Psoralen
precursor
Showing entry for Psoralen
Identification
- PhytoHub ID
- PHUB000244
- Name
- Psoralen
- Systematic Name
- Not Available
- Synonyms
- 6,7-Furanocoumarin
- Ficusin
- CAS Number
- Not Available
- Average Mass
- 186.166
- Monoisotopic Mass
- 186.031694053
- Chemical Formula
- C11H6O3
- IUPAC Name
- 7H-furo[3,2-g]chromen-7-one
- InChI Key
- ZCCUUQDIBDJBTK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
- SMILES
O=C1OC2=CC3=C(C=CO3)C=C2C=C1
- Structure
Structure for Psoralen
Calculated Properties
- Solubility (ALOGPS)
- 1.34e-01 g/l
- LogS (ALOGPS)
- -3.14
- LogP (ALOGPS)
- 2.15
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 39.44
- Refractivity
- 50.389700000000005
- Polarizability
- 18.09736649699071
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8920811389599157
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 27616
- PubChem
- 6199
- Chemistry Dashboard
- DTXSID00216205
- KNApSAcK
- C00000297
- MetaboLights
- MTBLC27616
- Phenol-Explorer
- 718
- FooDB (Compounds)
- FDB012605
- PeakForestCompound
- 000217
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- Psoralens
- Alternative Parent Names
- ["1-benzopyrans", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Furanocoumarins", "a small molecule", "psoralens"]
- Substituent Names
- ["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Psoralen", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (84.0,1.401401);(85.0,4.804805);(86.0,7.207207);(87.0,7.407407);(88.0,1.601602);(89.0,1.701702);(90.0,0.3003);(91.0,0.1001);(92.0,0.2002);(93.0,3.603604);(94.0,0.1001);(97.0,0.900901);(98.0,5.005005);(99.0,1.801802);(100.0,1.601602);(101.0,12.912913);(102.0,85.585586);(103.0,8.208208);(104.0,2.902903);(105.0,0.2002);(109.0,0.3003);(110.0,0.4004);(111.0,0.1001);(113.0,0.700701);(114.0,0.2002);(115.0,0.1001);(116.0,0.2002);(117.0,0.3003);(118.0,0.1001);(119.0,0.1001);(128.0,0.2002);(129.0,15.115115);(130.0,38.038038);(131.0,4.804805);(132.0,0.800801);(141.0,0.1001);(142.0,0.1001);(145.0,0.1001);(157.0,1.701702);(158.0,100.0);(159.0,12.612613);(160.0,1.201201);(161.0,0.1001);(185.0,0.3003);(186.0,84.484484);(187.0,10.31031);(188.0,1.101101) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (60.0,2.402402);(61.0,16.916917);(62.0,25.925926);(63.0,34.134134);(64.0,3.203203);(65.0,6.606607);(66.0,1.801802);(67.0,0.2002);(68.0,0.1001);(69.0,5.705706);(70.0,0.4004);(71.0,0.1001);(72.0,0.600601);(73.0,6.006006);(74.0,35.535536);(75.0,32.432432);(76.0,46.046046);(77.0,7.407407);(78.0,2.102102);(79.0,17.617618);(80.0,0.800801);(84.0,1.701702);(85.0,5.805806);(86.0,9.009009);(87.0,9.409409);(88.0,2.002002);(89.0,2.002002);(90.0,0.500501);(91.0,0.2002);(92.0,0.3003);(93.0,4.004004);(94.0,0.1001);(97.0,1.101101);(98.0,6.006006);(99.0,2.102102);(100.0,1.601602);(101.0,13.613614);(102.0,90.890891);(103.0,8.608609);(104.0,2.902903);(105.0,0.3003);(108.0,0.1001);(109.0,0.3003);(110.0,0.500501);(111.0,0.2002);(112.0,0.1001);(113.0,0.900901);(114.0,0.2002);(115.0,0.1001);(116.0,0.2002);(117.0,0.4004);(118.0,0.1001);(119.0,0.1001);(120.0,0.1001);(128.0,0.2002);(129.0,15.815816);(130.0,40.840841);(131.0,4.304304);(132.0,0.800801);(141.0,0.2002);(142.0,0.1001);(143.0,0.1001);(144.0,0.1001);(145.0,0.2002);(146.0,0.1001);(157.0,1.701702);(158.0,100.0);(159.0,11.711712);(160.0,1.201201);(161.0,0.1001);(171.0,0.1001);(174.0,0.1001);(175.0,0.1001);(176.0,0.1001);(185.0,0.3003);(186.0,76.276276);(187.0,9.50951);(188.0,1.101101);(189.