488)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(117.0346,3.307241);(123.0451,3.261027);(133.0293,29.138384);(134.0327,2.368505);(161.0245,100.0);(162.0278,11.357269);(163.0295,1.019612)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(89.0402,8.806225);(91.0198,1.100778);(95.0506,9.271209);(105.0351,11.472765);(117.0347,12.896185);(118.0379,1.119757);(119.0137,1.138736);(123.0452,36.287721);(124.0485,3.359271);(133.0296,100.0);(134.0329,9.688745);(161.0248,71.265895);(162.0283,7.316379)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(89.0401,33.293698);(90.043,4.558066);(91.0191,10.146651);(95.0506,42.687277);(105.035,26.714229);(106.0378,5.430044);(117.0347,19.381688);(123.0452,62.148236);(124.0485,6.183115);(133.0295,100.0);(134.0327,11.335711);(161.0248,27.98256)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(96.83904,2.636318);(98.827079,0.840425);(104.915045,0.513181);(116.922988,11.982613);(132.920537,30.672776);(142.932176,0.680739);(160.949784,93.788859)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(104.916518,0.595778);(116.931366,12.906284);(132.916383,35.333623);(142.919389,0.670812);(160.943892,100.0)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(117.035,8.508509);(133.0297,60.760761);(134.0324,3.103103);(161.0247,100.0);(162.0279,5.705706)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(105.035,29.329329);(106.0412,5.105105);(117.0346,52.352352);(118.0322,6.006006);(123.0441,12.412412);(133.0298,100.0);(134.0324,21.721722);(161.0244,54.054054);(162.0268,5.205205)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(161.0248,100.0);(162.0279,6.306306)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(163.0392,100.0);(164.0425,10.219215)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(91.0544,3.668033);(107.0493,31.175914);(108.0527,2.518916);(119.0493,17.451135);(120.0526,1.622005);(135.0444,3.948613);(163.0392,100.0);(164.0425,11.116015)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(91.0544,7.548384);(95.0491,1.883878);(105.0449,8.732781);(107.0495,100.0);(108.0529,9.376475);(119.0495,10.728232);(135.0443,5.222504);(163.0394,21.379222);(164.0426,2.162812)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(77.0374,5.685847);(79.0524,2.290701);(91.0542,4.94955);(95.0493,12.844287);(105.0448,50.013635);(106.048,3.763294);(107.0492,100.0);(108.0527,11.358058);(119.0495,1.704391);(135.0441,2.167985);(163.0392,2.781565)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(77.0372,9.863843);(95.0493,17.700454);(105.0449,100.0);(106.0483,8.108926);(107.0495,74.160363);(108.0531,6.293495)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(90.893623,14.624846);(106.901779,9.413014);(118.89254,100.0);(120.96185,0.560709);(130.922436,0.558026);(134.920173,7.245185);(144.911518,0.865838);(146.959355,1.694745);(162.927739,7.880741)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(90.890224,15.165925);(106.901123,9.52882);(118.887926,100.0);(134.927725,7.168668);(144.915669,0.687871);(146.961808,1.724498);(162.936068,7.878514)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(62.416667,0.018753);(66.833334,0.018677);(68.916667,0.02626);(80.87388,0.042501);(81.750001,0.029225);(82.000001,0.019693);(83.771709,0.034605);(86.044722,0.019381);(86.500001,0.024351);(87.27779,0.019062);(87.666668,0.025086);(87.916668,0.0421);(88.895763,0.022241);(90.750001,0.022683);(91.000001,0.026381);(91.949043,0.022243);(94.00116,0.022342);(94.833335,0.09372);(95.083335,0.065367);(96.000001,0.042821);(96.915722,0.065518);(97.867165,0.048779);(99.916668,0.019211);(100.916668,0.02828);(102.850631,0.020435);(104.916668,0.023163);(106.868481,0.037716);(107.876823,0.025604);(108.936993,0.141969);(109.95032,0.069265);(110.949347,0.031179);(115.928464,0.048548);(116.994111,0.024666);(117.899611,0.031939);(118.903668,0.067542);(119.835197,0.092266);(120.552338,0.03108);(120.833335,0.050386);(121.083335,0.043945);(121.837179,0.026871);(122.955705,0.128372);(123.958524,0.084835);(126.833336,0.019562);(127.083336,0.028791);(131.916669,0.032425);(132.8816,0.07397);(133.583336,0.047661);(133.833336,0.084894);(134.083336,0.12188);(134.921565,0.091171);(135.500003,0.035813);(135.904684,0.1169);(136.500003,0.021077);(136.906381,0.146194);(137.90956,0.099619);(144.166669,0