Phenethylamine
precursor
Showing entry for Phenethylamine
Identification
- PhytoHub ID
- PHUB000780
- Name
- Phenethylamine
- Systematic Name
- Not Available
- Synonyms
- 1-Amino-2-phenylethane
- Aminoethylbenzene (beta-)
- Benzeneethanamine
- PEA
- CAS Number
- Not Available
- Average Mass
- 121.183
- Monoisotopic Mass
- 121.089149358
- Chemical Formula
- C8H11N
- IUPAC Name
- 2-phenylethan-1-amine
- InChI Key
- BHHGXPLMPWCGHP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
- SMILES
NCCC1=CC=CC=C1
- Structure
Structure for Phenethylamine
Calculated Properties
- Solubility (ALOGPS)
- 2.19e+00 g/l
- LogS (ALOGPS)
- -1.74
- LogP (ALOGPS)
- 1.41
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 26.02
- Refractivity
- 39.28639999999999
- Polarizability
- 14.346174019011707
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.791742642861854
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 18397
- PubChem
- 1001
- Chemistry Dashboard
- DTXSID5058773
- KNApSAcK
- C00001426
- MetaboLights
- MTBLC18397
- FooDB (Compounds)
- FDB010580
- PeakForestCompound
- 000605
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenethylamines
- Direct Parent Name
- Phenethylamines
- Alternative Parent Names
- ["2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["Biogenic amines", "alkaloid", "aralkylamine", "phenylethylamine"]
- Substituent Names
- ["2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Phenethylamine", "Primary aliphatic amine", "Primary amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (72.0,0.022);(77.0,0.124);(78.0,0.042);(79.0,0.1);(86.0,0.05);(89.0,0.012);(91.0,0.252);(92.0,0.008);(100.0,0.048);(101.0,0.015);(102.0,1.0);(103.0,0.163);(104.0,0.145);(105.0,0.192);(116.0,0.01);(121.0,0.014);(161.0,0.004);(178.0,0.095);(179.0,0.002) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.031);(71.0,0.021);(72.0,0.042);(76.0,0.005);(77.0,0.045);(78.0,0.015);(79.0,0.027);(80.0,0.002);(81.0,0.003);(82.0,0.001);(83.0,0.006);(84.0,0.01);(85.0,0.021);(86.0,0.725);(87.0,0.068);(88.0,0.028);(89.0,0.018);(90.0,0.008);(91.0,0.338);(92.0,0.026);(93.0,0.006);(94.0,0.001);(95.0,0.003);(97.0,0.001);(98.0,0.002);(99.0,0.013);(100.0,0.371);(101.0,0.055);(102.0,0.039);(103.0,0.026);(104.0,0.009);(105.0,0.036);(106.0,0.004);(107.0,0.01);(108.0,0.001);(109.0,0.001);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.013);(114.0,0.013);(115.0,0.014);(116.0,0.042);(117.0,0.073);(118.0,0.022);(119.0,0.014);(120.0,0.003);(121.0,0.045);(122.0,0.006);(123.0,0.002);(126.0,0.0);(127.0,0.0);(128.0,0.001);(129.0,0.01);(130.0,0.084);(131.0,0.048);(132.0,0.013);(133.0,0.015);(134.0,0.003);(135.0,0.014);(136.0,0.002);(137.0,0.001);(139.0,0.0);(141.0,0.001);(142.0,0.001);(143.0,0.004);(144.0,0.025);(145.0,0.014);(146.0,0.011);(150.0,0.003);(151.0,0.001);(156.0,0.001);(157.0,0.003);(158.0,0.018);(159.0,0.006);(160.0,0.024);(161.0,0.006);(162.0,0.04);(163.0,0.007);(164.0,0.002);(165.0,0.0);(172.0,0.01);(173.0,0.003);(174.0,1.0);(175.0,0.194);(176.0,0.179);(177.0,0.027);(178.0,0.008);(179.0,0.001);(180.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.004);(191.0,0.002);(192.0,0.002);(193.0,0.001);(202.0,0.0);(203.0,0.001);(204.0,0.0);(205.0,0.005);(206.0,0.002);(216.0,0.0);(218.0,0.001);(231.0,0.003);(232.0,0.001);(234.0,0.004);(235.0,0.001);(248.0,0.001);(250.0,0.075);(251.0,0.019);(252.0,0.007);(253.0,0.001);(263.0,0.0);(264.0,0.001) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (30.0,99.99);(39.0,3.26);(51.0,2.65);(65.0,4.4);(91.0,9.83);(92.0,4.32);(121.0,4.07) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (28.0,3.39);(30.0,99.99);(31.0,1.69);(39.0,3.81);(50.0,1.27);(51.0,2.33);(63.0,2.12);(65.0,4.87);(77.0,1.91);(89.0,1.27);(91.0,10.8);(92.0,4.24);(103.0,1.48);(121.0,5.3) | |
