Harman
precursor
Showing entry for Harman
Identification
- PhytoHub ID
- PHUB000829
- Name
- Harman
- Systematic Name
- Not Available
- Synonyms
- 1-Methyl-beta-carboline
- Aribine
- Loturine
- Passiflorine
- CAS Number
- Not Available
- Average Mass
- 182.226
- Monoisotopic Mass
- 182.08439833
- Chemical Formula
- C12H10N2
- IUPAC Name
- 1-methyl-9H-pyrido[3,4-b]indole
- InChI Key
- PSFDQSOCUJVVGF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
- SMILES
CC1=C2NC3=CC=CC=C3C2=CC=N1
- Structure
Structure for Harman
Calculated Properties
- Solubility (ALOGPS)
- 9.67e-02 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 3.36
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 28.68
- Refractivity
- 55.9068
- Polarizability
- 20.27964780876395
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 5.972448491323834
- pKa (strongest acidic)
- 13.718027367541739
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Harmala alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Harmala alkaloids
- Alternative Parent Names
- ["Azacyclic compounds", "Benzenoids", "Beta carbolines", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Methylpyridines", "Organonitrogen compounds", "Organopnictogen compounds", "Pyrroles"]
- External Descriptor Annotations
- ["Indole alkaloids", "harmala alkaloid", "indole alkaloid", "indole alkaloid fundamental parent"]
- Substituent Names
- ["Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Methylpyridine", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Pyridine", "Pyridoindole", "Pyrrole"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,3.75);(42.0,2.34);(43.0,3.91);(44.0,6.41);(45.0,1.72);(50.0,3.59);(51.0,5.0);(52.0,0.25);(53.0,1.09);(54.0,1.09);(55.0,2.81);(56.0,1.72);(63.0,8.75);(64.0,4.69);(65.0,2.03);(67.0,1.09);(69.0,1.87);(70.0,1.72);(71.0,1.72);(73.0,1.25);(74.0,3.28);(75.0,4.69);(76.0,5.31);(77.0,14.53);(78.0,4.84);(79.0,1.09);(81.0,1.25);(83.0,1.25);(84.0,1.09);(85.0,1.56);(86.0,2.03);(87.0,2.97);(88.0,3.75);(89.0,2.5);(90.0,4.37);(91.0,16.56);(97.0,1.09);(98.0,1.25);(99.0,1.41);(100.0,1.72);(101.0,3.75);(102.0,2.5);(103.0,1.41);(111.0,1.09);(112.0,1.25);(113.0,5.94);(114.0,5.62);(115.0,4.37);(116.0,1.25);(125.0,1.72);(126.0,4.53);(127.0,13.59);(128.0,8.28);(129.0,3.28);(130.0,2.34);(138.0,1.09);(139.0,2.34);(140.0,7.19);(141.0,2.66);(142.0,1.09);(143.0,1.09);(149.0,1.72);(152.0,2.66);(153.0,4.06);(154.0,27.97);(155.0,10.78);(156.0,1.87);(166.0,1.25);(167.0,1.25);(170.0,2.66);(179.0,2.97);(180.0,2.34);(181.0,31.88);(182.0,99.99);(183.0,11.72);(184.0,1.09) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,3.75);(42.0,2.34);(43.0,3.91);(44.0,6.41);(45.0,1.72);(50.0,3.59);(51.0,5.0);(52.0,0.25);(53.0,1.09);(54.0,1.09);(55.0,2.81);(56.0,1.72);(63.0,8.75);(64.0,4.69);(65.0,2.03);(67.0,1.09);(69.0,1.87);(70.0,1.72);(71.0,1.72);(73.0,1.25);(74.0,3.28);(75.0,4.69);(76.0,5.31);(77.0,14.53);(78.0,4.84);(79.0,1.09);(81.0,1.25);(83.0,1.25);(84.0,1.09);(85.0,1.56);(86.0,2.03);(87.0,2.97);(88.0,3.75);(89.0,2.5);(90.0,4.37);(91.0,16.56);(97.0,1.09);(98.0,1.25);(99.0,1.41);(100.0,1.72);(101.0,3.75);(102.0,2.5);(103.0,1.41);(111.0,1.09);(112.0,1.25);(113.0,5.94);(114.0,5.62);(115.0,4.37);(116.0,1.25);(125.0,1.72);(126.0,4.53);(127.0,13.59);(128.0,8.28);(129.0,3.28);(130.0,2.34);(138.0,1.09);(139.0,2.34);(140.0,7.19);(141.0,2.66);(142.0,1.09);(143.0,1.09);(149.0,1.72);(152.0,2.66);(153.0,4.06);(154.0,27.97);(155.0,10.78);(156.0,1.87);(166.0,1.25);(167.0,1.25);(170.0,2.66);(179.0,2.97);(180.0,2.34);(181.0,31.88);(182.0,99.99);(183.0,11.72);(184.0,1.09) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (38.01510062,0.9956531972);(39.02292522,1.652598221);(40.01817382,1.322925119);(104.0368962,5.916227827);(105.0447208,1.16909272);(117.0572968,1.223173824);(128.0368962,3.063000118);(130.0525454,1.594870934);(132.0681946,1.497233492);(139.0416476,3.045682339);(140.0494722,2.744718553);(141.0572968,3.335709