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (84.0,1.401401);(85.0,4.804805);(86.0,7.207207);(87.0,7.407407);(88.0,1.601602);(89.0,1.701702);(90.0,0.3003);(91.0,0.1001);(92.0,0.2002);(93.0,3.603604);(94.0,0.1001);(97.0,0.900901);(98.0,5.005005);(99.0,1.801802);(100.0,1.601602);(101.0,12.912913);(102.0,85.585586);(103.0,8.208208);(104.0,2.902903);(105.0,0.2002);(109.0,0.3003);(110.0,0.4004);(111.0,0.1001);(113.0,0.700701);(114.0,0.2002);(115.0,0.1001);(116.0,0.2002);(117.0,0.3003);(118.0,0.1001);(119.0,0.1001);(128.0,0.2002);(129.0,15.115115);(130.0,38.038038);(131.0,4.804805);(132.0,0.800801);(141.0,0.1001);(142.0,0.1001);(145.0,0.1001);(157.0,1.701702);(158.0,100.0);(159.0,12.612613);(160.0,1.201201);(161.0,0.1001);(185.0,0.3003);(186.0,84.484484);(187.0,10.31031);(188.0,1.101101) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (60.0,2.402402);(61.0,16.916917);(62.0,25.925926);(63.0,34.134134);(64.0,3.203203);(65.0,6.606607);(66.0,1.801802);(67.0,0.2002);(68.0,0.1001);(69.0,5.705706);(70.0,0.4004);(71.0,0.1001);(72.0,0.600601);(73.0,6.006006);(74.0,35.535536);(75.0,32.432432);(76.0,46.046046);(77.0,7.407407);(78.0,2.102102);(79.0,17.617618);(80.0,0.800801);(84.0,1.701702);(85.0,5.805806);(86.0,9.009009);(87.0,9.409409);(88.0,2.002002);(89.0,2.002002);(90.0,0.500501);(91.0,0.2002);(92.0,0.3003);(93.0,4.004004);(94.0,0.1001);(97.0,1.101101);(98.0,6.006006);(99.0,2.102102);(100.0,1.601602);(101.0,13.613614);(102.0,90.890891);(103.0,8.608609);(104.0,2.902903);(105.0,0.3003);(108.0,0.1001);(109.0,0.3003);(110.0,0.500501);(111.0,0.2002);(112.0,0.1001);(113.0,0.900901);(114.0,0.2002);(115.0,0.1001);(116.0,0.2002);(117.0,0.4004);(118.0,0.1001);(119.0,0.1001);(120.0,0.1001);(128.0,0.2002);(129.0,15.815816);(130.0,40.840841);(131.0,4.304304);(132.0,0.800801);(141.0,0.2002);(142.0,0.1001);(143.0,0.1001);(144.0,0.1001);(145.0,0.2002);(146.0,0.1001);(157.0,1.701702);(158.0,100.0);(159.0,11.711712);(160.0,1.201201);(161.0,0.1001);(171.0,0.1001);(174.0,0.1001);(175.0,0.1001);(176.0,0.1001);(185.0,0.3003);(186.0,76.276276);(187.0,9.50951);(188.0,1.101101);(189.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (23.99945142,0.7404063844);(25.00727602,2.22340203);(26.01510062,0.73162574);(27.02292522,0.7453331155);(39.99436552,1.677850888);(41.00219012,1.935912813);(51.99436552,1.49006535);(53.00219012,1.163726431);(114.046399,1.346554886);(116.0256639,1.22545459);(117.0334885,0.8913710968);(128.0256639,2.516711823);(129.0334885,1.473531987);(130.0413131,2.815120368);(134.0362272,1.454131675);(140.0256639,5.486797077);(141.0334885,2.591059817);(142.0413131,10.06347794);(143.0446946,1.139328656);(144.020578,2.200691721);(145.0284026,1.680490356);(156.020578,3.488156325);(157.0284026,5.097492975);(158.0362272,13.05369028);(159.0396115,1.482757043);(160.0154921,1.510059621);(161.0233167,0.7013668694);(168.020578,3.36615463);(169.0284026,2.137177388);(186.0311413,20.94825936);(187.0345255,2.621840754) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,1.178966618);(41.00219012,2.009131052);(51.99436552,1.256513448);(53.00219012,1.177337267);(117.0334885,1.146505063);(128.0256639,1.886835036);(129.0334885,1.872566789);(130.0413131,2.00668926);(134.0362272,1.508418122);(140.0256639,5.318748723);(141.0334885,3.077016658);(142.0413131,11.10516659);(143.0446946,1.257262608);(144.020578,1.645151422);(145.0284026,1.626038362);(156.020578,3.258054154);(157.0284026,2.063356303);(158.0362272,11.1983153);(159.0396115,1.272006653);(160.0154921,1.300853674);(168.020578,2.307538381);(169.0284026,1.70167839);(186.0311413,17.41311936);(187.0345255,2.179389954) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,1.178966618);(41.00219012,2.009131052);(51.99436552,1.256513448);(53.00219012,1.177337267);(117.0334885,1.146505063);(128.0256639,1.886835036);(129.0334885,1.872566789);(130.0413131,2.00668926);(134.0362272,1.508418122);(140.0256639,5.318748723);(141.0334885,3.077016658);(142.0413131,11.10516659);(143.0446946,1.257262608);(144.020578,1.645151422);(145.0284026,1.626038362);(156.020578,3.258054154);(157.0284026,2.063356303);(158.0362272,11.1983153);(159.0396115,1.272006653);(160.0154921,1.300853674);(168.020578,2.307538381);(169.0284026,1.70167839);(186.0311413,17.41311936);(187.0345255,2.179389954) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (95.027679,200.0);(96.013893,108.0);(97.065971,172.0);(99.042679,168.0);(99.476936,148.0);(102.052147,140.0);(103.052719,156.0);(104.060463,372.0);(107.771858,220.0);(108.738922,212.0);(111.094696,52.0);(115.054855,984.0);(115.54158,40.0);(116.055595,160.0);(130.119949,160.0);(130.749588,132.0);(131.050079,1708.0);(131.360214,64.0);(132.051697,364.0);(138.960526,188.0);(143.047958,140.0);(143.065689,72.0);(144.052948,196.0);(159.039307,304.0);(169.081039,276.0);(187.040268,340.0);(188.043945,176.0);(189.425735,68.0);(313.654999,40.0);(823.587952,188.0);(827.940247,244.0);(831.632385,180.0);(953.656067,140.0);(998.069458,68.0);(1058.514282,120.0);(1102.322876,176.0);(1179.87561,164.0);(1264.936646,28.0);(1292.135254,224.0);(1318.069092,120.0);(1397.483643,124.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (104.9912,4.724771);(115.0531,10.091743);(115.0666,1.192661);(131.0473,13.669725);(143.0476,12.752294);(159.0431,1.926606);(159.0492,1.559633);(187.0377,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (102.049,1.893171);(103.0518,2.50169);(115.0544,55.780933);(131.0488,100.0);(131.0751,1.352265);(131.1546,1.419878);(143.0492,15.686275);(158.0355,3.313049);(159.0454,4.665314);(187.0384,23.799865) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (102.0488,17.706821);(103.0546,60.812772);(103.0818,4.78955);(115.0532,34.25254);(115.0637,3.483309);(131.0485,100.0);(131.0849,5.224964) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (95.027679,11.709602);(96.013893,6.323185);(97.065971,10.070258);(99.042679,9.836066);(99.476936,8.665105);(102.052147,8.196721);(103.052719,9.133489);(104.060463,21.779859);(107.771858,12.880562);(108.738922,12.412178);(111.094696,3.044496);(115.054855,57.611241);(115.54158,2.34192);(116.055595,9.367681);(130.119949,9.367681);(130.749588,7.728337);(131.050079,100.0);(131.360214,3.747073);(132.051697,21.311475);(138.960526,11.007026);(143.047958,8.196721);(143.065689,4.215457);(144.052948,11.47541);(159.039307,17.798595);(169.081039,16.159251);(187.040268,19.906323);(188.043945,10.30445);(189.425735,3.981265);(313.654999,2.34192);(823.587952,11.007026);(827.940247,14.285714);(831.632385,10.538642);(953.656067,8.196721);(998.069458,3.981265);(1058.514282,7.025761);(1102.322876,10.30445);(1179.87561,9.601874);(1264.936646,1.639344);(1292.135254,13.114754);(1318.069092,7.025761);(1397.483643,7.259953) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (73.678009,0.968194);(77.03598,4.05962);(89.042992,2.225148);(90.025978,0.806828);(95.049797,5.528897);(102.046021,1.800501);(103.053062,6.717907);(105.044983,15.886025);(113.038521,0.594505);(114.0345,1.048877);(115.054413,21.300268);(130.309814,0.598752);(131.049438,100.0);(131.632736,0.811075);(132.051682,5.851629);(133.02356,0.602998);(133.137299,0.547794);(133.239532,0.772857);(143.049