.030339);(144.844223,0.0872);(146.901341,0.076821);(147.874477,0.325474);(148.66667,0.042105);(148.91667,0.076253);(149.500003,0.055031);(149.905908,0.167035);(150.959569,0.188083);(151.500003,0.052106);(151.953667,0.539276);(152.41667,0.026727);(152.958368,0.045297);(158.597166,0.018859);(159.541845,0.018784);(160.469196,0.021304);(161.008433,0.197949);(161.922879,0.829855);(162.927151,3.684185);(163.948677,0.046634);(164.930802,0.268875);(171.000004,0.031149);(175.973171,0.042209);(179.913038,0.064064)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(68.833334,0.021772);(75.836885,0.020296);(80.911077,0.052219);(81.824879,0.017629);(83.916668,0.019117);(87.916668,0.03606);(90.920796,0.041107);(91.978724,0.021317);(92.583335,0.017938);(92.664043,0.023941);(93.437841,0.019017);(94.920086,0.089176);(95.808139,0.020349);(96.910431,0.04554);(97.583335,0.018916);(97.916668,0.038574);(100.704216,0.022986);(101.833335,0.03254);(104.250002,0.023069);(104.916668,0.029376);(106.888549,0.036135);(107.250002,0.025946);(108.975813,0.129273);(109.923461,0.048997);(110.840331,0.022801);(113.810573,0.021557);(117.000002,0.020984);(118.908542,0.069024);(120.008048,0.06881);(120.916669,0.058816);(121.914906,0.031571);(122.954822,0.145544);(123.94138,0.116363);(126.663077,0.022257);(132.958784,0.109828);(133.982774,0.092904);(134.998088,0.06317);(135.938154,0.110947);(136.925177,0.164985);(137.833336,0.087038);(138.083336,0.088818);(138.833336,0.021989);(143.856695,0.028464);(144.416669,0.040437);(144.861562,0.1153);(146.925872,0.061535);(147.915079,0.292752);(148.936194,0.028554);(149.844855,0.121365);(150.906673,0.122346);(151.957496,0.483924);(152.833336,0.020974);(153.083336,0.021862);(156.867006,0.020419);(158.083337,0.023945);(160.500003,0.026372);(161.000003,0.106558);(161.904465,0.693154);(162.912928,3.51753);(163.903307,0.050605);(164.16667,0.029328);(164.915112,0.211018);(166.526746,0.021327);(179.93979,0.051242);(182.583337,0.023425)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(57.0,0.021661);(59.922822,0.15381);(60.912602,0.288899);(67.000001,0.022274);(68.90423,0.023642);(69.750001,0.020127);(70.890812,0.046925);(71.910948,0.080147);(72.750001,0.049971);(73.000001,0.059175);(78.916668,0.030516);(80.666668,0.040078);(80.916668,0.039779);(82.916668,0.082133);(82.933437,0.082133);(85.921124,0.138116);(86.944905,3.842151);(88.666668,0.026494);(88.916668,0.024846);(89.416668,0.034698);(92.166668,0.024351);(94.909259,0.144518);(96.833335,0.035446);(97.083335,0.031613);(98.965642,0.036099);(100.028177,0.030254);(100.893814,0.094003);(101.250002,0.028238);(103.050248,0.036123);(104.960868,0.17827);(106.857645,0.067186);(108.771003,0.028794);(110.166668,0.028156);(110.894109,1.02069);(112.916669,0.031185);(114.832671,0.051736);(117.000002,0.034848);(118.908415,0.033362);(120.750002,0.045393);(120.950436,0.068272);(122.989215,0.139814);(124.852196,0.665713);(125.851747,0.444564);(126.833336,0.028207);(126.897847,0.028207);(127.969872,0.052464);(128.892968,0.736923);(129.666669,0.026274);(130.083336,0.027532);(131.000002,0.036354);(135.000003,0.020498);(138.93394,0.145731);(139.97677,0.028744);(140.583336,0.065193);(140.94487,0.138264);(141.953556,0.119466);(142.938783,0.564677);(143.997783,0.02764);(148.114604,0.01967);(148.91667,0.030058);(149.16667,0.034566);(152.923596,0.938138);(154.750003,0.082231);(155.000003,0.076504);(155.984602,0.081843);(156.963056,1.329432);(166.957704,0.945533);(167.958191,0.143908);(169.019648,0.046433);(169.500004,0.053135);(169.96235,0.249617);(176.37751,0.045564);(176.91667,0.027431);(178.765817,0.024368);(180.000004,0.023122);(184.916671,0.063025);(185.166671,0.056767)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(51.5,0.026867);(55.75,0.022111);(56.361843,0.021615);(56.666667,0.017632);(56.916667,0.052455);(59.907969,0.206775);(60.910704,0.354617);(66.839837,0.048911);(67.083334,0.024394);(68.91631,0.04369);(69.250001,0.022853);(70.750001,0.037484);(70.866382,0.050777);(71.86438,0.068671);(72.826045,0.048837);(77.000001,0.017334);(78.900941,0.034486);(80.750001,0.038685);(81.000001,0.047894);(82.878327,0.083337);(83.880486,0.022361);(85.918706,0.126282);(86.937916,3.437153);(91.000001,0.019597);(91.398627,0.020194);(92.941285,0.029865);(94.930733,0.172172);(96.416668