366);(142.0525454,1.880514645);(142.0651214,3.237373691);(143.06037,1.469854524);(151.0416476,0.7902998909);(152.0368962,3.219770387);(153.0447208,2.247203066);(153.0572968,0.8861295211);(154.0525454,6.240572258);(154.0651214,1.370720262);(155.06037,1.724263287);(155.072946,3.298511518);(156.0681946,5.888757397);(156.0807706,0.9728339179);(157.0760192,2.798636889);(166.0525454,4.377159159);(167.06037,4.992484934);(181.0760192,5.079863492);(182.0838438,19.21321437);(183.0869053,2.750951083) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.6409229603);(39.02292522,1.20692483);(49.00727602,1.128767899);(104.0368962,2.463815461);(105.0447208,0.8586082146);(117.0572968,0.9542200208);(128.0368962,2.389501786);(130.0525454,1.244187658);(132.0681946,1.168018925);(139.0416476,2.0834516);(140.0494722,2.290703093);(141.0572968,3.289739649);(142.0525454,1.445827059);(142.0651214,2.624325577);(143.06037,1.040181688);(151.0416476,0.6165272373);(152.0368962,2.796390441);(153.0447208,1.87496247);(153.0572968,0.6912856649);(154.0525454,5.022444042);(154.0651214,1.069323666);(155.06037,1.470928589);(155.072946,2.573228488);(156.0681946,4.083043222);(156.0807706,0.7589253329);(157.0760192,2.012396247);(166.0525454,3.429194134);(167.06037,3.936795851);(181.0760192,3.944448446);(182.0838438,15.08351849);(183.0869053,2.159660571) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (181.0771,100.0);(182.0803,14.566164) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (180.069,1.196572);(181.077,100.0);(182.0802,14.85474) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (140.05,1.841548);(154.0663,1.426221);(165.0459,7.327012);(166.0526,2.899459);(180.0694,21.94969);(181.0772,100.0);(182.0804,13.682313) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (139.0421,4.765013);(140.0502,14.882507);(153.0588,3.753264);(154.0659,3.524804);(165.0458,100.0);(166.0501,13.544386);(167.0607,3.720627);(180.0693,55.385117);(181.0769,97.291123);(182.08,14.001305) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (140.0502,8.319144);(164.0391,2.773048);(165.0459,100.0);(166.0486,13.42739);(167.0619,3.551447);(180.069,9.316468);(181.0769,6.49477) | |
| LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (42.0,0.80573);(45.2,0.358102);(59.3,4.297225);(72.8,0.358102);(92.8,1.969561);(99.1,4.028648);(120.9,2.238138);(122.9,0.626679);(129.4,0.447628);(136.9,0.716204);(141.5,1.432408);(151.3,2.059087);(181.3,100.0) | |
| LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (42.2,3.09973);(45.6,0.269542);(59.1,13.477089);(60.0,1.347709);(67.7,0.539084);(99.2,9.02965);(115.3,1.752022);(121.3,1.617251);(124.4,0.539084);(129.0,2.021563);(134.9,0.404313);(137.1,1.078167);(163.0,0.404313);(165.3,0.269542);(181.2,100.0) | |
| LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (41.9,4.92228);(58.8,20.466321);(59.5,2.331606);(137.4,1.554404);(139.8,1.036269);(165.9,2.072539);(180.0,10.362694);(181.2,100.0) | |
| LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (42.0,19.607843);(59.0,78.431373);(98.9,3.921569);(140.0,11.764706);(165.3,70.588235);(180.3,47.058824);(181.3,100.0) | |
| LC-MS/MS | LC-ESI-QQ | negative | Not Available | View Spectrum | (59.2,29.411765);(164.9,100.0);(180.3,23.529412) | |
| LC-MS/MS | ESI-ITFT | negative | Not Available | View Spectrum | (181.0771,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (183.0921,100.0);(184.0951,10.039845) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (183.0919,100.0);(184.0949,9.737385) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.0545,13.929132);(142.0653,7.303118);(156.0807,1.060202);(168.0681,5.955345);(182.0837,4.395729);(183.0918,100.0);(184.0948,10.789113) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.0547,100.0);(116.0573,6.101573);(128.0622,1.523087);(129.0699,2.171885);(140.0497,4.487265);(141.0573,6.026751);(142.0653,11.086968);(143.0688,1.210475);(154.0654,3.242966);(155.0725,2.204684