PhytoHub: Showing entry for Acetyl eugenol

Acetyl eugenol

Identification

PhytoHub ID

PHUB000565

Name

Acetyl eugenol

Systematic Name

Not Available

Synonyms

4-Allyl-2-methoxyphenol acetate
Eugenol acetate

CAS Number

Not Available

Average Mass

206.241

Monoisotopic Mass

206.094294311

Chemical Formula

C₁₂H₁₄O₃

IUPAC Name

2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

InChI Key

SCCDQYPEOIRVGX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

SMILES

COC1=C(OC(C)=O)C=CC(CC=C)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.51e-01 g/l
LogS (ALOGPS): -3.14
LogP (ALOGPS): 3.00
Hydrogen Acceptors: 2
Hydrogen Donors: 0
Rotatable Bond Count: 5
Polar Surface Area: 35.53
Refractivity: 57.94090000000001
Polarizability: 21.873972994374412
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.901685759396831
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 34522
PubChem: 7136
Chemistry Dashboard: DTXSID5052624
Phenol-Explorer: 647
FooDB (Compounds): FDB012393
PeakForestCompound: 000435

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenol esters
Super-class: Benzenoids
Sub-class: Not Available
Direct Parent Name: Phenol esters
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["benzoate ester", "phenols"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ester", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,11.0);(40.0,2.0);(41.0,5.0);(42.0,0.3);(43.0,28.0);(44.0,1.0);(50.0,3.0);(51.0,0.9);(52.0,4.0);(53.0,5.0);(55.0,9.0);(62.0,0.1);(63.0,5.0);(64.0,2.0);(65.0,10.0);(66.0,0.4);(67.0,1.0);(75.0,1.0);(76.0,1.0);(77.0,1.6);(78.0,6.0);(79.0,7.0);(81.0,1.0);(89.0,0.3);(90.0,2.0);(91.0,22.0);(92.0,4.0);(93.0,0.4);(94.0,4.0);(95.0,1.0);(102.0,2.0);(103.0,1.8);(104.0,13.0);(105.0,8.0);(106.0,2.0);(107.0,0.4);(109.0,1.0);(115.0,3.0);(116.0,1.0);(117.0,0.1);(119.0,2.0);(120.0,1.0);(121.0,13.0);(122.0,0.3);(131.0,15.0);(132.0,9.0);(133.0,13.0);(134.0,0.2);(135.0,3.0);(137.0,11.0);(138.0,1.0);(147.0,0.4);(149.0,26.0);(150.0,3.0);(163.0,5.0);(164.0,99.99);(165.0,12.0);(166.0,1.0);(206.0,5.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.14);(29.0,1.02);(41.0,1.26);(43.0,11.28);(55.0,8.64);(77.0,6.98);(78.0,1.02);(79.0,3.12);(91.0,5.54);(92.0,1.08);(93.0,2.22);(103.0,10.46);(104.0,9.12);(105.0,3.82);(106.0,3.02);(107.0,3.78);(121.0,8.98);(131.0,12.88);(132.0,3.99);(133.0,8.06);(134.0,1.02);(135.0,5.52);(136.0,1.0);(137.0,2.79);(147.0,1.1);(149.0,22.3);(150.0,2.72);(163.0,3.66);(164.0,99.99);(165.0,12.8);(206.0,9.68)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,1.0);(41.0,1.5);(43.0,3.5);(50.0,3.5);(51.0,11.5);(52.0,2.5);(53.0,1.5);(55.0,25.5);(59.0,1.0);(63.0,6.0);(64.0,1.5);(65.0,10.0);(66.0,1.0);(67.0,1.5);(70.0,1.5);(76.0,1.0);(77.0,30.0);(78.0,4.0);(79.0,5.5);(81.0,1.0);(82.0,3.0);(91.0,23.5);(92.0,2.5);(93.0,5.5);(94.0,1.0);(102.0,1.5);(103.0,24.5);(104.0,10.0);(105.0,5.5);(107.0,3.0);(110.0,2.5);(119.0,1.0);(120.0,1.0);(121.0,11.5);(122.0,3.0);(131.0,21.5);(132.0,4.0);(133.0,14.0);(134.0,2.0);(137.0,7.5);(147.0,1.5);(148.0,1.0);(149.0,39.9);(150.0,3.0);(163.0,3.5);(164.0,99.99);(165.0,11.5);(166.0,1.5)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,11.0);(40.0,2.0);(41.0,5.0);(42.0,0.3);(43.0,28.0);(44.0,1.0);(50.0,3.0);(51.0,0.9);(52.0,4.0);(53.0,5.0);(55.0,9.0);(62.0,0.1);(63.0,5.0);(64.0,2.0);(65.0,10.0);(66.0,0.4);(67.0,1.0);(75.0,1.0);(76.0,1.0);(77.0,1.6);(78.0,6.0);(79.0,7.0);(81.0,1.0);(89.0,0.3);(90.0,2.0);(91.0,22.0);(92.0,4.0);(93.0,0.4);(94.0,4.0);(95.0,1.0);(102.0,2.0);(103.0,1.8);(104.0,13.0);(105.0,8.0);(106.0,2.0);(107.0,0.4);(109.0,1.0);(115.0,3.0);(116.0,1.0);(117.0,0.1);(119.0,2.0);(120.0,1.0);(121.0,13.0);(122.0,0.3);(131.0,15.0);(132.0,9.0);(133.0,13.0);(134.0,0.2);(135.0,3.0);(137.0,11.0);(138.0,1.0);(147.0,0.4);(149.0,26.0);(150.0,3.0);(163.0,5.0);(164.0,99.99);(165.0,12.0);(166.0,1.0);(206.0,5.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.14);(29.0,1.02);(41.0,1.26);(43.0,11.28);(55.0,8.64);(77.0,6.98);(78.0,1.02);(79.0,3.12);(91.0,5.54);(92.0,1.08);(93.0,2.22);(103.0,10.46);(104.0,9.12);(105.0,3.82);(106.0,3.02);(107.0,3.78);(121.0,8.98);(131.0,12.88);(132.0,3.99);(133.0,8.06);(134.0,1.02);(135.0,5.52);(136.0,1.0);(137.0,2.79);(147.0,1.1);(149.0,22.3);(150.0,2.72);(163.0,3.66);(164.0,99.99);(165.0,12.8);(206.0,9.68)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,1.0);(41.0,1.5);(43.0,3.5);(50.0,3.5);(51.0,11.5);(52.0,2.5);(53.0,1.5);(55.0,25.5);(59.0,1.0);(63.0,6.0);(64.0,1.5);(65.0,10.0);(66.0,1.0);(67.0,1.5);(70.0,1.5);(76.0,1.0);(77.0,30.0);(78.0,4.0);(79.0,5.5);(81.0,1.0);(82.0,3.0);(91.0,23.5);(92.0,2.5);(93.0,5.5);(94.0,1.0);(102.0,1.5);(103.0,24.5);(104