057,18.960465);(147.958923,0.322731);(156.92244,0.993673);(159.044708,6.306);(177.054321,0.764364);(187.039215,82.912226);(188.042709,2.407746);(189.466934,0.450125);(189.528961,0.450125);(1022.370728,0.594505);(1769.947021,0.891758);(1791.881836,0.556287);(1972.444458,1.469277) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (104.9912,4.72);(115.0531,10.09);(115.0666,1.19);(131.0473,13.67);(143.0476,12.75);(159.0431,1.93);(159.0492,1.56);(187.0377,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (102.049,1.89);(103.0518,2.5);(115.0544,55.78);(131.0488,100.0);(131.0751,1.35);(131.1546,1.42);(143.0492,15.69);(158.0355,3.31);(159.0454,4.67);(187.0384,23.8) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (102.0488,17.71);(103.0546,60.81);(103.0818,4.79);(115.0532,34.25);(115.0637,3.48);(131.0485,100.0);(131.0849,5.22) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0543,0.42742743);(131.0492,0.22122122);(143.0492,1.0);(159.0442,0.13713714) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0541,0.09009009);(131.049,0.14814815);(143.049,0.2022022);(159.0439,0.02802803);(187.0388,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.41041041);(131.0491,0.22622623);(143.0491,1.0);(159.0441,0.14214214) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0386,0.03503504);(89.0386,0.00900901);(95.0492,0.00700701);(102.0465,0.00500501);(103.0542,0.07107107);(115.0542,0.4044044);(131.0491,1.0);(143.0492,0.06706707);(159.0441,0.01701702);(187.039,0.04204204) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (51.0229,0.004004);(63.0229,0.003003);(65.0386,0.01101101);(77.0386,0.48448448);(89.0386,0.09109109);(94.0412,0.004004);(95.0492,0.1001001);(102.0465,0.06506507);(103.0543,0.32332332);(113.0387,0.00500501);(114.0462,0.001001);(115.0543,0.2992993);(131.0492,1.0);(143.0491,0.004004);(159.0437,0.002002) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.37537538);(131.0491,0.61161161);(143.0491,0.44444444);(159.0441,0.07707708);(187.0389,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (51.0229,0.00500501);(63.0229,0.00500501);(65.0386,0.01401401);(77.0387,0.72972973);(89.0386,0.11911912);(94.0414,0.00500501);(95.0492,0.13913914);(102.0465,0.08008008);(103.0543,0.38438438);(113.0388,0.00900901);(115.0543,0.31231231);(131.0492,1.0);(143.0492,0.003003) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (51.0229,0.00700701);(63.0229,0.00700701);(65.0386,0.02202202);(77.0386,0.94794795);(89.0386,0.15215215);(94.0414,0.01001001);(95.0492,0.18018018);(102.0465,0.11811812);(103.0543,0.42642643);(113.0385,0.00900901);(114.0465,0.00800801);(115.0543,0.3003003);(131.0492,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.42042042);(131.0492,0.22422422);(143.0492,1.0);(159.0442,0.14914915) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (51.0228,0.003003);(63.0229,0.002002);(65.0386,0.00900901);(77.0386,0.38338338);(89.0386,0.07407407);(94.0414,0.003003);(95.0492,0.07207207);(102.0464,0.05005005);(103.0542,0.27627628);(113.0387,0.00500501);(115.0542,0.31831832);(131.0491,1.0);(143.0491,0.00900901);(159.0439,0.00500501);(187.0396,0.002002) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0543,0.28228228);(131.0492,0.14514515);(143.0492,0.64864865);(159.0442,0.08708709);(187.0391,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0543,0.39439439);(131.0492,0.21821822);(143.0492,1.0);(159.0442,0.14114114) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0387,0.06606607);(89.0387,0.01301301);(95.0492,0.01001001);(102.0466,0.00900901);(103.0543,0.1011011