);(156.0806,1.951519);(167.0607,2.930354);(168.0683,22.208784);(169.0716,2.096039);(181.0759,4.941321);(182.0838,14.976682);(183.0916,40.829191);(184.0947,4.981295) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (89.0379,2.307703);(114.0466,3.640982);(115.0547,100.0);(116.0567,5.07372);(117.0573,1.381665);(128.0623,3.920541);(140.0498,12.549225);(141.0573,14.730589);(142.0637,2.657151);(154.0654,12.073438);(155.0626,2.951494);(167.0604,3.190732);(168.0683,13.58413);(169.0714,1.521444);(181.076,9.253659);(182.0832,7.623349);(183.0909,5.304894) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (183.092,100.0);(183.201,1.82477);(184.105,1.23842) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.059,9.12179);(142.071,6.2792);(156.088,1.09031);(167.072,1.34466);(168.077,5.66032);(182.095,3.94615);(183.092,100.0);(183.198,1.12013);(184.103,2.39768) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (63.0,0.10509);(65.0,0.3468);(77.0,0.13474);(89.0,1.1894);(90.0,0.1003);(91.0,0.17152);(113.0,0.10423);(114.0,0.90389);(115.0,100.0);(116.0,1.77818);(117.0,0.39319);(127.0,0.75746);(128.0,2.45949);(129.0,2.17264);(130.0,0.23967);(139.0,0.42027);(140.0,3.64998);(141.0,3.16637);(142.0,6.64309);(143.0,0.20983);(154.0,2.37981);(155.0,1.38888);(156.0,1.20619);(166.0,1.31318);(167.0,3.3826);(168.0,14.89526);(181.0,3.59278);(182.0,9.92715);(183.0,34.48171) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.052,0.1001);(142.063,0.1001);(168.067,0.1001);(182.081,0.2002);(183.089,100.0);(184.092,9.80981);(185.095,0.1001) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.052,0.7007);(116.055,0.1001);(129.068,0.1001);(142.063,1.001);(156.078,0.2002);(166.062,0.1001);(167.062,0.2002);(168.066,1.3013);(169.068,0.1001);(182.082,0.9009);(182.947,0.1001);(183.089,100.0);(184.092,9.30931);(185.083,0.1001) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.052,5.50551);(116.054,0.5005);(128.058,0.3003);(129.068,0.6006);(140.048,0.4004);(141.054,0.4004);(142.062,4.7047);(143.066,0.4004);(154.062,0.4004);(155.07,0.5005);(156.078,1.001);(157.082,0.1001);(166.062,0.5005);(167.062,1.3013);(168.065,7.30731);(169.068,0.6006);(181.074,0.5005);(182.081,5.3053);(182.195,0.1001);(182.936,0.1001);(183.089,100.0);(184.092,10.11011);(185.071,0.5005) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (114.044,0.2002);(115.052,32.63263);(116.055,3.1031);(117.056,0.2002);(127.052,0.2002);(128.059,2.2022);(129.067,2.7027);(130.068,0.5005);(139.054,0.3003);(140.048,4.004);(141.055,3.4034);(142.063,11.71171);(143.068,1.4014);(145.064,0.4004);(146.059,0.1001);(154.063,2.9029);(155.071,1.6016);(156.079,3.2032);(157.08,0.3003);(166.063,1.6016);(167.062,4.8048);(168.066,27.42743);(169.069,2.6026);(181.074,4.4044);(182.082,21.82182);(182.938,0.1001);(183.089,100.0);(183.379,0.1001);(184.092,11.31131);(185.069,1.3013) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (113.038,0.5005);(114.045,1.4014);(114.981,0.1001);(115.053,100.0);(116.055,9.10911);(117.057,1.1011);(118.058,0.1001);(126.045,0.2002);(127.052,2.3023);(128.059,10.11011);(129.066,5.50551);(130.068,0.9009);(134.057,0.1001);(139.051,1.8018);(140.048,21.52152);(141.055,21.62162);(142.062,17.71772);(143.068,2.5025);(145.062,1.8018);(146.062,0.6006);(153.056,0.3003);(154.063,18.61862);(155.069,7.20721);(156.078,5.005);(157.082,0.5005);(158.056,0.1001);(165.051,0.3003);(166.06,3.2032);(167.062,10.21021);(168.066,57.55756);(169.069,6.60661);(170.055,0.1001);(171.058,0.1001);(179.065,0.2002);(180.062,0.3003);(181.074,22.52252);(182.081,44.74475);(182.171,0.2002);(183.089,74.17417);(183.407,0.1001);(184.093,8.60861);(185.069,2.002);(186.069,0.1001) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (62.8,1.201717);(73.0,1.287554);(83.2,0.55794);(91.0,1.373391);(105.0,38.06867);(106.8,1.11588);(110.1,0.128755);(119.0,0.171674);(120.9,1.759657);(123.2,2.660944);(125.0,0.257511);(126.8,0.128755);(133.2,0.944206);(138.2,3.60515