.0,10.0);(105.0,5.5);(107.0,3.0);(110.0,2.5);(119.0,1.0);(120.0,1.0);(121.0,11.5);(122.0,3.0);(131.0,21.5);(132.0,4.0);(133.0,14.0);(134.0,2.0);(137.0,7.5);(147.0,1.5);(148.0,1.0);(149.0,39.9);(150.0,3.0);(163.0,3.5);(164.0,99.99);(165.0,11.5);(166.0,1.5)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.128340826);(27.02292522,3.225639131);(41.03857442,1.1082425);(42.01001472,1.085024513);(43.01783932,20.44747284);(77.03857442,1.617030922);(79.05422362,1.757097043);(123.0440518,2.834554431);(124.0518764,1.23932745);(133.0647869,1.494481255);(134.0726115,1.628345286);(135.0440518,1.596717862);(136.0518764,1.334078333);(137.059701,3.224156054);(137.0960853,1.122605657);(138.0675256,1.180597521);(146.0726115,1.494337205);(147.0440518,1.254118221);(148.0518764,1.450665129);(149.059701,6.59185631);(160.0518764,3.038177562);(161.059701,3.141026054);(162.0675256,3.809411446);(163.0753502,11.18553019);(164.0787535,1.27894481);(164.0831748,10.45513015);(165.0865818,1.196999943);(165.0909994,3.016061962);(190.0624397,1.077631739);(191.0702643,3.207304481);(206.0937381,1.779093169)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,0.7603105779);(27.02292522,1.971133509);(41.00219012,0.7613515011);(41.03857442,1.003476459);(42.01001472,0.8211655187);(43.01783932,10.39516816);(77.03857442,1.2963222);(79.05422362,1.456652754);(121.0647869,0.7500112363);(123.0440518,2.217858479);(124.0518764,0.768696906);(133.0647869,1.352068183);(135.0440518,1.059130352);(135.0804361,1.619571887);(137.059701,1.956563009);(146.0726115,1.353072281);(147.0804361,0.9624346097);(148.0518764,1.054978714);(149.059701,4.032740726);(160.0518764,1.755340593);(161.059701,1.559615646);(162.0675256,2.334985603);(163.0753502,2.62511981);(164.0831748,6.122985751);(165.0546151,0.9851017495);(165.0909994,2.15681631);(178.0624397,0.9058931412);(179.0702643,1.213169307);(190.0624397,0.9621733997);(191.0702643,3.387615779);(206.0937381,2.014716121)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(157.0646,2.61);(165.0908,3.5);(189.0908,11.35);(207.1013,82.54)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(157.0647,5.310531053);(165.0909,6.230623062);(189.0909,22.69226923);(207.1014,65.76657666)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(137.0595,0.69);(149.0595,0.65);(157.0647,8.15);(165.0909,9.31);(174.0674,0.83);(189.0909,35.14);(207.1014,45.23)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.049,0.47);(129.0697,1.2);(137.0595,1.76);(149.0595,0.89);(157.0646,10.62);(161.0959,0.78);(163.0752,0.59);(165.0908,11.62);(174.0673,2.42);(189.0908,40.61);(207.1013,29.04)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0489,0.5398380486);(129.0697,2.389283215);(131.049,0.4398680396);(131.0854,0.4198740378);(133.0646,0.8097570729);(137.0595,3.538938319);(149.0595,0.9897030891);(157.0646,11.84644607);(158.0725,0.5598320504);(161.0959,1.089673098);(163.0752,0.5898230531);(165.0909,12.40627812);(174.0674,5.128461462);(189.0908,40.52784165);(207.1014,18.72438269)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0489,0.55);(105.0696,0.44);(124.0517,0.37);(129.0697,5.05);(131.0489,0.6);(131.0853,0.78);(133.0646,1.34);(137.0595,6.23);(147.0802,0.36);(149.0596,0.98);(150.0674,0.57);(157.0646,11.95);(158.0724,1.09);(161.0959,1.4);(163.0752,0.4);(165.0908,11.53);(174.0673,9.27);(189.0908,34.05);(207.1013,13.04)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0489,0.6799320068);(105.0696,1.129887011);(124.0517,0.8099190081);(129.0696,8.03919608);(131.0489,0.8599140086);(131.0854,1.239876012);(133.0645,2.129787021);(137.0595,8.779122088);(146.0723,0.299970003);(147.0803,0.5199480052);(149.0595,0.9799020098);(150.0673,1.329867013);(151.0388,0.2899710029);(157.0646,12.08879112);(158.0724,1.749825017);(161.0959,1.789821018);(163.0752,0.3799620038);(165.0908,9.209079092);(174.0673,13.47865213);(175.0751,0.2499750025);(189.0908,25.17748225);(207.1013,8.789121088)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0489,0.7399260074);(105.0695,1.719828017);(124.0517,1.109889011);(128.0618,0.5599440056);(129.0696,11.34886511);(131.0489,1.119888011);(131.0853,1.689831017);(133.0646,2.879712029);(137.0595,11.23887611);(143.0853,0.1899810019);(146.0724,0.6299370063);(147.0802,0.6599340066);(149.0595,0.8099190081);(150.0673,1.96980302);(151.0387,0.4899510049);(157.0646,11.01889811);(158.0724,2.299770023);(161.0959,1.699830017);(165.0908,6.669333067);(174.0673,17.17828217);(175.0752,0.3299670033);(189.0908,17.50824918);(207.1013,6.139386061)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0489,0.7399260074);(105.0696,2.489751025);(119.0852,0.2099790021);(124.0517,1.939806019);(128.0618