| GC-MS | CI-B | positive | Not Available | View Spectrum | (74.0,1.05);(75.0,1.91);(76.0,1.29);(77.0,10.4);(78.0,1.76);(79.0,2.13);(89.0,14.28);(90.0,3.54);(91.0,68.58);(92.0,21.0);(93.0,3.82);(102.0,2.08);(103.0,12.38);(104.0,3.29);(105.0,99.99);(106.0,9.37);(117.0,3.81);(118.0,5.94);(119.0,3.72);(120.0,29.48);(121.0,38.94);(122.0,22.83);(123.0,1.36) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (28.0,1.84);(30.0,99.99);(31.0,1.55);(39.0,3.26);(41.0,0.91);(50.0,1.05);(51.0,2.65);(63.0,1.56);(65.0,4.4);(77.0,1.64);(91.0,9.83);(92.0,4.32);(103.0,1.13);(121.0,4.07);(122.0,0.85) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,9.26);(26.0,1.78);(27.0,8.76);(28.0,5.08);(29.0,5.8);(30.0,99.99);(31.0,2.13);(38.0,1.61);(39.0,7.69);(40.0,1.75);(41.0,23.98);(42.0,14.74);(43.0,8.48);(44.0,7.99);(45.0,9.12);(50.0,2.35);(51.0,3.19);(52.0,1.31);(53.0,1.05);(54.0,1.13);(55.0,1.03);(56.0,4.41);(57.0,1.45);(58.0,91.36);(59.0,4.19);(63.0,2.26);(65.0,4.83);(66.0,1.67);(70.0,1.21);(73.0,2.37);(74.0,12.39);(76.0,1.2);(77.0,2.06);(86.0,3.21);(91.0,6.52);(92.0,2.39);(94.0,3.07);(105.0,1.07);(106.0,1.12);(107.0,1.01);(121.0,2.14) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (72.0,0.022);(77.0,0.124);(78.0,0.042);(79.0,0.1);(86.0,0.05);(89.0,0.012);(91.0,0.252);(92.0,0.008);(100.0,0.048);(101.0,0.015);(102.0,1.0);(103.0,0.163);(104.0,0.145);(105.0,0.192);(116.0,0.01);(121.0,0.014);(161.0,0.004);(178.0,0.095);(179.0,0.002) | |
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.031);(71.0,0.021);(72.0,0.042);(76.0,0.005);(77.0,0.045);(78.0,0.015);(79.0,0.027);(80.0,0.002);(81.0,0.003);(82.0,0.001);(83.0,0.006);(84.0,0.01);(85.0,0.021);(86.0,0.725);(87.0,0.068);(88.0,0.028);(89.0,0.018);(90.0,0.008);(91.0,0.338);(92.0,0.026);(93.0,0.006);(94.0,0.001);(95.0,0.003);(97.0,0.001);(98.0,0.002);(99.0,0.013);(100.0,0.371);(101.0,0.055);(102.0,0.039);(103.0,0.026);(104.0,0.009);(105.0,0.036);(106.0,0.004);(107.0,0.01);(108.0,0.001);(109.0,0.001);(110.0,0.001);(111.0,0.001);(112.0,0.001);(113.0,0.013);(114.0,0.013);(115.0,0.014);(116.0,0.042);(117.0,0.073);(118.0,0.022);(119.0,0.014);(120.0,0.003);(121.0,0.045);(122.0,0.006);(123.0,0.002);(126.0,0.0);(127.0,0.0);(128.0,0.001);(129.0,0.01);(130.0,0.084);(131.0,0.048);(132.0,0.013);(133.0,0.015);(134.0,0.003);(135.0,0.014);(136.0,0.002);(137.0,0.001);(139.0,0.0);(141.0,0.001);(142.0,0.001);(143.0,0.004);(144.0,0.025);(145.0,0.014);(146.0,0.011);(150.0,0.003);(151.0,0.001);(156.0,0.001);(157.0,0.003);(158.0,0.018);(159.0,0.006);(160.0,0.024);(161.0,0.006);(162.0,0.04);(163.0,0.007);(164.0,0.002);(165.0,0.0);(172.0,0.01);(173.0,0.003);(174.0,1.0);(175.0,0.194);(176.0,0.179);(177.0,0.027);(178.0,0.008);(179.0,0.001);(180.