);(115.0543,0.38338338);(131.0493,1.0);(143.0493,0.04204204);(159.0443,0.01201201);(187.0391,0.02502503) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0544,0.43343343);(131.0493,0.21421421);(143.0493,1.0);(159.0442,0.14214214) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (115.0542,0.28228228);(131.0492,0.14514515);(143.0492,0.64864865);(159.0441,0.08708709);(187.0391,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.52452452);(131.0492,1.0);(143.0492,0.33833834);(159.0442,0.06106106);(187.039,0.43743744) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0387,0.01001001);(89.0387,0.003003);(95.049,0.001001);(103.0544,0.02402402);(115.0543,0.47147147);(131.0492,1.0);(143.0492,0.14614615);(159.0442,0.03203203);(187.0391,0.13713714) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (65.0385,0.00500501);(77.0386,0.25025025);(89.0386,0.04804805);(94.0416,0.002002);(95.0491,0.04804805);(102.0464,0.03103103);(103.0542,0.22522523);(113.0386,0.001001);(115.0542,0.32832833);(131.0491,1.0);(143.0489,0.01001001);(159.0439,0.00700701) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0541,0.09009009);(131.049,0.14814815);(143.049,0.2022022);(159.0439,0.02802803);(187.0387,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0387,0.11611612);(89.0387,0.02202202);(95.0492,0.02302302);(102.0465,0.01601602);(103.0543,0.13813814);(115.0543,0.34334334);(131.0492,1.0);(143.0492,0.02402402);(159.0443,0.00800801);(187.039,0.01401401) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0543,0.42442442);(131.0492,0.22422422);(143.0492,1.0);(159.0442,0.14314314) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (115.0543,0.06306306);(131.0492,0.03303303);(143.0492,0.15515516);(159.0441,0.02002002);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.41441441);(131.0491,0.21921922);(143.0491,1.0);(159.044,0.14814815) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | medium | View Spectrum | (115.0543,0.03803804);(131.0491,0.02102102);(143.0492,0.1021021);(159.0441,0.01201201);(187.0389,1.0) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0387,0.02102102);(89.0385,0.004004);(95.0494,0.002002);(102.0464,0.003003);(103.0544,0.04704705);(115.0544,0.43243243);(131.0493,1.0);(143.0493,0.0950951);(159.0443,0.02402402);(187.0393,0.07707708) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (77.0386,0.004004);(103.0543,0.01501502);(115.0542,0.53753754);(131.0492,1.0);(143.0492,0.23023023);(159.0441,0.04504505);(187.0391,0.25025025) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0542,0.4004004);(131.0491,0.21221221);(143.0491,1.0);(159.0441,0.14614615) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (65.0385,0.003003);(77.0386,0.17517518);(89.0386,0.03303303);(94.041,0.002002);(95.0491,0.03103103);(102.0464,0.01901902);(103.0542,0.17317317);(113.0386,0.001001);(115.0542,0.32532533);(131.0491,1.0);(143.0492,0.01501502);(159.0439,0.00700701);(187.0389,0.00900901) | |
| LC-MS/MS | LC-ESI-ITFT | Positive | high | View Spectrum | (115.0543,0.42542543);(131.0492,0.21521522);(143.0492,1.0);(159.0442,0.14014014) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (104.9912,0.04704705);(115.0531,0.1011011);(115.0666,0.01201201);(131.0473,0.13713714);(143.0476,0.12712713);(159.0431,0.01901902);(159.0492,0.01601602);(187.0377,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (102.049,0.01901902);(103.0518,0.02502503);(115.0544,0.55755756);(131.0488,1.0);(131.0751,0.01401401);(131.1546,0.01401401);(143.0492,0.15715716);(158.0355,0.03303303);(159.0454,0.04704705);(187