,1.099890011);(129.0697,14.07859214);(131.049,1.169883012);(131.0853,1.97980202);(133.0646,3.339666033);(137.0595,13.26867313);(143.0854,0.299970003);(146.0724,0.9699030097);(147.0802,0.6599340066);(149.0595,0.6099390061);(150.0673,2.749725027);(151.0387,0.7599240076);(151.0751,0.3499650035);(157.0646,9.499050095);(158.0724,2.889711029);(159.0437,0.3199680032);(161.0959,1.579842016);(165.0909,4.499550045);(174.0673,18.99810019);(175.0751,0.2899710029);(189.0908,11.13888611);(192.0781,0.199980002);(207.1014,3.869613039)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(83.0488,0.6500650065);(91.0539,0.7600760076);(103.054,0.7100710071);(105.0696,4.02040204);(109.0645,0.3200320032);(119.0853,0.6100610061);(121.0645,0.500050005);(122.0359,0.4400440044);(124.0516,2.920292029);(128.0618,3.190319032);(129.0696,18.33183318);(131.0489,1.900190019);(131.0853,1.850185019);(132.0568,0.3300330033);(133.0646,2.98029803);(137.0595,15.49154915);(145.0645,0.6100610061);(146.0724,1.850185019);(147.0802,0.4700470047);(148.0516,0.2300230023);(149.0595,0.1900190019);(150.0673,3.200320032);(151.0388,1.100110011);(151.0751,0.3600360036);(155.0604,0.2500250025);(157.0646,6.550655066);(158.0724,2.99029903);(159.0439,1.480148015);(161.0959,0.8100810081);(165.0908,1.450145015);(174.0673,17.94179418);(189.0909,3.820382038);(192.078,0.300030003);(207.1014,1.390139014)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0541,0.1699660068);(77.0383,0.1699660068);(79.054,1.109778044);(83.0488,0.49990002);(91.0539,2.169566087);(94.041,0.8198360328);(95.049,0.1899620076);(103.0539,2.159568086);(104.0617,0.7598480304);(105.0696,4.879024195);(107.0488,0.3899220156);(109.0281,0.899820036);(109.0644,0.599880024);(115.0539,0.5698860228);(116.0618,0.3199360128);(117.0696,0.5898820236);(119.0488,0.49990002);(119.0854,0.349930014);(121.0646,0.4299140172);(122.036,2.669466107);(124.0517,3.069386123);(127.0539,0.9298140372);(128.0618,8.608278344);(129.0697,15.40691862);(130.0774,0.4099180164);(131.049,4.859028194);(131.0852,1.00979804);(132.0568,0.9098180364);(133.0646,2.229554089);(135.0438,0.349930014);(137.0595,13.13737253);(145.0646,1.979604079);(146.0724,1.919616077);(149.0595,0.299940012);(150.0674,2.24955009);(151.0388,1.50969806);(151.0751,0.3899220156);(155.0602,1.50969806);(157.0646,2.929414117);(158.0724,2.019596081);(159.0439,2.73945211);(173.0596,0.6898620276);(174.0674,9.388122376);(177.0544,0.7698460308);(189.0909,0.4399120176)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(65.0384,0.2600260026);(77.0383,0.9400940094);(79.0539,2.330233023);(81.0333,0.1700170017);(83.0489,0.2400240024);(91.0539,3.460346035);(94.041,3.090309031);(95.0489,0.6300630063);(103.0539,3.940394039);(104.0618,1.530153015);(105.0445,0.6200620062);(105.0696,4.270427043);(107.0489,0.8300830083);(109.0281,2.260226023);(109.0645,0.500050005);(115.0539,1.500150015);(116.0618,0.5400540054);(117.0696,1.330133013);(119.0489,0.6500650065);(121.0647,0.3500350035);(122.036,4.560456046);(124.0516,2.240224022);(127.054,2.100210021);(128.0618,14.33143314);(129.0697,9.100910091);(130.0776,0.3200320032);(131.0489,8.450845085);(131.0853,0.1500150015);(132.0568,0.8400840084);(133.0646,1.440144014);(135.0438,0.5700570057);(137.0595,7.730773077);(144.0567,0.2700270027);(145.0646,2.510251025);(146.0724,1.190119012);(149.0595,0.4600460046);(150.0674,0.7900790079);(151.0388,1.070107011);(155.0603,2.590259026);(157.0646,1.530153015);(158.0725,0.9400940094);(159.0439,2.500250025);(173.0596,0.8400840084);(174.0674,3.430343034);(177.0545,0.600060006)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(65.0384,1.119776045);(66.0462,1.659668066);(77.0383,2.969406119);(78.0461,0.7698460308);(79.0539,3.299340132);(81.0332,1.329734053);(91.0539,4.529094181);(94.041,7.308538292);(95.0488,1.979604079);(102.0461,0.549890022);(103.0539,7.578484303);(104.0617,1.769646071);(105.0334,0.2199560088);(105.0445,2.469506099);(105.0696,2.419516097);(107.0488,1.24975005);(109.0281,3.169366127);(115.054,2.799440112);(116.0619,0.2699460108);(117.0696,1.769646071);(121.0646,0.349930014);(122.036,4.559088182);(124.0518,0.399920016);(127.054,3.039392122);(128.0619,17.4665067);(129.0697,3.729254149);(131.0489,10.32793441);(133.0646,0.4099180164);(135.0438,0.3399320136);(137.0596,2.619476105);(145.0645,2.469506099);(149.0595,0.1799640072);(155.0602,2.939412118);(157.0646,0.5898820236);(159.0438,0.8898220356);(173.0594,0.2799440112);(206.3978,0.1799640072)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.015,0.1900190019);(51.0228,0.9800980098);(53.0385,0.3500350035);(65.0383,2.95029503);(66.0461,3.580358036);(77.0382,6.04060406);(78.0461,1.940