);(141.7,0.128755);(147.2,0.987124);(148.2,0.300429);(151.3,1.459227);(165.0,2.660944);(166.2,2.145923);(183.1,100.0) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (63.0,2.269504);(72.7,1.702128);(76.9,0.496454);(77.3,0.425532);(80.9,0.70922);(82.9,0.992908);(89.3,0.425532);(91.1,0.921986);(94.8,0.780142);(104.9,13.546099);(110.3,3.333333);(115.3,0.35461);(120.7,0.567376);(121.0,1.702128);(123.2,0.992908);(137.3,0.35461);(138.1,1.843972);(147.3,0.70922);(165.4,0.283688);(166.0,0.921986);(183.1,100.0) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (63.0,3.324808);(67.6,0.767263);(68.8,0.383632);(73.2,2.173913);(76.8,1.023018);(78.7,0.639386);(81.1,0.895141);(82.3,0.511509);(92.1,0.895141);(94.9,1.662404);(104.8,0.767263);(105.2,1.150895);(106.1,1.278772);(108.0,0.383632);(110.0,3.069054);(115.3,8.823529);(123.0,0.767263);(128.3,0.383632);(129.3,0.639386);(142.2,6.905371);(168.3,3.964194);(182.5,3.324808);(183.2,100.0) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (63.0,1.612903);(67.0,1.152074);(77.4,4.83871);(81.1,1.382488);(87.8,1.382488);(94.7,0.921659);(106.1,1.382488);(113.9,0.921659);(115.1,100.0);(116.2,1.152074);(119.3,0.691244);(128.7,3.456221);(140.8,1.843318);(142.1,6.682028);(167.1,5.069124);(168.0,11.059908);(181.3,1.152074);(182.2,16.359447);(183.4,36.175115) | |
| LC-MS/MS | LC-ESI-QQ | positive | Not Available | View Spectrum | (57.9,1.760563);(77.0,3.521127);(89.0,8.450704);(90.7,1.408451);(115.3,100.0);(117.0,0.704225);(140.2,3.521127);(140.4,2.112676);(141.3,5.985915);(167.8,2.816901);(181.9,2.816901);(183.1,2.464789) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (53.529202,0.110094);(55.634018,0.109713);(57.726364,0.107538);(74.30751,0.112221);(76.826187,0.105714);(77.589462,0.126738);(80.689316,0.105859);(86.524086,0.120962);(104.733704,0.10553);(125.973526,0.099959);(168.066986,0.45186);(183.090851,100.0);(184.094193,5.354065) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (51.173717,0.20943);(55.217129,0.157662);(57.684269,0.204104);(64.670891,0.162904);(66.567444,0.190126);(73.135948,0.171833);(74.854294,0.165935);(77.387741,0.219101);(90.823959,0.23654);(94.096977,0.184847);(115.053574,0.415118);(125.963394,0.173271);(142.06459,0.499538);(144.333618,0.17681);(156.081558,0.213506);(157.883377,0.168182);(168.067596,1.248553);(175.290497,0.228702);(180.119446,0.188692);(182.817825,0.252994);(183.090866,100.0);(184.094177,6.95421);(188.448761,0.174752) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (50.587929,1.853694);(51.393368,2.125994);(52.131611,2.388747);(53.73494,2.111464);(54.591331,1.863273);(59.615238,1.986192);(62.474159,2.245967);(87.493347,2.054219);(95.052132,2.070782);(98.128342,1.708077);(109.814026,2.454004);(115.053604,9.797432);(142.064529,7.687093);(156.081543,2.415295);(166.063995,4.252667);(167.059814,4.745836);(168.067596,25.578493);(183.090973,100.0);(184.094574,21.298573);(188.435486,2.147352);(188.451523,2.313025) | |
| LC-MS/MS | ESI-ITFT | positive | Not Available | View Spectrum | (115.0541,0.224318);(142.065,0.361629);(156.0807,0.100785);(167.0603,0.111746);(168.0681,0.557079);(183.0915,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0547,100.0);(116.0573,6.11);(128.0622,1.5);(129.0699,2.2);(140.0497,4.5);(141.0573,6.01);(142.0653,11.11);(143.0688,1.2);(154.0654,3.2);(155.0725,2.2);(156.0806,1.9);(167.0607,2.9);(168.0683,22.22);(169.0716,2.1);(181.0759,4.9);(182.0838,15.02);(183.0916,40.84);(184.0947,5.01) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (113.0382,2.68);(114.0457,4.53);(115.0537,100.0);(116.0565,12.12);(117.057,2.65);(126.0455,1.53);(127.0529,4.83);(128.0607,12.74);(129.067,2.84);(130.0643,2.53);(139.0532,2.49);(140.0485,52.68);(141.0558,42.62);(142.0619,7.6);(143.0694,1.11);(153.0559,1.58);(154.0638,42.25);(156.0782,1.94);(166.0514,2.69);(167.059,7.75);(168.067,33.28);(169.0705,4.1);(179.0591,1.57);(180.0664,1.09);(181.0748,29.37);(182