,0.018339);(96.844319,0.031539);(98.333335,0.017822);(98.750001,0.022084);(99.060246,0.030634);(99.667143,0.018483);(100.750002,0.040574);(101.000002,0.061823);(101.636946,0.017197);(102.916668,0.019267);(104.000002,0.023006);(104.911983,0.112591);(106.822192,0.045419);(109.083335,0.022294);(110.879495,0.952025);(112.273471,0.018049);(112.666669,0.03409);(112.916669,0.029589);(115.000002,0.02492);(115.583335,0.018979);(116.416669,0.022654);(116.583335,0.027678);(116.941998,0.049934);(119.000002,0.019942);(120.967548,0.0642);(121.500002,0.022538);(122.942864,0.218119);(124.841015,0.614466);(125.870998,0.356922);(126.930904,0.032723);(127.916669,0.046332);(127.949874,0.046811);(128.927086,0.77942);(130.666669,0.025284);(130.946452,0.049074);(131.166669,0.032711);(138.970136,0.137469);(139.872881,0.02405);(140.916996,0.159617);(141.941103,0.124151);(142.961964,0.528799);(144.750003,0.027783);(146.666532,0.027525);(149.070948,0.067221);(150.734828,0.018014);(152.887742,0.795263);(154.833336,0.061123);(155.083336,0.059448);(156.000003,0.056122);(156.063138,0.056122);(156.962259,1.541305);(157.833337,0.024937);(157.938607,0.032937);(161.500003,0.017908);(162.750003,0.020062);(166.950787,0.901986);(167.833337,0.150012);(167.92622,0.150012);(168.66667,0.023437);(169.947506,0.211491);(170.583337,0.027037);(175.66667,0.023313);(176.026325,0.019183);(176.333337,0.048506);(184.987711,0.075949);(186.372073,0.03007);(187.833337,0.017811);(188.916671,0.024341);(190.583338,0.017304);(193.333338,0.030486)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(94.855254,0.107497);(96.836397,0.106243);(104.916668,0.048025);(105.916668,0.034959);(106.833334,0.057426);(107.250001,0.039889);(108.974065,0.22291);(110.875763,0.121897);(111.416668,0.037364);(113.032988,0.084261);(119.000001,0.054065);(120.956875,0.106535);(122.500001,0.050168);(122.968691,0.133173);(123.879612,0.076112);(125.000001,0.05693);(125.067595,0.05693);(127.083335,0.037669);(130.833335,0.053477);(132.750002,0.100978);(133.000002,0.080607);(133.500002,0.036892);(133.916668,0.079728);(134.833335,0.16267);(134.91026,0.16267);(136.000002,0.059822);(136.416668,0.03532);(136.924587,0.452579);(137.928227,0.03435);(142.81137,0.262302);(144.888389,0.146088);(145.931854,0.107936);(146.984341,0.083068);(147.833336,0.037286);(148.95216,0.212131);(149.833336,0.114302);(149.882879,0.114302);(150.916669,0.051261);(151.166669,0.045849);(156.916669,0.049441);(157.166669,0.04042);(158.833336,0.075674);(159.083336,0.088623);(159.666669,0.042082);(159.833336,0.039225);(161.104156,0.15504);(161.750003,0.084086);(162.083336,0.102085);(162.935617,3.930222);(163.88546,0.09979);(164.166669,0.050844);(164.666669,0.049519);(165.000003,0.10451);(167.031912,0.037382);(168.916669,0.036507);(169.166669,0.037219);(171.022015,0.107386);(172.114789,0.040224);(173.061704,0.08994);(174.965249,0.11605);(175.91667,0.066098);(176.500003,0.044181);(177.061459,0.083393);(177.825414,0.063488);(178.976962,0.12329);(179.833336,0.061897);(180.083336,0.047629);(180.583336,0.049644);(180.925624,0.090243);(181.783337,0.069516);(182.000003,0.041974);(182.66667,0.046485);(182.91667,0.054066);(183.083337,0.065877);(183.9318,0.053216);(184.16667,0.051809);(184.91667,0.039422);(185.16667,0.063876);(186.833337,0.093956);(187.250003,0.068538);(188.250003,0.034365);(188.66667,0.092911);(189.022319,0.403902);(189.750003,0.074011);(190.000003,0.09878);(190.8782,0.080941);(191.16667,0.037738);(191.16667,0.037738);(192.011572,0.051358);(192.91667,0.083589);(193.16667,0.053179);(193.91667,0.038018);(194.91667,0.067132);(194.992411,0.067132);(196.083337,0.065766);(197.017935,0.148309);(197.940693,0.060655);(198.91667,0.138294);(198.969937,0.138294);(200.908744,0.132801);(201.94476,0.072876);(202.921917,0.075627);(203.16667,0.035956);(204.962763,0.113141);(205.250004,0.060444);(205.916671,0.08175);(206.006683,0.087429);(206.833337,0.112502);(207.083337,0.13279);(207.583337,0.041952);(207.833337,0.052652);(208.914602,0.145642);(209.750004,0.047202);(210.000004,0.043293);(210.26903,0.090381);(210.833337,0.0778);(211.166671,0.101175);(212.833337,0.094277);(213.083337,0.172348);(213.978699,0.071507);(214.968881,5.594439);(215.833338,0.058579);(216.083338,0.03341);(216.997004,0.111513);(217.833338,0.038813);(218.166671