194019);(79.0539,3.060306031);(81.0331,2.900290029);(89.0382,0.1800180018);(91.0539,4.850485049);(94.041,7.200720072);(95.0488,3.930393039);(102.0461,1.830183018);(103.0539,9.360936094);(104.0616,0.9600960096);(105.033,0.2300230023);(105.0444,5.120512051);(105.0695,1.140114011);(107.0488,1.270127013);(108.0202,0.3900390039);(109.0281,2.080208021);(115.0539,4.100410041);(117.0696,1.300130013);(122.036,2.110211021);(126.046,0.1800180018);(127.054,3.180318032);(128.0618,16.71167117);(129.0696,1.00010001);(131.0489,6.570657066);(137.0594,0.2900290029);(145.0645,1.560156016);(155.0602,2.460246025)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,1.47);(51.0227,4.06);(53.0385,1.1);(55.0177,0.38);(63.0227,0.19);(65.0383,5.49);(66.0461,5.11);(77.0382,11.47);(78.0461,3.58);(79.0539,2.19);(81.0332,3.53);(89.0383,0.95);(91.0539,4.79);(94.041,4.38);(95.0488,7.14);(102.0461,4.49);(103.0539,7.47);(105.0444,9.1);(107.049,0.4);(108.0203,0.19);(115.0539,4.43);(126.0461,0.68);(127.054,2.87);(128.0618,11.14);(131.0489,2.18);(145.0648,0.29);(155.06,0.93)
LC-MS/MS	n/a	positive	low	View Spectrum	(137.0596,1.33);(149.0596,1.35);(157.0647,18.74);(165.0909,15.69);(189.0909,62.89)
LC-MS/MS	n/a	positive	low	View Spectrum	(129.0,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(105.1,5.19);(133.0,26.98);(137.0,66.82);(150.1,1.01)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.0,1.9);(81.1,17.33);(91.1,15.24);(94.1,1.18);(107.1,10.55);(109.1,51.19);(122.0,2.61)
LC-MS/MS	n/a	positive	low	View Spectrum	(129.0,6.02);(131.1,4.3);(143.1,0.63);(147.1,1.89);(157.0,20.62);(158.0,4.19);(161.1,7.64);(171.1,0.8);(174.0,53.91)
LC-MS/MS	n/a	positive	low	View Spectrum	(82.0,0.8);(105.1,0.41);(119.1,7.84);(129.0,0.85);(130.1,3.01);(131.0,8.14);(144.1,1.77);(145.1,13.59);(146.1,21.22);(156.1,1.63);(157.1,2.11);(159.0,38.63)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(129.0697,1.89);(157.0646,3.09);(158.0725,0.99);(161.0959,1.48);(174.0674,9.15);(189.0908,83.39)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(129.0697,3.93);(131.0853,1.37);(157.0647,3.79);(158.0725,1.94);(161.0959,2.04);(174.0674,16.28);(189.0909,70.65)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(129.0697,6.69);(131.0853,2.23);(143.0854,0.56);(146.0724,0.74);(157.0646,4.27);(158.0724,3.18);(161.0959,2.49);(174.0673,24.7);(189.0908,55.14)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(128.0619,0.91);(129.0697,9.89);(131.0854,2.96);(143.0854,0.74);(146.0725,1.36);(157.0647,4.35);(158.0725,4.35);(161.0959,2.66);(171.0803,0.58);(174.0674,32.4);(189.0908,39.77)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,0.44);(128.0618,2.75);(129.0696,15.6);(130.0775,0.74);(131.0489,0.91);(131.0853,3.76);(133.101,0.44);(141.0697,0.44);(143.0854,0.83);(145.0646,0.79);(146.0724,3.45);(157.0646,3.51);(158.0724,6.17);(159.0438,1.57);(161.0959,2.06);(171.0803,0.55);(174.0673,40.08);(189.0908,15.93)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0539,1.07);(103.054,0.34);(105.0696,0.83);(115.054,1.01);(116.0618,0.58);(117.0697,0.62);(118.0775,0.57);(119.0489,0.47);(127.0541,0.83);(128.0619,7.23);(129.0697,17.21);(130.0775,1.22);(131.049,5.79);(131.0853,2.75);(133.0647,0.42);(133.101,0.35);(141.0697,0.65);(143.0854,0.42);(144.0568,0.88);(145.0647,2.72);(146.0725,5.26);(155.0603,1.03);(156.0569,0.51);(157.0647,1.85);(158.0725,5.83);(159.0439,4.93);(161.0959,0.85);(173.0596,0.99);(174.0674,30.1);(189.0909,2.66)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(68.9969,0.3);(91.0539,1.72);(103.054,1.68);(104.0618,0.27);(105.0696,1.42);(115.054,2.53);(116.0619,1.42);(117.0697,1.76);(118.0775,0.93);(119.049,0.71);(119.0853,0.23);(121.0646,0.19);(127.0541,1.92);(128.0619,13.3);(129.0697,13.17);(130.0775,1.21);(131.049,14.91);(131.0853,1.3);(132.0567,0.25);(133.0646,0.59);(133.1009,0.16);(141.0698,0.56);(144.0569,1.19);(145.0647,4.58);(146.0725,3.91);(155.0602,2.06);(156.0568,0.5);(157.0647,1.65);(158.0725,3.47);(159.0439,6.27);(161.096,0.2);(173.0596,1.81);(174.0674,13.48);(189.091,0.33)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(68.9968,0.46);(77.0383,0.7);(78.0461,0.32);(79.0539,0.34);(91.0539,2.5);(95.0489,0.51);(102.0461,0.59);(103.0539,6.89);(104.0618,0.41);(105.0332,0.5);(105.0444,0.64);(105.0696,1.89);(115.054,5.63);(116.0618,1.73);(117.0696,3.44);(118.0775,0.65);(119.0489,0.66);(127.0541,3.32);(128.0619,18.69);(129.0697,6.91);(130.0775,0.65);(131.0489,21.47);(133.0646,0.55);(141.0697,0.39);(144.0568,0.73);(145.0646,4.54);(146.0724,1.3);(155.0602,2.89);(156.0568,0.25);(157.0646,1.99);(158.0724,0.94);(159.0439,3.3);(173.0596,1.75);(174.0674,2.47)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