.0822,18.13);(183.0898,12.37);(184.0934,1.79) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (165.04337,24.5);(167.06567,17.0);(180.06812,100.0);(181.08228,84.9) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (91.91193,1.8);(96.23209,1.8);(137.48265,4.2);(165.05171,2.1);(176.94044,2.0);(180.07414,2.2);(181.07651,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.052,5.51);(142.062,4.7);(156.078,1.0);(167.062,1.3);(168.065,7.31);(182.081,5.31);(183.089,100.0);(184.092,10.11) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.089,100.0);(184.092,9.81) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (153.05728,17.5);(165.04651,21.9);(166.05508,16.7);(181.07697,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (153.06424,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (180.06796,1.0);(181.07652,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05463,100.0);(116.05712,9.71);(117.06396,2.1);(128.0674,1.3);(129.06837,3.1);(140.0518,4.0);(141.05887,3.0);(142.06567,11.01);(143.07123,2.4);(154.06464,2.5);(155.07423,2.1);(157.08517,1.1);(166.06206,1.0);(167.06583,3.1);(168.06952,17.72);(169.0685,2.6);(181.07729,3.2);(182.08653,13.31);(183.09309,80.88) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (181.07582,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (181.0771,100.0);(182.0803,14.57) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (138.90654,1.3);(180.071,1.9);(181.07745,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (92.90034,3.3);(165.04433,5.5);(166.05179,3.5);(180.07143,4.2);(181.0769,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05434,100.0);(116.05801,11.41);(128.06111,1.0);(129.07008,2.2);(140.05473,1.8);(141.05736,4.4);(142.06493,6.71);(154.06877,4.2);(155.07056,1.5);(156.08569,2.4);(166.06544,1.3);(167.0623,4.8);(168.06821,22.72);(169.06905,2.2);(181.07768,2.7);(182.08598,14.61);(183.09221,73.57) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03647,1.8);(114.04579,1.4);(115.05475,100.0);(116.05777,13.41);(117.06326,1.4);(127.05534,2.2);(128.05244,1.4);(129.06757,2.1);(140.05045,6.51);(141.05942,2.8);(142.06618,11.91);(154.06223,4.4);(155.06436,1.2);(156.0813,1.9);(166.05905,1.7);(167.06239,4.6);(168.06927,22.12);(169.07182,2.1);(181.07887,3.0);(182.08394,12.51);(183.09293,79.98) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (168.066,1.2);(183.089,100.0);(184.092,9.21) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (165.04366,100.0);(172.60231,18.6);(181.07825,66.7) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (139.0421,4.77);(140.0502,14.88);(153.0588,3.75);(154.0659,3.52);(165.0458,100.0);(166.0501,13.54);(167.0607,3.72);(180.0693,55.39);(181.0769,97.29);(182.08,14.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (140.0502,8.32);(164.0391,2.77);(165.0459,100.0);(166.0486,13.43);(167.0619,3.55);(180.069,9.32);(181.0769,6.49) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (165.04562,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (114.045,1.3);(115.053,100.0);(116.055,9.01);(117.057,1.0);(127.052,2.2);(128.059,10.01);(129.066,5.41);(139.051,1.7);(140.048,21.42);(141.055,21.52);(142.062,17.62);(143.068,2.4);(145.062,1.7);(154.063,18.52);(155.069,7.11);(156.078,4.9);(166.06,3.1);(167.062,10.11);(168.066,57.46);(169.069,6.51);(181.074,22.42);(182.081,44.64);(183.089,74.07);(184.093,8.51);(185.069,1.