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.004);(191.0,0.002);(192.0,0.002);(193.0,0.001);(202.0,0.0);(203.0,0.001);(204.0,0.0);(205.0,0.005);(206.0,0.002);(216.0,0.0);(218.0,0.001);(231.0,0.003);(232.0,0.001);(234.0,0.004);(235.0,0.001);(248.0,0.001);(250.0,0.075);(251.0,0.019);(252.0,0.007);(253.0,0.001);(263.0,0.0);(264.0,0.001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,2.102102);(86.0,87.187187);(87.0,8.508509);(88.0,3.403403);(89.0,2.402402);(90.0,0.900901);(91.0,39.039039);(92.0,3.303303);(93.0,0.600601);(95.0,0.3003);(97.0,0.1001);(98.0,0.1001);(99.0,1.201201);(100.0,40.940941);(101.0,6.906907);(102.0,7.107107);(103.0,3.503504);(104.0,2.002002);(105.0,4.504505);(106.0,0.4004);(107.0,0.900901);(108.0,0.1001);(109.0,0.1001);(113.0,1.301301);(114.0,1.201201);(115.0,1.401401);(116.0,4.104104);(117.0,6.506507);(118.0,2.102102);(119.0,1.301301);(120.0,0.2002);(121.0,4.404404);(122.0,0.500501);(123.0,0.1001);(128.0,0.1001);(129.0,0.3003);(130.0,10.21021);(131.0,4.704705);(132.0,1.401401);(133.0,1.001001);(134.0,0.2002);(135.0,1.201201);(136.0,0.1001);(143.0,0.2002);(144.0,2.502503);(145.0,1.201201);(146.0,1.701702);(147.0,0.500501);(148.0,0.4004);(149.0,2.002002);(150.0,0.2002);(158.0,1.901902);(159.0,0.500501);(160.0,2.502503);(161.0,0.500501);(162.0,4.604605);(163.0,0.700701);(164.0,0.1001);(172.0,1.101101);(173.0,0.3003);(174.0,100.0);(175.0,18.418418);(176.0,17.417417);(177.0,2.602603);(178.0,0.800801);(190.0,0.4004);(191.0,0.1001);(192.0,0.1001);(234.0,0.1001);(250.0,5.405405);(251.0,1.301301);(252.0,0.4004);(264.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.099315145);(26.00252462,0.8710572993);(27.02292522,1.130022953);(28.01817382,5.788734745);(29.02599842,0.8328326833);(30.03382302,29.17930858);(39.02292522,1.528516629);(44.04947222,1.154603315);(49.00727602,1.498068338);(51.02292522,1.143053053);(63.02292522,2.589698439);(65.03857442,1.962365303);(78.04639902,2.591429529);(79.04164762,0.9285530545);(79.05422362,0.9437751849);(80.04947222,1.798364473);(82.06512142,1.511139456);(90.04639902,2.745024333);(91.05422362,15.57903996);(92.04947222,0.9463518174);(92.05761766,1.23709377);(92.06204822,2.613324627);(93.05729682,0.8517382254);(93.06987282,2.24636903);(95.08552202,0.8052819567);(104.0620482,1.543633953);(105.0572968,1.090422629);(105.0698728,3.521962344);(106.0651214,2.235697497);(120.0807706,1.838882478);(121.0885952,6.194339206) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,0.6666936979);(28.01817382,2.801583928);(29.02599842,0.6730601786);(30.03382302,33.44245338);(44.04947222,0.7442700135);(63.02292522,0.8697566885);(65.03857442,0.6649479827);(78.04639902,1.670464016);(79.04164762,0.598555526);(79.05422362,0.6083678789);(80.04947222,1.466716486);(82.06512142,0.9740971372);(90.04639902,2.127208862);(91.05422362,15.04044861);(92.04947222,0.6100288046);(92.05761766,1.194325538);(92.06204822,2.058647184);(93.06987282,1.777347923);(104.0620482,0.9950434477);(105.0572968,0.7028984366);(105.0698728,2.270295718);(106.0651214,1.441155231);(119.072946,0.6300564713);(120.0807706,2.520454573);(121.0885952,3.463209103) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (105.0714,4.5053);(122.0965,100.0);(123.0998,10.20318) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (64.2,0.017712);(68.7,0.014987);(77.1,0.029974);(78.8,0.074935);(80.8,0.182569);(87.0,0.019074);(102.8,0.182569);(105.0,100.0);(106.7,0.00545);(122.2,81.120482);(140.2,0.047686);(162.9,0.004087) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (45.2,0.002009);(63.2,0.003013);(68.8,0.034149);(77.0,1.112852);(79.0,3.674019);(81.0,0.031136);(90.8,0.008035);(93.3,0.020088);(94.3,0.009039);(95.1,0.136596);(102.9,3.948214);(105.1,100.0);(106.9,0.028123);(122.3,0.578522) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (50.9,0.126418);(53.0,0.031604);(64.9,0.101837);(69.4,0.02107);(70.8,0.017558);(77.0,61.762124);(78.1,0.073744);(79.1,64.659199);(81.2,0.02107);(85.5,0.007023);(90.7,0.066721);(93.0,0.045651);(94.0,0.038628);(95.0,5.018085);(96.8,0.02107);(98.7,0.02107);(99.8,0.017558);(102.1,0.435439);(102.9,53.934754);(104.4,0.769042);(105.1,100.0);(105.6,0.98325);(107.1,0.091302);(121.4,0.031604);(122.2,0.024581);(127.4,0.024581);(141.1,0.014046) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (27.2,0.046888);(44.2,0.039073);(50.9,3.586918);(53.2,0.113312);(54.9,0.015629);(62.8,0.023444);(65.2,0.449342);(66.1,0.144571);(67.0,0.039073);(71.4,0.027351);(75.0,0.066424);(75.5,0.019537);(77.0,100.0);(77.8,0.375103);(79.0,31.67663);(83.1,0.011722);(85.2,0.035166);(89.2,0.027351);(91.1,0.054702);(95.2,6.044622);(97.0,0.023444);(99.0,0.019537);(101.0,0.042981);(102.0,0.847888);(102.9,20.423553);(104.1,0.269605);(105.1,8.779744);(106.0,0.019537) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (26.6,0.058628);(39.1,0.166113);(50.0,0.136799);(51.1,17.588431);(53.1,0.498339);(65.2,0.830565);(66.1,0.234512);(67.0,0.048857);(69.1,0.048857);(73.9,0.097714);(74.8,0.21497);(76.1,0.087942);(77.1,100.0);(77.9,1.172562);(79.1,11.28591);(89.1,0.107485);(90.1,0.048857);(91.2,0.068399);(95.0,4.191909);(96.3,0.029314);(102.4,0.625366);(102.9,5.247215);(105.0,1.055306) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (36.0,0.10838);(43.6,0.004014);(50.1,1.345723);(54.0,0.035123);(61.1,0.008028);(62.1,0.007025);(63.3,0.009032);(68.2,0.089313);(69.1,0.066232);(72.9,0.014049);(75.8,0.023081);(76.8,0.01706);(77.1,0.014049);(79.2,0.061215);(87.0,0.091321);(88.9,0.018063);(90.3,0.059208);(102.8,0.208733);(104.4,0.753645);(105.1,100.0);(105.6,1.653805);(106.9,0.008028);(122.2,74.173348);(130.5,0.011039);(138.7,0.003011);(140.1,0.025088);(141.6,0.003011);(169.3,0.010035);(171.3,0.02007);(201.2,0.005018);(211.1,0.002007) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.4,0.005555);(42.8,0.002777);(44.7,0.010184);(50.2,0.012035);(58.8,0.010184);(69.2,0.065732);(70.7,0.001852);(72.9,0.008332);(76.9,1.197067);(79.0,3.905049);(79.8,0.002777);(87.2,0.01111);(87.4,0.006481);(89.8,0.005555);(91.3,0.003703);(93.1,0.024071);(95.2,0.123132);(103.0,4.237414);(104.4,0.392542);(105.1,100.0);(105.6,1.349825);(106.4,0.003703);(106.8,0.043513);(112.9,0.003703);(122.2,0.518451);(135.3,0.002777);(198.6,0.002777) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (41.7,0.018159);(43.6,0.014527);(51.0,0.174324);(65.2,0.098057);(67.2,0.043581);(68.7,0.036317);(71.4,0.029054);(77.1,67.593971);(78.0,0.094425);(79.1,65.066279);(80.0,0.039949);(81.9,0.014527);(90.8,0.06174);(93.3,0.054476);(95.1,3.522789);(97.2,0.043581);(101.8,0.170692);(102.9,52.40966);(104.4,0.759034);(105.2,100.0);(105.6,1.561649);(107.2,0.134374);(109.2,0.007263);(111.2,0.036317);(112.5,0.010895);(119.0,0.010895);(120.8,0.047213);(122.0,0.058108);(127.4,0.02179);(142.3,0.018159) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (27.0,0.