,0.34);(65.0383,0.39);(68.9968,0.51);(77.0382,2.84);(78.0461,0.84);(79.0539,0.65);(89.0383,0.28);(91.0539,3.67);(95.0488,2.0);(102.0461,1.96);(103.0539,13.16);(104.0618,0.35);(105.0332,0.7);(105.0444,2.57);(105.0696,1.69);(115.0539,8.72);(116.0618,1.18);(117.0696,3.43);(118.0775,0.23);(119.0489,0.37);(126.0462,0.6);(127.054,4.11);(128.0618,18.77);(129.0696,3.38);(131.0489,16.55);(133.0645,0.21);(139.0541,0.21);(141.0697,0.26);(144.0568,0.34);(145.0646,2.93);(146.0725,0.24);(155.0602,2.98);(157.0646,1.47);(159.0439,0.91);(173.0595,0.86);(174.0674,0.31)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,1.6);(53.0384,0.33);(63.0227,0.44);(65.0383,1.36);(68.9968,0.57);(75.0226,0.44);(76.0304,0.42);(77.0383,9.21);(78.0461,2.18);(79.0539,0.88);(89.0383,1.08);(91.0539,5.7);(95.0488,5.94);(101.0383,0.42);(102.0461,5.13);(103.0539,12.09);(105.0334,0.37);(105.0444,7.96);(105.0696,0.69);(115.054,10.56);(116.0618,0.7);(117.0696,1.58);(119.0489,0.19);(126.0462,1.21);(127.054,4.07);(128.0618,13.62);(129.0445,0.35);(129.0696,0.89);(131.0489,5.5);(139.054,0.31);(144.0567,0.23);(145.0646,1.24);(155.0602,2.28);(157.0647,0.47)
LC-MS/MS	n/a	positive	low	View Spectrum	(129.0697,6.58);(131.0854,4.86);(143.0855,0.74);(147.0803,1.48);(157.0647,16.05);(158.0725,4.25);(161.096,8.54);(171.0804,1.06);(174.0674,56.44)
LC-MS/MS	n/a	positive	low	View Spectrum	(91.1,1.59);(105.1,1.77);(107.1,0.75);(119.1,2.78);(129.1,19.28);(131.1,64.02);(132.0,0.86);(133.1,7.44);(146.1,1.51)
LC-MS/MS	n/a	positive	low	View Spectrum	(91.1,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(131.1,95.91);(132.1,4.09)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.0696,3.16);(124.0517,2.16);(133.0646,8.41);(137.0595,14.89);(150.0674,2.19);(165.0909,69.2)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.0696,5.75);(124.0517,3.85);(133.0646,12.57);(137.0595,20.74);(150.0674,2.51);(165.0908,54.59)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.0696,8.93);(109.0645,0.47);(124.0517,5.62);(133.0646,16.42);(137.0595,25.82);(150.0674,2.62);(164.0832,0.42);(165.0908,39.69)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.0696,12.61);(109.0645,0.71);(124.0517,7.49);(132.0568,0.32);(133.0646,19.29);(137.0595,29.37);(150.0674,2.64);(164.0832,0.33);(165.0701,0.31);(165.0909,26.91)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0539,0.46);(103.0539,0.32);(105.0696,16.8);(109.0645,0.94);(124.0517,9.61);(132.0568,0.46);(133.0646,20.45);(137.0595,31.55);(150.0674,2.49);(165.07,0.4);(165.0909,16.52)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0176,0.35);(79.0539,0.89);(91.0539,0.41);(103.054,0.64);(105.0696,20.49);(109.0282,0.45);(109.0645,1.18);(124.0517,10.91);(132.0568,0.53);(133.0646,19.62);(137.0595,31.77);(150.0674,2.28);(165.07,0.45);(165.0909,10.03)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0176,0.51);(79.0539,1.71);(81.0696,0.32);(91.0539,0.59);(103.054,1.17);(104.0618,0.5);(105.0696,23.58);(107.0488,0.57);(109.0282,0.94);(109.0646,1.35);(122.0361,0.46);(124.0517,11.65);(131.049,0.4);(132.0568,0.59);(133.0647,17.27);(137.0596,30.36);(149.0596,0.35);(150.0675,1.87);(165.0909,5.79)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0176,0.79);(77.0382,0.69);(79.0539,4.49);(81.0696,0.62);(91.0539,1.05);(93.0332,0.45);(94.041,0.51);(95.0488,0.67);(103.054,2.89);(104.0618,0.87);(105.0445,0.61);(105.0696,26.45);(107.0489,1.08);(109.0282,2.92);(109.0645,1.64);(115.054,0.47);(122.036,1.47);(124.0517,11.49);(131.049,0.6);(132.0567,0.56);(133.0646,10.93);(135.0439,0.46);(137.0595,24.96);(149.0596,0.33);(150.0674,1.26);(165.0909,1.76)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0176,0.97);(65.0383,0.68);(77.0383,2.3);(79.0539,9.58);(81.0332,0.64);(81.0696,0.8);(91.0539,1.57);(93.0332,0.81);(94.041,2.16);(95.0488,1.92);(103.0539,6.39);(104.0618,1.24);(105.0444,2.1);(105.0696,21.66);(107.0489,1.78);(109.0281,7.54);(109.0645,1.67);(110.0359,0.24);(111.0438,0.23);(115.054,0.6);(122.036,4.14);(123.0438,0.22);(124.0516,8.09);(131.049,0.9);(132.0567,0.34);(133.0646,3.82);(135.0439,0.83);(137.0595,15.12);(149.0595,0.31);(150.0675,0.58);(165.0698,0.49);(165.0909,0.27)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0228,0.27);(53.0384,0.35);(55.0176,0.94);(65.0383,1.57);(66.0461,0.78);(77.0383,5.09);(78.0461,0.53);(79.0539,12.98);(81.0332,2.57);(81.0696,0.6);(91.0539,1.65);(93.0332,0.69);(94.041,5.22);(95.0488,4.02);(103.054,8.67);(104.0618,1.24);(105.0332,0.2);(105.0445,4.52);(105.0696,12.4);(107.0489,2.03);(109.0281,10.55);(109.0645,1.07);(110.0359,0.26);(111.0438,0.22);(115.054,0.68);(121.0646,0.14);(122.036,5.7);(123.0438,0.3);(124.0517,3.96);(131.049,1.0