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.052,5.41);(142.062,4.6);(167.062,1.2);(168.065,7.21);(182.081,5.21);(183.089,100.0);(184.092,10.01) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (140.05,1.84);(154.0663,1.43);(165.0459,7.33);(166.0526,2.9);(180.0694,21.95);(181.0772,100.0);(182.0804,13.68) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (179.0901,1.9);(181.07703,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (165.04039,2.1);(180.07468,1.9);(181.07526,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (180.069,1.2);(181.077,100.0);(182.0802,14.85) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.059,9.01);(142.071,6.11);(167.072,1.2);(168.077,5.51);(182.095,3.8);(183.092,100.0);(184.103,2.2) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.04172,2.5);(87.02286,1.5);(89.03333,5.2);(112.03297,3.1);(114.04641,3.7);(115.05489,100.0);(116.05135,6.6);(117.06879,2.6);(126.0449,4.0);(127.05487,1.6);(128.06126,3.9);(140.05016,11.5);(141.05002,1.8);(142.06268,2.4);(153.05467,1.5);(154.06665,9.9);(166.0484,2.4);(167.0592,1.5);(168.07166,5.3);(181.0833,1.9);(182.0826,4.8);(183.08981,4.3) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0538,1.13);(142.0641,1.19);(168.067,1.28);(183.0915,100.0);(184.0942,17.01) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.0917,100.0);(184.0943,16.88) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03647,1.8);(114.04579,1.4);(115.05475,100.0);(116.05777,13.4);(117.06326,1.4);(127.05534,2.2);(128.05244,1.4);(129.06757,2.1);(140.05045,6.5);(141.05942,2.8);(142.06618,11.9);(154.06223,4.4);(155.06436,1.2);(156.0813,1.9);(166.05905,1.7);(167.06239,4.6);(168.06927,22.1);(169.07182,2.1);(181.07887,3.0);(182.08394,12.5);(183.09293,80.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03642,1.1);(114.04551,1.4);(115.05519,100.0);(116.05526,11.0);(117.05807,1.1);(128.06218,2.5);(129.06967,2.2);(130.07137,1.3);(140.052,3.9);(141.05888,5.7);(142.06454,9.9);(154.06815,2.3);(155.07625,3.2);(156.08081,4.4);(167.0612,4.0);(168.07004,17.3);(169.07509,1.4);(181.07765,3.9);(182.08357,14.4);(183.0918,84.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05482,8.0);(116.05573,1.1);(168.06781,2.2);(182.0838,1.2);(183.09164,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.09192,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03017,5.2);(101.03977,9.3);(113.03429,4.0);(115.05404,100.0);(116.05121,6.7);(117.06111,4.8);(128.05139,5.7);(129.07509,5.5);(130.06323,2.9);(140.05096,5.1);(141.06027,3.4);(142.06799,5.1);(154.06448,7.1);(155.06464,2.7);(167.0694,4.1);(168.05867,4.1);(181.06633,3.1);(182.08516,2.7);(183.08963,8.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (63.02049,1.8);(65.0146,2.5);(74.0187,1.5);(75.02209,2.2);(89.04335,1.7);(90.04472,1.5);(93.05701,3.8);(104.03618,2.0);(114.05183,4.4);(115.05527,100.0);(116.05827,3.7);(117.05283,3.8);(128.05818,4.3);(129.07439,1.5);(130.05847,2.0);(140.04771,15.1);(141.05617,1.5);(142.0675,2.0);(154.06523,19.6);(156.07874,4.0);(167.05386,3.1);(168.07086,5.6);(170.06874,1.5);(179.05586,3.4);(181.07518,3.2);(182.0762,8.8);(183.09256,11.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (75.021,1.8);(76.03242,1.7);(89.04099,2.4);(113.03838,2.1);(115.05525,100.0);(116.05535,7.0);(117.05957,2.4);(126.05244,2.5);(127.04475,2.6);(128.0672,4.0);(138.03661,4.5);(140.05135,4.7);(141.04256,2.5);(142.05022,2.5);(154.06525,4.7);(155.07521,4.5);(166.04901,2.5);(167.07364,1.7);(168.06819,10.1);(181.06807,4.9);(182.08672,2.1);(183.09134,13.5) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.09193,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05424,8.0);(142.06476,1.7);(168.06755,2.1);(182.08539,1.7);(183.092,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05463,100.0);(116.05712,9.7);(117.06396,2.1);(128.0674,1.3);(129.06837,3.1);(140.0518,4.0);(141.05887,3.0);(142.06567,11.0);(143.07123,2.4);(154.06464,2.5);(155.07423,2.1);(157.08517,1.1);(167.06583,3.1);(168.06952,17.7);(169.0685,2.6);(181.07729,3.2);(182.08653,13.3);(183.09309,80.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (114.0481,1.4);(115.05489,100.0);(116.05823,11.1);(127.05812,1.2);(128.06035,3.5);(129.06787,2.9);(140.05049,6.8);(141.05629,1.8);(142.0665,11.8);(143.07047,1.6);(154.0647,4.9);(156.08028,3.0);(166.06157,1.3);(167.06015,2.7);(168.06923,22.8);(169.07509,1.9);(181.07256,2.3);(182.08453,14.7);(183.09238,88.7) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (181.0771,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03809,1.6);(115.05459,100.0);(116.05634,11.7);(128.06192,2.5);(129.07166,1.6);(130.07468,1.1);(140.04842,3.5);(141.05821,3.3);(142.06467,8.3);(154.06496,3.3);(155.07587,1.1);(156.08363,2.8);(166.06975,1.3);(167.06131,5.9);(168.07019,18.7);(169.07246,1.7);(181.07646,2.9);(182.08182,9.2);(183.09219,84.