059938);(37.3,0.019979);(38.8,0.015983);(51.0,3.456405);(53.1,0.151842);(62.8,0.011988);(65.1,0.351634);(66.0,0.091904);(67.1,0.039958);(69.4,0.019979);(74.8,0.043954);(77.0,100.0);(78.0,0.311676);(79.1,30.955806);(82.8,0.011988);(84.9,0.039958);(87.7,0.007992);(90.3,0.031967);(93.0,0.011988);(93.6,0.035963);(95.0,3.90394);(96.9,0.051946);(98.9,0.019979);(101.2,0.04795);(102.1,0.543435);(102.9,19.407816);(104.3,0.255734);(105.1,8.243427);(105.6,0.147846);(111.6,0.015983);(113.3,0.023975);(141.9,0.011988);(531.0,0.027971) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (27.4,0.048996);(36.1,0.151886);(38.9,0.063694);(50.0,1.533562);(51.0,6.937776);(52.1,0.088192);(52.7,0.161685);(62.9,0.083293);(65.1,0.313572);(68.4,0.053895);(74.5,0.039196);(74.9,0.102891);(76.6,1.920627);(77.1,36.085252);(77.9,0.387065);(79.1,4.277315);(87.3,0.034297);(90.2,0.088192);(93.3,0.029397);(95.1,1.063204);(101.9,0.279275);(102.9,1.920627);(104.9,100.0);(105.6,1.577658);(122.2,77.074963) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,28.674523) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (105.0697,100.0);(122.0964,2.947179) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (105.0697,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (105.0697,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (79.0543,0.273692);(103.0544,0.223197);(105.0698,100.0);(122.0964,20.052859) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (79.0542,0.457996);(103.0544,0.284512);(105.0698,100.0);(122.0964,4.43451) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (77.0387,0.109827);(79.0542,1.338955);(103.0543,1.002171);(105.0698,100.0);(122.0964,0.70285) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (77.0386,1.038441);(79.0542,5.618058);(95.0492,0.501139);(103.0543,4.39601);(105.0698,100.0);(122.0965,0.120428) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (77.0386,5.009072);(79.0542,15.868813);(95.0491,2.554448);(103.0543,12.492058);(105.0697,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (77.0386,15.0355);(79.0542,33.123466);(81.0335,0.11764);(95.0491,8.179969);(103.0543,27.372559);(104.0621,0.130758);(105.0447,6.033862);(105.0698,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (77.0386,39.168524);(79.0542,59.059989);(81.0335,0.379625);(94.0413,0.252473);(95.0491,21.946213);(103.0543,51.967407);(104.062,0.393729);(105.0447,17.568935);(105.0698,100.0) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0385,0.520655);(77.0385,100.0);(78.0464,0.351706);(79.0542,71.946267);(81.0335,1.337249);(94.0413,0.476646);(95.0491,58.560009);(102.0464,1.459064);(103.0542,64.165762);(104.0619,0.506818);(105.0447,51.410229);(105.0698,41.68616);(111.0809,0.222484) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (65.0385,0.534226);(77.0385,100.0);(78.0464,1.68063);(79.0542,34.022247);(81.0335,0.775851);(94.0413,0.626411);(95.0491,54.51526);(102.0464,1.323637);(103.0542,28.415769);(104.0619,0.403912);(105.0447,49.979131);(105.0698,7.555588) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,21.582894) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0699,100.0);(122.0964,9.589308) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,5.105462) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (79.0543,2.565407);(103.0542,2.48048);(105.0698,100.0);(122.0965,1.