);(132.0569,0.16);(133.0646,1.1);(135.0439,0.97);(137.0595,6.89);(149.0596,0.16);(150.0675,0.23);(165.0698,0.26)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,1.1);(53.0383,0.88);(55.0176,0.71);(65.0383,2.96);(66.0461,2.74);(67.054,0.15);(77.0383,9.52);(78.0461,1.02);(79.0539,11.96);(81.0332,7.29);(81.0695,0.28);(89.0383,0.2);(91.0539,1.41);(93.0332,0.43);(94.041,8.73);(95.0488,6.48);(102.0462,0.17);(103.0539,8.34);(104.0618,0.76);(105.0333,0.14);(105.0444,7.95);(105.0696,4.33);(107.0488,2.18);(109.0281,9.09);(109.0645,0.4);(110.036,0.33);(115.054,0.74);(122.036,4.2);(123.0438,0.38);(124.0516,1.06);(131.0489,0.86);(133.0647,0.29);(135.0439,0.65);(137.0595,1.81);(165.0698,0.47)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.015,0.22);(51.0227,2.98);(53.0383,1.68);(55.0176,0.69);(55.9342,0.17);(63.0227,0.18);(65.0383,4.61);(66.0461,5.42);(77.0383,13.25);(78.0461,1.48);(79.0539,8.81);(81.0332,11.61);(89.0383,0.45);(91.0539,1.13);(93.0332,0.28);(94.041,8.32);(95.0488,8.3);(102.0461,0.3);(103.0539,6.28);(104.0618,0.41);(105.0444,10.3);(105.0696,1.42);(107.0489,1.86);(109.0281,5.04);(110.036,0.24);(115.054,0.74);(122.036,1.73);(123.0439,0.28);(124.0517,0.22);(131.049,0.61);(135.0439,0.28);(137.0596,0.37);(164.0622,0.15);(165.0699,0.18)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0149,0.84);(51.0217,0.44);(51.0227,8.43);(53.0383,3.33);(55.0176,0.97);(55.9341,0.31);(63.0226,0.72);(65.0383,7.07);(66.0461,6.93);(77.0357,0.19);(77.0382,16.77);(78.0461,1.76);(79.0539,4.58);(81.0331,11.78);(89.0382,0.9);(91.0539,0.86);(93.0332,0.26);(94.041,4.45);(95.0488,9.45);(102.0462,0.39);(103.0539,3.48);(105.0444,12.04);(105.0696,0.29);(107.0488,0.95);(109.0281,1.25);(115.054,0.72);(122.0361,0.25);(131.049,0.34);(163.0541,0.28)
LC-MS/MS	n/a	positive	low	View Spectrum	(105.0696,8.45);(109.0646,0.71);(133.0646,28.21);(137.0595,59.28);(150.0674,3.34)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.1,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(55.0,1.96);(79.1,1.15);(91.1,1.14);(105.0,93.9);(115.1,1.86)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.1,1.85);(79.1,6.79);(81.1,56.18);(91.1,26.66);(94.1,8.52)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(129.0697,15.38);(155.9743,0.82);(157.0647,77.32);(157.0832,5.27);(158.0727,1.21)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(129.0697,26.9);(157.0646,68.38);(157.0833,3.69);(158.0727,1.03)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(128.0618,1.18);(129.0697,38.09);(132.9581,0.63);(157.0647,57.05);(157.0833,2.28);(158.0728,0.78)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(128.0619,2.56);(129.0697,49.95);(132.9581,0.9);(157.0646,44.67);(157.0833,1.11);(158.0728,0.79)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(128.0619,5.02);(129.0697,58.06);(132.9581,0.95);(155.0603,0.7);(157.0646,34.34);(158.0728,0.93)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(127.0541,0.95);(128.0619,8.74);(129.0697,61.31);(132.9581,1.02);(155.0603,1.34);(157.0646,25.67);(158.0728,0.97)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(127.0541,1.58);(128.062,14.45);(129.0697,60.92);(132.9581,0.95);(145.0646,0.66);(155.0603,2.22);(157.0646,19.22)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.9342,0.67);(127.0541,3.46);(128.0619,28.2);(129.0696,49.22);(132.9581,0.76);(145.0646,1.42);(155.0602,4.56);(157.0646,11.7)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.9342,0.87);(72.9368,0.72);(127.0541,7.14);(128.0619,48.94);(129.0696,25.99);(131.0489,0.61);(145.0647,2.47);(155.0602,8.03);(157.0647,5.23)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.9342,1.1);(72.9369,1.01);(103.0539,0.96);(127.0541,10.49);(128.0619,60.94);(129.0696,10.38);(131.0489,0.97);(145.0647,2.78);(155.0602,9.34);(157.0647,2.03)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.9342,0.83);(72.9369,1.34);(77.0383,2.0);(78.0461,0.64);(95.0488,1.31);(102.0461,1.76);(103.0539,1.67);(105.0444,1.77);(126.0463,1.63);(127.0541,11.4);(128.0618,62.51);(129.0695,2.39);(131.0489,0.91);(145.0646,2.34);(155.0602,7.5)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,1.37);(55.9342,1.5);(72.9368,1.32);(75.0226,0.61);(77.0383,4.58);(78.0461,2.42);(95.0488,2.93);(101.0383,0.88);(102.0461,5.99);(103.0539,1.69);(105.0444,3.81);(126.0462,3.0);(127.0541,9.79);(128.0618,52.02);(129.0444,0.83);(131.0489,0.55);(145.0646,1.63);(155.0602,5.08)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0227,3.51);(55.9342,2.19);(63.0227,0.9);(65.0383,0.3);(72.9369,1.12);(74.0148,0.52);(75.0226,2.15);(76.0304,1.58);(77.0383,7.61);(78.0461,6.69);(89.0383,0.8);(90.9474,0.34);(91.0539,0.37);(95.0488,4.39);(101.0383,1.15);(102.0461,14.64);(103.0539,0.89);(105.0444,5.68);(115.054,0.54);(126.0462,4.18);(127.054,8.01);(128.0618,26.8);(129.0445,1.03);(145.0646,1.09);(155.0602,3.52)