,0.04439);(219.079276,0.101566);(221.003261,0.132845);(222.083338,0.117599);(222.848869,0.144229);(223.166671,0.092236);(224.070618,0.140384);(224.995103,0.235271);(226.061971,0.113008);(227.043,0.128945);(228.083338,0.049875);(228.583338,0.062798);(229.063616,0.212834);(229.94229,0.039376);(230.778486,0.066048);(231.000005,0.03876);(232.129279,0.054608);(232.916671,0.109923);(233.166671,0.13328);(234.096757,0.079545);(235.054975,0.146238);(236.033735,0.083758);(236.973065,0.255499);(237.916672,0.046619);(237.916672,0.046619);(238.51883,0.034441);(239.026477,0.21741);(239.500005,0.066812);(239.833338,0.247909);(240.083338,0.20586);(240.957028,0.27598);(241.937102,0.103118);(242.166672,0.058285);(242.916672,0.078532);(242.916672,0.078532);(243.250005,0.080554);(244.166672,0.044831);(244.500005,0.035301);(244.833338,0.143388);(245.083338,0.098871);(245.916672,0.075492);(245.927523,0.075492);(246.833338,0.124069);(247.166672,0.115941);(249.001562,0.205004);(250.016119,0.18136);(250.989247,0.314602);(251.500005,0.062746);(252.074446,0.31179);(252.500005,0.077845);(253.03058,0.554066);(254.01184,0.196006);(255.066741,0.161789);(255.583339,0.03667);(256.083339,0.079066);(256.833339,0.0849);(256.960817,0.111317);(260.833339,0.137809);(261.083339,0.268924);(261.970159,0.084472);(262.166672,0.041543);(262.992038,0.240399);(263.666672,0.038896);(264.092981,0.15737);(265.012716,0.548243);(265.916672,0.172062);(266.250006,0.086275);(267.037011,0.820398);(268.072948,2.447819);(269.104605,1.475316);(270.083339,0.039612);(270.750006,0.095258);(271.000006,0.095547);(272.416673,0.040642);(274.940553,0.079504);(276.750006,0.075165);(276.946862,0.110688);(277.916673,0.314761);(278.166673,0.276273);(279.015961,1.086821);(280.059578,1.035731);(281.059119,1.189269);(282.09458,1.138335);(283.038995,6.606803);(283.750006,0.058533);(284.166673,0.070962);(288.04708,0.034745);(288.4232,0.064265);(288.826186,0.146209);(289.166673,0.184982);(290.166673,0.080759);(290.215501,0.080759);(291.027119,0.056123);(292.000006,0.33307);(292.250006,0.308216);(293.046482,4.269423);(294.249529,0.336044);(294.750007,0.195216);(295.08334,0.339487);(296.041174,1.729271);(297.033346,6.345352);(297.916673,0.090954);(298.166673,0.109631);(302.83334,0.054982);(306.187092,0.984488);(307.033895,4.187469);(308.071761,0.226347);(308.33334,0.092814);(309.000007,0.182809);(309.250007,0.17951);(310.040326,0.314721);(311.166674,0.049587);(315.617993,0.034073);(321.107752,0.03842);(322.084143,0.044163);(322.987484,0.063526);(324.100628,0.531616);(325.011613,0.465874);(331.250008,0.034037)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(114.870193,1.348492);(137.000002,0.595018);(158.443934,0.79195);(159.186102,0.620312);(162.875137,11.394835);(163.416669,1.217916);(181.193671,0.36316);(189.106,1.184489);(196.876495,0.642545);(209.083337,0.433901);(213.12422,0.533144);(213.697918,0.866873);(214.841425,9.981934);(221.534494,0.551201);(226.916671,0.752081);(234.87373,1.771627);(236.916671,2.273921);(239.201156,0.7585);(240.54956,0.350731);(240.750005,1.025115);(241.000005,0.911287);(243.166672,0.457791);(245.083338,0.755573);(245.833338,0.833658);(253.770311,0.745372);(265.750006,0.593006);(268.750006,2.938091);(269.023375,2.876418);(275.333339,0.912842);(278.933567,3.545548);(281.166673,2.163822);(282.666673,1.135398);(283.052098,5.31662);(283.416673,1.090599);(284.250006,0.423117);(284.916673,0.309667);(288.58334,0.879115);(292.666673,3.30825);(293.149592,6.307157);(295.265315,1.221137);(296.666673,4.265284);(297.000007,4.989617);(297.250007,1.79223);(297.750007,0.924613);(298.204043,0.963702);(302.166673,0.33828);(306.58334,1.755957);(306.83334,3.507944);(307.08334,5.49386);(310.115874,0.403535);(310.83334,0.435465);(311.27482,1.530546);(323.031916,3.122927);(325.500007,1.253643)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(90.25,0.022296);(97.916667,0.022901);(100.000001,0.027007);(102.987376,0.027615);(106.999981,0.05866);(108.947018,0.224181);(109.422585,0.042604);(110.921888,0.125865);(112.583334,0.026637);(112.583334,0.026637);(114.916668,0.048115);(115.166668,0.025692);(117.000001,0.063461);(117.750001,0.038226);(118.89906,0.050437);(119.916668,0.043197);(120.916668,0.070754);(121.002563,0.070754);(122.000001,0.023254);(122.971462,0.141998);