.0384,0.23823824) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (102.0488,0.17717718);(103.0546,0.60860861);(103.0818,0.04804805);(115.0532,0.34234234);(115.0637,0.03503504);(131.0485,1.0);(131.0849,0.05205205) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (104.991,0.047);(115.053,0.101);(115.067,0.012);(131.047,0.137);(143.048,0.128);(159.043,0.019);(159.049,0.016);(187.038,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (102.049,0.019);(103.052,0.025);(115.054,0.558);(131.049,1.0);(131.075,0.014);(131.155,0.014);(143.049,0.157);(158.036,0.033);(159.045,0.047);(187.038,0.238) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (102.049,0.177);(103.055,0.608);(103.082,0.048);(115.053,0.343);(115.064,0.035);(131.048,1.0);(131.085,0.052) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (115.054,0.039);(131.049,0.022);(143.049,0.103);(159.044,0.012);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (115.054,0.063);(131.049,0.033);(143.049,0.156);(159.044,0.021);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.09);(131.049,0.149);(143.049,0.203);(159.044,0.029);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (115.054,0.283);(131.049,0.145);(143.049,0.649);(159.044,0.088);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.376);(131.049,0.612);(143.049,0.444);(159.044,0.077);(187.039,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.428);(131.049,0.222);(143.049,1.0);(159.044,0.137) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.525);(131.049,1.0);(143.049,0.339);(159.044,0.062);(187.039,0.438) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (103.054,0.015);(115.054,0.538);(131.049,1.0);(143.049,0.23);(159.044,0.045);(187.039,0.251) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.421);(131.049,0.225);(143.049,1.0);(159.044,0.15) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.021);(103.054,0.048);(115.054,0.433);(131.049,1.0);(143.049,0.095);(159.044,0.025);(187.039,0.078) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.426);(131.049,0.215);(143.049,1.0);(159.044,0.141) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.066);(89.039,0.013);(95.049,0.01);(102.047,0.01);(103.054,0.102);(115.054,0.384);(131.049,1.0);(143.049,0.043);(159.044,0.013);(187.039,0.025) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.01);(103.054,0.025);(115.054,0.472);(131.049,1.0);(143.049,0.147);(159.044,0.032);(187.039,0.138) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.434);(131.049,0.215);(143.049,1.0);(159.044,0.143) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.036);(89.039,0.01);(103.054,0.072);(115.054,0.405);(131.049,1.0);(143.049,0.067);(159.044,0.018);(187.039,0.043) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.395);(131.049,0.218);(143.049,1.0);(159.044,0.142) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.117);(89.039,0.023);(95.049,0.023);(102.046,0.017);(103.054,0.138);(115.054,0.344);(131.049,1.0);(143.049,0.025);(187.039,0.014) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.175);(89.039,0.034);(95.049,0.031);(102.046,0.02);(103.054,0.173);(115.054,0.326);(131.049,1.0);(143.049,0.016) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.425);(131.049,0.224);(143.049,1.0);(159.044,0.144) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.384);(89.039,0.074);(95.049,0.073);(102.046,0.05);(103.054,0.277);(115.054,0.319);(131.049,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.411);(131.049,0.226);(143.049,1.0);(159.044,0.143) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (65.039,0.014);(77.039,0.73);(89.039,0.119);(95.049,0.14);(102.046,0.081);(103.054,0.385);(115.054,0.313);(131.049,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (77.039,0.25);(89.039,0.049);(95.049,0.048);(102.046,0.032);(103.054,0.226);(115.054,0.329);(131.049,1.0);(143.049,0.011) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.415);(131.049,0.22);(143.049,1.0);(159.044,0.149) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (65.039,0.011);(77.039,0.485);(89.039,0.092);(95.049,0.101);(102.046,0.065);(103.054,0.324);(115.054,0.3);(131.049,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (115.054,0.401);(131.049,0.213);(143.049,1.0);(159.044,0.146) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (65.039,0.023);(77.039,0.948);(89.039,0.152);(94.041,0.01);(95.049,0.181);(102.046,0.119);(103.054,0.427);(115.054,0.301);(131.049,1.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0011187233);(44.99765427,0.0292843322);(51.0234751,0.000082508);(55.01838972,0.0212707723);(93.03403978,0.0000162191);(107.0133043,0.000038852);(117.0340398,0.0001006255);(133.0289544,0.28405327);(143.0496898,0.2050162035);(157.0289544,0.0190187349);(187.0395191,99.43999976) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.0465734762);(44.99765427,0.018767928);(51.0234751,0.0418246232);(55.01838972,0.1100635535);(93.03403978,0.0145091996);(107.0133043,0.0039556258);(117.0340398,0.2080677329);(133.0289544,0.7054651099);(143.0496898,7.859939978);(157.0289544,3.719085691);(187.0395191,87.27174708) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.2977936147);(44.99765427,1.081982644);(51.0234751,5.53459491);(55.01838972,5.809424075);(93.03403978,1.728139751);(107.0133043,0.2715777896);(117.0340398,4.717921875);(133.0289544,6.254982779);(143.0496898,47.67534179);(157.0289544,5.962571863);(187.0395191,20.66566891) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0017090973);(29.00273965,0.0013683924);(49.00782503,0.0006399627);(53.00273965,0.0456100925);(91.01838972,0.0007794825);(115.0183897,0.0067101532);(131.0133043,1.247015653);(141.0340398,9.919719739);(155.0133043,0.0112415252);(185.023869,88.7652059) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0012615741);(29.00273965,0.0829566622);(49.00782503,0.0092987319);(53.00273965,0.3239364899);(91.01838972,0.0029301425);(115.0183897,0.248991804);(131.0133043,0.3206704893);(141.0340398,23.24424132);(155.0133043,0.1747440302);(185.023869,75.59096875) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.5989343984);(29.00273965,0.8151678992);(49.00782503,0.1295320436);(53.00273965,0.6656210026);(91.01838972,1.994617141);(115.0183897,11.25015881);(131.0133043,3.788848914);(141.0340398,63.37156429);(155.0133043,2.218578431);(185.023869,15.16697706) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0);(187.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (117.03349,11.46);(117.03349,11.46);(117.03349,11.46);(117.03349,11.46);(129.03349,10.72);(129.03349,10.72);(131.04914,27.6);(131.04914,27.6);(141.03349,21.52);(141.03349,21.52);(141.03349,21.52);(141.03349,21.52);(141.03349,21.52);(141.03349,21.52);(145.02841,10.01);(145.02841,10.01);(145.02841,10.01);(145.02841,10.01);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(169.02841,11.63);(169.02841,11.63);(169.02841,11.63);(169.02841,11.63);(169.02841,11.63);(187.03897,41.52);(187.03897,41.52);(187.03897,41.52);(187.03897,41.52);(187.03897,41.52) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0) |
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