LC-MS/MS	n/a	positive	low	View Spectrum	(128.0618,1.15);(129.0697,98.85)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.1232143966);(19.01838972,0.40331157);(27.0234751,0.162377765);(41.03912516,1.601843819);(43.01838972,2.629979512);(51.0234751,0.1039216807);(53.03912516,0.1760316442);(61.0289544,1.53163458);(65.03912516,0.1293899172);(67.05477522,0.1188796606);(99.04460446,0.1279714599);(109.0653399,0.1350508224);(117.0704253,0.1747325784);(121.0653399,0.1191132479);(123.08099,0.0979027958);(133.0653399,0.2700569263);(137.0602545,0.1793931266);(139.0759046,0.0915937965);(147.08099,16.80611314);(149.0602545,1.404979961);(161.0602545,0.2679399868);(163.0759046,0.1759513941);(165.0915547,20.61741338);(167.0708192,0.5147930885);(173.0602545,0.166381046);(175.0759046,0.8893567887);(177.0915547,0.3892695843);(181.0864693,0.8808251403);(189.0915547,1.907448181);(191.0708192,4.484672923);(207.1021193,43.31845609)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.7909406751);(41.03912516,5.417162429);(43.01838972,3.429387389);(51.0234751,0.3159307028);(61.0289544,1.263134281);(65.03912516,0.8349609793);(67.05477522,0.5014062369);(75.0234751,0.2959499626);(91.05477522,0.7937006974);(105.0340398,0.561278024);(117.0704253,1.00607531);(121.0653399,0.9482631309);(125.0602545,0.4421902528);(131.0496898,2.810957878);(133.0653399,1.482854322);(135.08099,1.377537501);(137.0602545,0.4441380325);(139.0759046,0.410546667);(147.08099,21.3962921);(149.0602545,4.444324862);(161.0602545,0.3433243267);(163.0759046,0.3465283858);(165.0915547,24.46394672);(167.0708192,0.5462832446);(173.0602545,0.4437924223);(175.0759046,1.434306673);(177.0915547,0.2822516643);(181.0864693,0.6054736556);(189.0915547,1.829643301);(191.0708192,5.789768571);(207.1021193,14.9476496)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.6570485422);(41.03912516,7.135611722);(43.01838972,8.879862749);(51.0234751,7.066374812);(53.03912516,1.217294249);(61.0289544,1.405389904);(65.03912516,3.777734701);(67.05477522,2.119034945);(75.0234751,2.104388325);(77.03912516,1.981266883);(81.03403978,0.6178405196);(89.03912516,1.696880535);(91.05477522,7.253716332);(93.07042529,1.39035593);(107.0496898,0.5679910418);(117.0704253,7.052291385);(119.0496898,0.8705629858);(121.0653399,1.06714829);(125.0602545,0.6916987568);(131.0496898,1.852077319);(133.0653399,3.97182623);(135.08099,0.9299341523);(137.0602545,0.8234359559);(147.0446045,0.9240442574);(147.08099,12.44065985);(149.0602545,13.9389284);(161.0602545,1.078020527);(163.0759046,0.6909458631);(165.0915547,3.23531846);(173.0602545,0.8461709518);(191.0708192,1.716145424)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.1887627875);(31.01838972,0.201370743);(41.00273965,5.862216664);(43.01838972,0.045584446);(45.03403978,0.1105388742);(55.01838972,0.0928095058);(57.03403978,0.032066347);(59.01330434,11.73198823);(83.01330434,0.0701790568);(85.0289544,0.0327772128);(107.0496898,0.0371592122);(115.0547752,0.0355267411);(121.0653399,0.0450471805);(131.0496898,0.2032856397);(133.0653399,0.2087512132);(137.0602545,0.0671897102);(139.0395191,0.1259452592);(145.0653399,1.28451418);(147.0446045,2.720719111);(149.0602545,0.0296402566);(159.0446045,0.0646890233);(161.0602545,0.2572509594);(163.0759046,25.05827316);(165.0551691,0.0935337445);(173.0602545,0.2592713312);(175.0759046,0.1810847132);(177.0551691,0.0735807043);(179.0708192,0.4949586053);(187.0759046,0.5210139603);(189.0551691,1.200540625);(205.0864693,48.66973081)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.4646109398);(31.01838972,0.1546755786);(41.00273965,5.457482097);(45.03403978,0.1397407865);(59.01330434,14.77932761);(89.03912516,0.7750197513);(91.05477522,0.5787437452);(105.0340398,0.1274205091);(107.0496898,0.50257187);(115.0547752,0.9930690939);(117.0340398,0.1896934255);(119.0496898,1.045948732);(121.0653399,0.8269745043);(131.0496898,1.723366272);(133.0653399,1.395889834);(135.0446045,0.2710432036);(137.0602545,0.3995100249);(145.0289544,0.2559733133);(145.0653399,5.541274467);(147.0446045,13.40580589);(149.0602545,0.4245485282);(159.0446045,0.1929820031);(161.0602545,0.6640286959);(163.0759046,22.96531951);(173.0602545,0.8501818199);(175.0759046,0.7126752077);(177.0551691,0.4678347015);(179.0708192,0.7377775158);(187.0759046,0.5525683177);(189.0551691,5.723428541);(205.0864693,17.68051352)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,14.2595533);(43.01838972,0.3428477222);(55.01838972,2.555845929);(59.