(123.750001,0.028339);(124.000001,0.035403);(124.416668,0.036831);(124.906098,0.049271);(126.903569,0.03945);(129.000001,0.027353);(131.063171,0.028239);(132.103632,0.034943);(132.916668,0.023915);(132.981018,0.030071);(133.529249,0.038993);(135.036934,0.066434);(135.750002,0.030314);(136.000002,0.031671);(136.620784,0.03099);(137.022674,0.108015);(137.666668,0.024348);(139.035762,0.066584);(139.416668,0.035191);(139.789288,0.067086);(140.000002,0.040436);(140.750002,0.022938);(141.038668,0.045402);(142.666669,0.059506);(142.782762,0.067968);(144.782858,0.054382);(145.083335,0.03752);(145.416669,0.022828);(146.166669,0.026007);(146.750002,0.057587);(147.000002,0.063376);(147.250002,0.02839);(148.977,0.131387);(149.916669,0.061073);(150.013705,0.061073);(151.030655,0.128382);(151.818545,0.029547);(152.750002,0.031319);(153.034106,0.092813);(153.711533,0.026241);(154.083336,0.039502);(154.78315,0.05304);(156.882087,0.069944);(158.833336,0.035862);(159.833336,0.028982);(160.954886,0.028974);(161.250002,0.022003);(161.666669,0.052039);(162.993386,0.312983);(163.826077,0.049656);(164.083336,0.02966);(164.840653,0.138722);(166.000003,0.04903);(166.997752,0.051533);(168.666669,0.022964);(169.024824,0.058747);(169.832686,0.030117);(170.166669,0.04485);(171.145298,0.075566);(172.666669,0.024766);(173.000003,0.092063);(174.916669,0.150187);(174.953356,0.150187);(176.083336,0.028792);(177.057548,0.078571);(177.91667,0.058138);(178.16667,0.040838);(178.750003,0.133125);(179.000003,0.095642);(179.583336,0.041368);(179.91667,0.081643);(180.790798,0.062689);(181.083336,0.027818);(181.833336,0.039581);(182.083336,0.049239);(182.66667,0.026434);(182.91667,0.054155);(184.03683,0.056988);(184.91667,0.088002);(185.250003,0.029608);(185.990786,0.022136);(186.98368,0.199725);(188.541027,0.039754);(188.91667,0.044715);(189.16667,0.042189);(190.911522,0.147497);(191.333337,0.056733);(192.91667,0.108105);(194.034481,0.079846);(194.897792,0.063306);(196.16667,0.024245);(196.970548,0.071681);(198.094364,0.827597);(198.750004,0.112806);(199.000004,0.146524);(200.108332,0.065414);(200.750004,0.037798);(200.91667,0.045676);(201.057045,0.082196);(201.91667,0.03347);(202.968124,0.101742);(203.872696,0.051016);(204.083337,0.023806);(204.29,0.044091);(204.967981,0.079289);(205.771004,0.047746);(206.000004,0.028773);(207.000991,0.060815);(208.000004,0.024247);(208.599761,0.044659);(209.000004,0.107439);(209.916671,0.026316);(210.166671,0.047111);(210.750004,0.0556);(211.000004,0.145756);(212.279263,0.034274);(213.000004,0.059305);(213.250004,0.068094);(213.750004,0.055181);(214.000004,0.068733);(214.997489,0.193033);(216.087243,0.800661);(216.930153,0.151137);(217.250004,0.149889);(218.01328,0.035437);(218.250004,0.025478);(219.094112,0.067167);(220.000004,0.028266);(220.88606,0.070221);(222.000004,0.029321);(222.911752,0.09183);(223.333338,0.031468);(223.908176,0.10384);(224.500004,0.030477);(225.055524,0.183346);(225.915812,0.070416);(227.083338,0.047862);(227.154832,0.062502);(227.912998,0.04225);(228.434468,0.030654);(229.120901,0.192346);(229.750004,0.03811);(230.083338,0.044121);(231.072467,0.160303);(231.833338,0.053593);(232.750005,0.036994);(232.86099,0.039396);(234.750005,0.037124);(235.083377,0.124404);(235.916671,0.063248);(236.250005,0.124682);(236.984016,0.097005);(237.333338,0.047203);(237.915991,0.036464);(238.500005,0.028325);(238.833338,0.083442);(238.833338,0.083442);(239.250005,0.070916);(239.696185,0.037265);(240.000005,0.033046);(240.117406,0.047686);(240.776631,0.16307);(241.000005,0.084258);(241.166671,0.092507);(241.583338,0.042417);(241.801776,0.042417);(242.666672,0.025615);(242.916672,0.044646);(243.083338,0.055672);(243.835417,0.040357);(244.166672,0.030598);(245.083338,0.097356);(245.750005,0.024444);(247.216338,0.035349);(247.833338,0.022034);(248.146052,0.08611);(248.833338,0.094431);(249.250005,0.1303);(249.916672,0.023045);(252.000005,0.044362);(252.250005,0.029236);(252.666672,0.124128);(253.083338,0.189229);(253.981693,0.052862);(254.333339,0.04173);(254.55512,0.069833);(255.000005,0.06545);(255.088007,0.076648);(255.750005,0.049717);(255.816143,0.049717);(256.666672,0.132323);(256.916672,0.197752);(258.061932,0.075684);(259.049336,0.075487);(259.758611,0.024119);(260.166672,0.078229);(260.750005,0.041