864313) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (79.0542,8.585951);(103.0542,5.802847);(105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (77.0386,5.428855);(79.0542,22.284542);(103.0542,15.655634);(105.0447,6.893094);(105.0698,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (77.0386,20.12301);(79.0542,58.821567);(95.0491,20.943362);(103.0542,52.318629);(105.0447,10.763809);(105.0699,100.0) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (77.0386,73.158461);(79.0542,81.156387);(95.0491,100.0);(103.0542,47.830094);(105.0447,37.049697);(105.0699,44.398571) | |
| LC-MS/MS | APCI-ITFT | positive | Not Available | View Spectrum | (77.0386,100.0);(79.0542,48.241342);(95.0491,88.221501);(105.0447,57.608826) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (51.023895,0.125151);(70.06572,0.66331);(71.431892,0.73378);(77.201599,0.070605);(79.054817,0.366535);(80.050056,0.311754);(81.045158,0.112429);(84.081314,0.101756);(90.262413,0.071088);(91.466995,0.064986);(91.586594,1.1861);(92.088478,0.087519);(93.057732,0.472305);(94.065353,0.113074);(95.04953,0.083827);(98.992401,0.339556);(103.054482,0.45924);(105.033424,0.109109);(105.070145,100.0);(105.105499,0.119166);(106.073318,1.305114);(107.073074,0.426997);(113.107422,0.845984);(117.002708,0.081924);(120.838577,0.083431);(122.055855,0.151669);(122.060028,3.269417);(122.07122,7.139944);(122.081161,0.30077);(122.096367,17.15068);(123.055153,0.766745);(123.091606,0.364261);(123.11673,0.14226) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.03534,1.44);(50.01487,1.55);(51.02332,17.54);(77.04239,61.72);(79.05583,40.78);(102.04413,1.57);(103.05457,69.23);(105.07026,100.0);(118.06333,1.75) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0714,4.51);(122.0965,100.0);(123.0998,10.2) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0689,4.57);(122.0948,100.0);(123.0979,9.33) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0691,31.58);(122.0949,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.58659,1.19);(105.07014,100.0);(106.07332,1.31);(122.09637,17.15) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0697,100.0);(122.0964,2.95) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,28.67) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (79.0542,1.34);(103.0543,1.0);(105.0698,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,4.43) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0697,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0386,1.04);(79.0542,5.62);(103.0543,4.4);(105.0698,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0698,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0698,100.0);(122.0964,20.05) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0385,100.0);(79.0542,71.95);(81.0335,1.34);(95.0491,58.56);(102.0464,1.46);(103.0542,64.17);(105.0447,51.41);(105.0698,41.69) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0385,100.0);(78.0464,1.68);(79.0542,34.02);(95.0491,54.52);(102.0464,1.32);(103.0542,28.42);(105.0447,49.98);(105.0698,7.56) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0386,39.17);(79.0542,59.06);(95.0491,21.95);(103.0543,51.97);(105.0447,17.57);(105.0698,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0386,15.04);(79.0542,33.12);(95.0491,8.18);(103.0543,27.37);(105.0447,6.03);(105.0698,