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05447,7.8);(168.0697,1.7);(182.0867,2.1);(183.09192,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.09201,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.04111,2.0);(89.04527,9.5);(102.03588,2.2);(113.03693,2.1);(114.03712,3.8);(115.05406,100.0);(116.05848,12.7);(127.05148,2.9);(128.06046,2.7);(139.05052,1.7);(140.04408,2.4);(141.05798,4.1);(142.00743,1.7);(152.0471,3.6);(154.05286,2.4);(155.07001,2.2);(167.06062,2.0);(168.06775,14.5);(181.06505,3.0);(182.07649,6.4);(183.10689,3.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (165.04179,100.0);(181.0748,67.97) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.0909,100.0);(184.0942,5.35) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.092,100.0);(183.201,1.82);(184.105,1.24) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (71.75619,2.4);(79.29543,2.1);(87.01886,2.4);(89.0429,20.5);(90.04539,1.9);(114.04865,9.1);(115.05566,100.0);(116.06162,11.2);(117.0609,7.2);(127.04389,2.2);(128.0634,5.2);(129.05304,5.2);(140.05597,7.6);(141.05814,7.2);(142.05977,4.2);(152.5479,2.1);(154.08052,5.1);(155.06108,3.3);(167.05899,2.2);(168.06537,5.4);(169.07513,3.1);(179.05856,3.3);(181.0619,2.2);(183.08641,6.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.09097,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.059,9.12);(142.071,6.28);(156.088,1.09);(167.072,1.34);(168.077,5.66);(182.095,3.95);(183.092,100.0);(183.198,1.12);(184.103,2.4) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (168.0676,1.25);(183.0909,100.0);(184.0942,6.95) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05421,7.1);(142.06602,1.2);(168.06921,2.3);(182.08987,1.1);(183.09233,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (183.09198,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05495,6.9);(142.06699,1.5);(168.0679,2.5);(182.08224,1.9);(183.09212,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05434,100.0);(116.05801,11.4);(129.07008,2.2);(140.05473,1.8);(141.05736,4.4);(142.06493,6.7);(154.06877,4.2);(155.07056,1.5);(156.08569,2.4);(166.06544,1.3);(167.0623,4.8);(168.06821,22.7);(169.06905,2.2);(181.07768,2.7);(182.08598,14.6);(183.09221,73.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (50.5879,1.85);(51.3934,2.13);(52.1316,2.39);(53.7349,2.11);(54.5913,1.86);(59.6152,1.99);(62.4742,2.25);(87.4933,2.05);(95.0521,2.07);(98.1283,1.71);(109.814,2.45);(115.0536,9.8);(142.0645,7.69);(156.0815,2.42);(166.064,4.25);(167.0598,4.75);(168.0676,25.58);(183.091,100.0);(184.0946,21.3);(188.4355,2.15);(188.4515,2.31) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0536,12.48);(116.0566,1.46);(140.0483,1.19);(141.0557,1.02);(142.064,6.75);(156.0791,1.22);(167.0592,1.32);(168.0669,9.32);(181.0742,1.13);(182.0827,7.19);(183.0908,100.0);(184.0939,10.78) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.052,32.63);(116.055,3.1);(128.059,2.2);(129.067,2.7);(140.048,4.0);(141.055,3.4);(142.063,11.71);(143.068,1.4);(154.063,2.9);(155.071,1.6);(156.079,3.2);(166.063,1.6);(167.062,4.8);(168.066,27.43);(169.069,2.6);(181.074,4.4);(182.082,21.82);(183.089,100.0);(184.092,11.31);(185.069,1.3) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0119150481);(41.03912516,0.0000113031);(42.03437413,0.0013204668);(44.05002419,0.0028798316);(51.0234751,0.0486395231);(53.03912516,0.0518319847);(54.03437413,0.0017833696);(65.03912516,0.000305076);(90.03437413,0.0003229367);(92.05002419,0.028885229);(103.0547752,0.000417875);(104.0500242,0.0017405321);(106.0656743,0.0001153249);(114.0343741,0.0001790788);(116.0500242,0.0071007