297);(261.075969,0.082244);(262.089105,0.044504);(262.946965,0.041002);(263.78529,0.079816);(264.333339,0.072206);(265.151914,0.186826);(265.686934,0.042925);(266.039989,0.06217);(266.416672,0.039677);(266.666672,0.093287);(267.072839,0.419485);(267.878885,0.067552);(268.166672,0.068371);(268.583339,0.036376);(269.071191,0.227278);(269.500006,0.02971);(270.02166,0.206791);(271.000006,0.068109);(271.250006,0.093161);(271.833339,0.021906);(272.166672,0.079937);(272.583339,0.029964);(272.933688,0.093201);(274.082408,0.043246);(274.99267,0.050846);(277.083339,0.03051);(277.333339,0.035646);(277.750006,0.07655);(278.000006,0.066798);(278.500006,0.029092);(278.666673,0.035419);(279.062439,0.232941);(280.103712,0.102696);(280.994209,0.521406);(281.583339,0.028682);(282.059806,0.284133);(283.033918,0.345283);(283.416673,0.025173);(283.750006,0.04646);(284.10852,0.138793);(285.092346,0.708271);(286.067357,0.152143);(286.416673,0.069901);(287.115147,0.099476);(287.916673,0.062098);(288.166673,0.093438);(288.58334,0.022087);(289.000006,0.047614);(290.750006,0.027811);(291.000006,0.06208);(291.250006,0.072531);(291.83334,0.038049);(291.83334,0.038049);(292.916673,0.038787);(293.311088,0.062317);(293.666673,0.041868);(294.320108,0.045267);(295.096963,0.376707);(296.13189,0.30472);(297.034146,0.61886);(297.58334,0.061);(298.069989,0.329617);(299.112553,0.326746);(300.148954,0.115357);(301.33334,0.03143);(301.750007,0.035687);(302.08334,0.026473);(302.83334,0.03247);(304.974879,0.178753);(305.33334,0.125099);(305.58334,0.066092);(305.935466,0.088464);(306.250007,0.204112);(306.750007,0.025567);(307.000007,0.046192);(307.991671,0.073295);(309.071294,2.061767);(310.037953,0.345471);(311.008099,0.149084);(311.416674,0.113873);(312.08334,0.249597);(312.33334,0.195902);(313.073124,1.673637);(314.103728,0.784694);(314.885622,0.034817);(315.08334,0.042501);(320.436792,0.025275);(321.833341,0.037364);(323.156961,4.171568);(324.12363,4.345328);(324.981674,2.076651);(326.002789,0.897982);(326.750007,0.110393);(327.000007,0.123461);(327.250007,0.127248);(327.750007,0.031312);(328.665915,0.045614);(330.604453,0.026732);(331.916674,0.024226);(332.250008,0.021791);(332.533116,0.069576);(333.000008,0.038621);(334.833341,0.037739);(337.166674,0.05155);(337.500008,0.027775);(338.005893,0.027571);(339.166674,0.042271);(339.583341,0.031124);(340.101067,0.078879);(341.070641,0.416001);(341.666674,0.02288);(341.916674,0.097393);(342.333341,0.12376);(343.093556,0.032957);(344.250008,0.033505);(344.583341,0.022074);(352.109667,0.032701);(352.416675,0.032709);(352.546391,0.039251);(352.927665,0.032555);(353.666675,0.022005)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(184.92373,100.0);(235.004925,2.52334);(291.083813,17.733525);(319.050675,0.904594);(329.080383,1.459572);(330.045696,0.554783)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(184.920506,100.0);(234.991287,2.330471);(291.084321,17.857114);(319.055471,0.87458);(329.085977,1.320704);(330.057353,0.516115)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(75.505096,0.753027);(77.03833,14.317696);(78.888519,0.600387);(79.054443,5.268648);(80.786682,0.435026);(81.033905,2.032665);(89.036804,1.747736);(91.053848,6.489773);(92.057571,1.063397);(93.03186,0.697059);(95.0485,18.431363);(95.572914,0.671619);(95.86882,0.185713);(96.053261,0.485906);(103.052109,0.379058);(103.310204,0.485906);(105.044266,56.423629);(105.694145,0.33581);(106.048477,1.923273);(106.648407,0.457922);(107.004539,0.625827);(107.049065,100.0);(107.314636,0.36125);(108.052818,3.485296);(109.409149,0.33581);(111.044777,0.45029);(114.939903,0.613107);(116.094795,0.465554);(118.039902,1.104101);(119.049049,15.538822);(119.836021,0.569859);(121.025955,0.338354);(128.012222,0.536786);(129.041504,1.198229);(134.035141,0.808996);(135.043365,7.499746);(136.049194,0.407042);(137.018433,0.442658);(138.179092,0.732675);(145.03949,0.806452);(158.189377,0.55205);(161.181976,0.554594);(162.874481,0.694515);(163.038773,92.739391);(164.042191,4.510532);(165.375137,0.200977);(168.539688,0.269665);(171.636307,0.42485);(1371.56189,0.92602);(1371.80188,0.259489);(1447.801147,0.445202);(1464.679932,0.422306);(1509.078247,0.440114);(1598.494141,0.628371);(1826.720093,0.669075);(1854.097168,0.600387)