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0386,5.01);(79.0542,15.87);(95.0491,2.55);(103.0543,12.49);(105.0697,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (18.03437413,0.1309969103);(27.0234751,0.0960169129);(30.03437413,0.0664866183);(41.03912516,0.1316278859);(42.03437413,0.1106189906);(44.05002419,0.6252743704);(51.0234751,0.1271565993);(52.01872406,0.0253785716);(53.03912516,0.1155394128);(54.03437413,0.0311480365);(55.05477522,0.0315232407);(56.05002419,0.0675376817);(58.06567426,0.0862496565);(65.03912516,0.1012926732);(66.03437413,0.0691430461);(67.05477522,0.0937508107);(68.05002419,0.0862274157);(70.06567426,0.0698093431);(79.05477522,0.6444866028);(80.05002419,0.0330395456);(81.07042529,0.0467559989);(82.06567426,0.1064974439);(89.03912516,0.0603899477);(92.05002419,0.0671730616);(93.07042529,0.3764659102);(94.06567426,0.0950880783);(95.08607535,0.032067309);(96.08132432,0.0974435739);(105.0704253,44.13957836);(106.0656743,0.2551739449);(122.0969744,51.98006205) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.3425681622);(28.01872406,0.1554155648);(30.03437413,1.629964301);(41.03912516,0.296001796);(42.03437413,0.1954389965);(44.05002419,1.837543749);(51.0234751,0.413854818);(52.01872406,0.2519164561);(53.03912516,0.2776966592);(54.03437413,0.1694898849);(56.05002419,0.195185045);(58.06567426,0.2087952017);(65.03912516,0.3610800045);(67.05477522,0.2896872143);(68.05002419,0.1696581228);(75.0234751,0.3921004534);(77.03912516,0.6598689407);(78.03437413,0.126988421);(79.05477522,2.335268789);(80.05002419,0.15141178);(81.07042529,0.3069910356);(82.06567426,0.2173659401);(89.03912516,0.2873652443);(92.05002419,0.2413399458);(93.07042529,1.365576404);(94.06567426,0.6170422832);(95.08607535,0.6141325303);(96.08132432,0.4096259278);(105.0704253,58.88315245);(106.0656743,0.6911659522);(122.0969744,25.90630792) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,3.006676958);(30.03437413,0.4255623655);(41.03912516,1.866768451);(42.03437413,2.131046552);(44.05002419,2.495292408);(51.0234751,6.228223929);(52.01872406,0.6399915334);(53.03912516,3.33639663);(54.03437413,0.9800714206);(55.05477522,1.283976898);(56.05002419,1.042761261);(57.07042529,0.379166661);(65.03912516,3.572461986);(66.03437413,2.219288388);(67.05477522,0.5433640003);(68.05002419,0.4099130781);(75.0234751,1.203290039);(77.03912516,4.600354281);(79.05477522,13.94743716);(80.05002419,0.4113773155);(81.07042529,1.699638234);(82.06567426,0.44136136);(89.03912516,4.537368935);(92.05002419,0.6190078625);(93.07042529,1.741864216);(94.06567426,0.7160655353);(95.08607535,0.4335451431);(96.08132432,0.6279189622);(105.0704253,35.96754318);(106.0656743,1.251506525);(122.0969744,1.240758731) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,1.511145198);(26.003074,0.0296597172);(28.01872406,0.0969396172);(39.0234751,0.013911113);(41.03912516,0.0040997129);(42.03437413,0.0241226343);(49.00782503,0.0091563909);(50.003074,0.0036309223);(51.0234751,0.0641007372);(52.01872406,0.0048134679);(53.03912516,0.0152614467);(54.03437413,0.0333698408);(56.05002419,0.0209743133);(63.0234751,0.0333839604);(65.03912516,0.0216298331);(66.03437413,0.0091424045);(67.05477522,0.0106901113);(68.05002419,0.0633478856);(70.06567426,0.0152614467);(77.03912516,0.0917426647);(78.03437413,0.0066162358);(79.05477522