01330434,22.92247567);(65.03912516,0.6059681032);(75.0234751,0.4169764059);(77.03912516,0.5517571592);(89.03912516,2.024089632);(91.05477522,2.313602455);(103.0183897,0.5606582939);(105.0340398,1.720197968);(107.0496898,0.9694307412);(115.0547752,1.036426397);(117.0340398,1.008228391);(119.0496898,1.539998035);(121.0653399,1.275855872);(123.0446045,0.3318360449);(129.0340398,1.157986889);(131.0496898,5.353124088);(133.0289544,0.3866459839);(133.0653399,3.148522177);(135.0446045,0.4114705846);(145.0289544,1.096020199);(145.0653399,1.259272877);(147.0446045,24.32807949);(149.023869,0.3592033901);(159.0446045,0.6491177414);(161.0602545,1.787504239);(163.0759046,3.8279143);(187.0759046,0.7695490703);(189.0551691,1.029840852)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385,15.71);(147.04515,10.9);(147.04515,10.9);(147.04515,10.9);(163.07645,21.43);(163.07645,21.43);(163.07645,21.43);(163.07645,21.43);(163.07645,21.43);(205.08702,100.0);(205.08702,100.0);(205.08702,100.0);(205.08702,100.0);(205.08702,100.0);(205.08702,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,100.0);(117.07097,7.77);(131.05024,6.29);(131.05024,6.29);(137.0608,7.53);(145.06589,27.62);(145.06589,27.62);(145.06589,27.62);(145.06589,27.62);(145.06589,27.62);(147.04515,17.99);(147.04515,17.99);(147.04515,17.99);(171.04515,7.24);(171.04515,7.24);(171.04515,7.24);(175.07645,11.1);(175.07645,11.1);(189.05572,8.58);(189.05572,8.58);(189.05572,8.58);(189.05572,8.58);(189.05572,8.58);(189.05572,8.58);(205.08702,9.7);(205.08702,9.7);(205.08702,9.7);(205.08702,9.7);(205.08702,9.7);(205.08702,9.7)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,49.88);(43.01894,8.9);(59.01385,100.0);(63.02402,13.09);(65.03967,19.04);(65.03967,19.04);(67.05532,12.82);(89.03967,9.85);(89.03967,9.85);(97.0295,77.83);(97.0295,77.83);(97.0295,77.83);(115.01894,6.92);(139.04007,8.59);(145.0295,6.05);(145.0295,6.05);(147.04515,12.87);(147.04515,12.87);(147.04515,12.87);(175.07645,7.68);(175.07645,7.68)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(123.04406,16.59);(123.04406,16.59);(133.06479,15.36);(133.06479,15.36);(137.05971,39.98);(137.05971,39.98);(147.08044,9.77);(147.08044,9.77);(147.08044,9.77);(147.08044,9.77);(165.09101,32.86);(165.09101,32.86);(165.09101,32.86);(165.09101,32.86);(165.09101,32.86);(165.09101,32.86);(165.09101,32.86);(179.07027,57.53);(179.07027,57.53);(179.07027,57.53);(179.07027,57.53);(181.08592,12.33);(181.08592,12.33);(181.08592,12.33);(189.09101,7.94);(189.09101,7.94);(189.09101,7.94);(189.09101,7.94);(189.09101,7.94);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(91.05423,4.87);(91.05423,4.87);(123.04406,12.08);(123.04406,12.08);(125.05971,13.64);(125.05971,13.64);(131.04914,4.93);(131.04914,4.93);(131.04914,4.93);(131.04914,4.93);(133.06479,100.0);(133.06479,100.0);(135.04406,10.32);(137.05971,43.26);(137.05971,43.26);(149.05971,8.76);(149.05971,8.76);(149.05971,8.76);(149.05971,8.76);(149.05971,8.76);(165.09101,36.11);(165.09101,36.11);(165.09101,36.11);(165.09101,36.11);(165.09101,36.11);(165.09101,36.11);(165.09101,36.11);(179.07027,7.93);(179.07027,7.93);(179.07027,7.93);(179.07027,7.93);(189.09101,12.88);(189.09101,12.88);(189.09101,12.88);(189.09101,12.88);(189.09101,12.88);(207.10157,16.95);(207.10157,16.95);(207.10157,16.95);(207.10157,16.95);(207.10157,16.95);(207.10157,16.95);(207.10157,16.95)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,10.64);(43.01784,77.88);(51.02293,33.43);(65.03858,27.11);(65.03858,27.11);(67.05423,17.05);(75.02293,24.94);(75.02293,24.94);(77.03858,70.98);(77.03858,70.98);(79.05423,46.58);(79.05423,46.58);(79.05423,46.58);(89.03858,39.25);(89.03858,39.25);(91.05423,100.0);(91.05423,100.0);(93.06988,18.59);(97.02841,10.13);(99.04406,10.28);(99.04406,10.28);(103.05423,15.36);(115.05423,28.07);(117.03349,9.59);(117.06988,37.47);(119.04914,10.13);(119.04914,10.13);(121.06479,25.13);(121.06479,25.13);(121.06479,25.13);(131.04914,25.12);(131.04914,25.12);(131.04914,25.12);(131.04914,25.12);(133.06479,28.91);(133.06479,28.91);(135.04406,14.58);(137.05971,48.26);(137.05971,48.26);(145.06479,15.51);(145.06479,15.51);(145.06479,15.51);(145.06479,15.51);(145.06479,15.51);(145.06479,15.51);(149.05971,34.18);(149.05971,34.18);(149.05971,34.18);(149.05971,34.18);(149.05971,34.18);(163.07536,28.58);(163.07536,28.58);(163.07536,28.58);(163.07536,28.58);(163.07536,28.58);(163.07536,28.58);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(191.07027,11.53);(205.08592,13.31);(205.08592,13.31);(205.08592,13.31)

Food Sources

No food source information available

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 Acetyl eugenol