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0544,3.67);(107.0493,31.18);(108.0527,2.52);(119.0493,17.45);(120.0526,1.62);(135.0444,3.95);(163.0392,100.0);(164.0425,11.12)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(163.0392,100.0);(164.0425,10.22)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0544,7.55);(95.0491,1.88);(105.0449,8.73);(107.0495,100.0);(108.0529,9.38);(119.0495,10.73);(135.0443,5.22);(163.0394,21.38);(164.0426,2.16)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0374,5.69);(79.0524,2.29);(91.0542,4.95);(95.0493,12.84);(105.0448,50.01);(106.048,3.76);(107.0492,100.0);(108.0527,11.36);(119.0495,1.7);(135.0441,2.17);(163.0392,2.78)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.0491,56.39);(119.0488,14.11);(135.0425,1.72);(163.039,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(161.0248,100.0);(162.0279,6.31)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0307,1.5);(107.0486,100.0);(134.0365,1.61)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.0372,9.86);(95.0493,17.7);(105.0449,100.0);(106.0483,8.11);(107.0495,74.16);(108.0531,6.29)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(89.0401,33.33);(90.043,4.6);(91.0191,10.11);(95.0506,42.64);(105.035,26.73);(106.0378,5.41);(117.0347,19.42);(123.0452,62.16);(124.0485,6.21);(133.0295,100.0);(134.0327,11.31);(161.0248,28.03)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(107.049,100.0);(119.0486,17.2);(135.0435,3.01);(163.0386,38.05)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(117.0346,3.31);(123.0451,3.26);(133.0293,29.14);(134.0327,2.37);(161.0245,100.0);(162.0278,11.36);(163.0295,1.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(117.035,8.51);(133.0297,60.76);(134.0324,3.1);(161.0247,100.0);(162.0279,5.71)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.035,29.33);(106.0412,5.11);(117.0346,52.35);(118.0322,6.01);(123.0441,12.41);(133.0298,100.0);(134.0324,21.72);(161.0244,54.05);(162.0268,5.21)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(161.0245,100.0);(162.0278,10.31)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.035,1.8);(117.0347,1.58);(133.0298,8.62);(161.0252,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.0349,28.56);(117.0346,12.34);(133.0297,73.81);(161.0247,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.0402,8.81);(91.0198,1.1);(95.0506,9.27);(105.0351,11.47);(117.0347,12.9);(118.0379,1.12);(119.0137,1.14);(123.0452,36.29);(124.0485,3.36);(133.0296,100.0);(134.0329,9.69);(161.0248,71.27);(162.0283,7.32)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(89.0401,33.29);(90.043,4.56);(91.0191,10.15);(95.0506,42.69);(105.035,26.71);(106.0378,5.43);(117.0347,19.38);(123.0452,62.15);(124.0485,6.18);(133.0295,100.0);(134.0327,11.34);(161.0248,27.98)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(103.0175,3.96);(104.0258,5.75);(105.0336,100.0);(115.0185,1.41);(116.027,2.81);(117.034,21.29);(119.0153,1.68);(132.0194,1.64);(133.028,45.05);(161.0216,5.51)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(77.03977,2.44);(86.35652,2.85);(133.03102,8.81);(161.02332,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.0000257778);(43.01838972,0.055056593);(44.99765427,0.0290309705);(51.0234751,0.0000492121);(55.01838972,0.0001425395);(65.03912516,0.000052367);(67.01838972,0.0003885063);(69.03403978,0.0000362092);(77.03912516,0.0001495228);(79.01838972,0.0000932569);(89.03912516,0.0000393982);(91.01838972,0.0003857203);(93.03403978,0.0001086844);(95.01330434,0.0000653029);(115.0183897,0.0001752106);(116.9976543,0.000109519);(119.0133043,0.0007212436);(119.0496898,0.2030068839);(121.0289544,0.1734069084);(137.023869,0.0738467926);(145.0289544,1.169647455);(163.0395191,98.29346193)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.0127365504);(43.01838972,0.2497484977);(44.99765427,0.0187314728);(51.0234751,0.0111973161);(55.01838972,0.012665133);(65.03912516,0.0263399846);(67.01838972,0.018465831);(69.03403978,0.0056164298);(77.03912516,0.0467411881);(79.01838972,0.0438351257);(89.03912516,0.2270569322);(91.01838972,0.04533617);(93.03403978,0.0302942805);(95.01330434,0.0023576609);(115.0183897,0.0153729607);(116.9976543,0.0014138154);(119.0133043,0.0124685987);(119.0496898,7.704347522);(121.0289544,0.7361878106);(137.023869,0.7012928951);(145.0289