,0.0096915938);(80.05002419,0.0288077804);(90.03437413,0.0132431856);(91.05477522,1.260358425);(92.05002419,0.032725469);(93.07042529,0.1111547097);(94.06567426,0.180856473);(103.0547752,1.095266465);(104.0500242,0.1382385962);(120.0813243,95.04665765) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,1.842151725);(26.003074,0.0580087623);(28.01872406,1.213302662);(39.0234751,0.122461979);(40.01872406,0.0253525518);(41.03912516,0.0362898618);(42.03437413,0.1776009514);(49.00782503,0.0369918495);(50.003074,0.0145934575);(51.0234751,0.1122737122);(52.01872406,0.0286026435);(54.03437413,0.0705215004);(56.05002419,0.1573442325);(63.0234751,0.07124506);(65.03912516,0.1619591938);(66.03437413,0.036735517);(67.05477522,0.0490214233);(68.05002419,0.1052947624);(76.01872406,0.0156184095);(77.03912516,0.5302898156);(78.03437413,0.0348396861);(79.05477522,0.0299525314);(80.05002419,0.1976689801);(90.03437413,0.1995174685);(91.05477522,4.251272206);(92.05002419,0.2797817105);(93.07042529,0.2449844794);(94.06567426,0.4851031352);(103.0547752,3.867637393);(104.0500242,0.6056024283);(120.0813243,84.93797991) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (16.01872406,4.144532053);(26.003074,0.9367914421);(28.01872406,7.093085796);(39.0234751,0.7072543953);(40.01872406,2.344161334);(41.03912516,0.3348683291);(42.03437413,2.628849079);(49.00782503,0.5511655114);(51.0234751,1.818192385);(52.01872406,0.6510143708);(56.05002419,0.2117145789);(63.0234751,0.3347189676);(65.03912516,0.3607844602);(66.03437413,0.2946074101);(67.05477522,0.3420192106);(68.05002419,0.5916394573);(75.0234751,1.107916998);(76.01872406,0.209664769);(77.03912516,13.33663943);(78.03437413,0.972758857);(79.05477522,2.786987457);(80.05002419,0.471052945);(87.0234751,0.4625770673);(90.03437413,0.9752952811);(91.05477522,10.21455483);(92.05002419,1.64053528);(93.07042529,2.43070927);(94.06567426,2.196376498);(103.0547752,24.14916714);(104.0500242,3.358114436);(120.0813243,12.34225095) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (120.08187,100.0);(120.08187,100.0);(120.08187,100.0);(120.08187,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (91.05532,47.45);(91.05532,47.45);(91.05532,47.45);(91.05532,47.45);(103.05532,17.85);(103.05532,17.85);(103.05532,17.85);(103.05532,17.85);(120.08187,100.0);(120.08187,100.0);(120.08187,100.0);(120.08187,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (77.03967,100.0);(77.03967,100.0);(91.05532,15.79);(91.05532,15.79);(91.05532,15.79);(91.05532,15.79);(103.05532,7.35);(103.05532,7.35);(103.05532,7.35);(103.05532,7.35) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(122.09643,17.81);(122.09643,17.81);(122.09643,17.81);(122.09643,17.81) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (77.03858,15.96);(77.03858,15.96);(79.05423,24.64);(79.05423,24.64);(79.05423,24.64);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,14.72);(65.03858,25.61);(65.03858,25.61);(77.03858,100.0);(77.03858,100.0);(79.05423,76.05);(79.05423,76.05);(79.05423,76.05);(91.05423,38.54);(91.05423,38.54);(91.05423,38.54);(105.06988,34.78);(105.06988,34.78);(105.06988,34.78);(105.06988,34.78);(120.08078,19.75);(120.08078,19.75) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Banana | Fruit, Tropical fruits | 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