377);(128.0500242,0.0004985795);(130.0656743,0.1500493139);(131.0609232,0.0851300263);(133.0765733,0.0139423387);(140.0500242,1.102548687);(141.0452732,0.0000728873);(142.0656743,1.741418759);(154.0656743,1.012639692);(155.0609232,0.1825815077);(156.0813243,2.946682246);(157.0765733,0.2204103399);(166.0656743,1.723923764);(167.0609232,0.3102773182);(183.0922234,90.35237622) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0537254655);(41.03912516,0.0108594468);(42.03437413,0.0166029276);(44.05002419,0.0044054172);(51.0234751,0.0568364803);(53.03912516,0.0252956345);(54.03437413,0.2072214174);(65.03912516,0.0020678284);(90.03437413,0.0001141278);(92.05002419,0.3486541015);(103.0547752,0.063083599);(104.0500242,0.0092188891);(106.0656743,0.0004722332);(114.0343741,0.000876802);(116.0500242,0.5577267255);(128.0500242,0.02667124);(130.0656743,0.2804262965);(131.0609232,0.1450420578);(133.0765733,0.0194729447);(140.0500242,0.9987841908);(141.0452732,0.0001355192);(142.0656743,1.111943756);(154.0656743,3.571560328);(155.0609232,0.8658363014);(156.0813243,7.777682376);(157.0765733,2.218128817);(166.0656743,1.560935039);(167.0609232,0.5353869666);(183.0922234,79.53083307) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.492623392);(41.03912516,0.1385022391);(42.03437413,0.1838133768);(44.05002419,0.2125036111);(51.0234751,2.467948177);(53.03912516,0.9587692068);(54.03437413,0.1106180754);(65.03912516,0.3022655172);(90.03437413,0.8023126984);(92.05002419,0.9701182464);(103.0547752,3.595124418);(104.0500242,1.24893918);(106.0656743,0.2216995122);(114.0343741,1.325450119);(116.0500242,3.974308156);(128.0500242,0.8019800642);(130.0656743,3.697342972);(131.0609232,0.7908814739);(133.0765733,0.4319975207);(140.0500242,20.99665404);(141.0452732,0.1035940296);(142.0656743,16.45693788);(154.0656743,6.00772003);(155.0609232,1.383406729);(156.0813243,8.149248342);(157.0765733,2.114554915);(166.0656743,5.031616947);(167.0609232,11.49051907);(183.0922234,3.53855006) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0245221972);(40.01872406,0.0493696984);(42.03437413,0.0232749239);(51.0234751,0.0169665584);(66.03437413,0.0248272546);(90.03437413,0.0106397615);(102.0343741,0.0000210821);(114.0343741,0.0203345996);(116.0500242,0.0018159399);(128.0500242,0.0045486861);(129.0452732,0.0999271425);(131.0609232,0.0153195373);(138.0343741,0.0175120975);(139.0296231,0.0000251667);(140.0500242,0.4794518209);(152.0500242,0.0157475825);(153.0452732,0.0197725145);(154.0656743,0.0825132048);(155.0609232,0.2498161103);(164.0500242,0.0377409644);(165.0452732,0.3308378377);(181.0765733,98.47501532) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.0621295151);(40.01872406,0.1204594512);(42.03437413,0.0363720636);(51.0234751,0.0192550416);(66.03437413,0.0116814049);(90.03437413,0.100050028);(102.0343741,0.0002166324);(114.0343741,0.0775035433);(116.0500242,0.0844839929);(128.0500242,0.0283809954);(129.0452732,0.1823565704);(131.0609232,0.0799229475);(138.0343741,0.0246730644);(139.0296231,0.0049025679);(140.0500242,0.0841030973);(152.0500242,0.1077092463);(153.0452732,0.4347109873);(154.0656743,0.4514576718);(155.0609232,1.759645562);(164.0500242,0.0498355076);(165.0452732,0.4212553174);(181.0765733,95.85889479) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.4633632235);(40.01872406,1.031123915);(42.03437413,0.1568698007);(51.0234751,0.2195161325);(66.03437413,0.239748916);(90.03437413,0.7309909639);(102.0343741,0.1702048715);(114.0343741,1.960077639);(116.0500242,0.281571797);(128.0500242,2.583099004);(129.0452732,4.734001813);(131.0609232,2.005152981);(138.0343741,3.436201764);(139.0296231,1.194958299);(140.0500242,2.288635249);(152.0500242,1.900077201);(153.0452732,4.838183568);(154.0656743,4.066122596);(155.0609232,16.31222007);(164.0500242,0.8205025978);(165.0452732,25.66548466);(181.0765733,24.90189293) |
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