544,3.034611944);(163.0395191,87.04318188)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,1.639509619);(43.01838972,0.6893872705);(44.99765427,0.7231015142);(51.0234751,1.349920862);(55.01838972,0.6014727109);(65.03912516,3.035810331);(67.01838972,4.007939552);(69.03403978,0.3425346304);(77.03912516,4.900943583);(79.01838972,1.150464183);(89.03912516,5.727102003);(91.01838972,2.903748912);(93.03403978,1.485783359);(95.01330434,0.5625630638);(115.0183897,5.403596789);(116.9976543,0.4659096321);(119.0133043,1.576558321);(119.0496898,21.93744356);(121.0289544,3.879953046);(137.023869,1.01905856);(145.0289544,25.58683924);(163.0395191,11.01035926)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(39.0234751,0.0001155255);(41.00273965,0.0625144361);(49.00782503,0.0009291379);(53.00273965,0.0002339667);(63.0234751,0.001208654);(65.00273965,0.0007644564);(67.01838972,0.0003584283);(75.0234751,0.0021440187);(77.00273965,0.0001107258);(87.0234751,0.0008905179);(89.00273965,0.0019192121);(91.01838972,0.0141427284);(92.99765427,0.0000615733);(113.0027397,0.0000119379);(116.9976543,0.000008591);(117.0340398,9.974705261);(119.0133043,0.0373512961);(135.008219,0.343090586);(143.0133043,0.1010014391);(161.023869,89.45843751)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(39.0234751,0.0074575683);(41.00273965,0.0796326972);(49.00782503,0.0091581747);(53.00273965,0.0041681745);(63.0234751,0.0080569952);(65.00273965,0.0025185681);(67.01838972,0.0148686396);(75.0234751,0.0942538285);(77.00273965,0.0013402578);(87.0234751,0.0214705231);(89.00273965,0.0371147536);(91.01838972,0.0798185768);(92.99765427,0.0016082488);(113.0027397,0.0005535924);(116.9976543,0.0007267322);(117.0340398,23.04951871);(119.0133043,1.135790688);(135.008219,0.592948475);(143.0133043,0.6253735272);(161.023869,74.23362127)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,0.4298031335);(41.00273965,5.383276314);(49.00782503,4.058056661);(53.00273965,0.9272220979);(63.0234751,0.6148902365);(65.00273965,0.3268447082);(67.01838972,0.8145411224);(75.0234751,5.187144641);(77.00273965,0.3888765359);(87.0234751,1.88024699);(89.00273965,2.715400903);(91.01838972,4.095520626);(92.99765427,0.1448785899);(113.0027397,0.1953303561);(116.9976543,0.186652905);(117.0340398,49.72249896);(119.0133043,4.025929865);(135.008219,1.855930169);(143.0133043,5.189231365);(161.023869,11.85772382)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(161.02442,100.0);(161.02442,100.0);(161.02442,100.0);(161.02442,100.0);(161.02442,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(117.03459,16.85);(117.03459,16.85);(117.03459,16.85);(161.02442,100.0);(161.02442,100.0);(161.02442,100.0);(161.02442,100.0);(161.02442,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(89.00329,15.09);(89.00329,15.09);(89.03967,29.09);(91.01894,58.35);(91.01894,58.35);(105.03459,100.0);(115.01894,28.17);(115.01894,28.17);(117.03459,51.37);(117.03459,51.37);(117.03459,51.37);(133.0295,39.27);(133.0295,39.27);(133.0295,39.27);(133.0295,39.27)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(107.04914,9.28);(135.04406,15.41);(135.04406,15.41);(135.04406,15.41);(135.04406,15.41);(135.04406,15.41);(135.04406,15.41);(135.04406,15.41);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(63.02293,65.87);(65.03858,56.35);(75.02293,56.98);(77.03858,66.0);(89.03858,59.94);(91.05423,49.2);(93.03349,34.51);(93.03349,34.51);(93.03349,34.51);(93.03349,34.51);(107.04914,41.32);(117.03349,100.0);(117.03349,100.0);(117.03349,100.0);(119.04914,49.69);(119.04914,49.69);(119.04914,49.69);(119.04914,49.69);(133.02841,57.98);(133.02841,57.98);(133.02841,57.98);(133.02841,57.98);(133.02841,57.98)

Food Sources

Name	Group
Carrot	Vegetables, Root vegetables	Show
Celery stalks	Vegetables, Other vegetables	Show
Coriander	Herbs and Spices	Show
Cumin	Herbs and Spices	Show
Dill	Herbs and Spices	Show
Fennel	Herbs and Spices	Show
Parsley	Herbs and Spices	Show
Parsnip	Vegetables, Root vegetables	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Coumarin	Cassia cinnamon	Herbs and Spices		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Coumarin		Umbelliferone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₉H₆O₃	162.031694053	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Umbelliferone