Esculetin
precursor
Showing entry for Esculetin
Identification
- PhytoHub ID
- PHUB000239
- Name
- Esculetin
- Systematic Name
- Not Available
- Synonyms
- 6,7-dihydroxy-2H-1-benzopyran-2-one
- 6,7-Dihydroxycoumarin
- Aesculetin
- Cichorigenin
- Esculetol
- CAS Number
- Not Available
- Average Mass
- 178.143
- Monoisotopic Mass
- 178.026608673
- Chemical Formula
- C9H6O4
- IUPAC Name
- 6,7-dihydroxy-2H-chromen-2-one
- InChI Key
- ILEDWLMCKZNDJK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
- SMILES
OC1=C(O)C=C2C=CC(=O)OC2=C1
- Structure
Structure for Esculetin
Calculated Properties
- Solubility (ALOGPS)
- 4.60e+00 g/l
- LogS (ALOGPS)
- -1.59
- LogP (ALOGPS)
- 1.38
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 66.76
- Refractivity
- 45.510400000000004
- Polarizability
- 16.308798219269406
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.265690100804251
- pKa (strongest acidic)
- 7.9149077763827895
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 490095
- PubChem
- 5281416
- Chemistry Dashboard
- DTXSID3075383
- KNApSAcK
- C00002471
- MetaboLights
- MTBLC490095
- Phenol-Explorer
- 639
- FooDB (Compounds)
- FDB002775
- PeakForestCompound
- 000212
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
- Hydroxycoumarins
- Direct Parent Name
- 6,7-dihydroxycoumarins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "7-hydroxycoumarins", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["a coumarin", "coumarins", "hydroxycoumarin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "6,7-dihydroxycoumarin", "7-hydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (38.0,4.3);(39.0,6.7);(40.0,1.9);(42.0,4.3);(43.0,1.8);(47.0,2.8);(49.0,1.7);(50.0,1.08);(51.0,14.1);(52.0,6.1);(53.0,9.6);(54.0,0.16);(55.0,1.8);(61.0,2.0);(62.0,2.3);(63.0,0.29);(64.0,1.3);(65.0,5.1);(66.0,7.3);(69.0,1.7);(70.0,1.8);(74.0,2.1);(75.0,10.3);(76.0,1.04);(77.0,2.4);(79.0,7.5);(80.0,4.6);(81.0,0.31);(89.0,2.2);(93.0,1.2);(94.0,7.8);(104.0,0.58);(105.0,1.1);(108.0,1.4);(109.0,1.1);(121.0,0.61);(122.0,2.9);(132.0,3.1);(149.0,2.7);(150.0,7.24);(151.0,6.7);(177.0,3.2);(178.0,99.99);(179.0,1.03);(180.0,1.3) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (38.0,4.3);(39.0,6.7);(40.0,1.9);(42.0,4.3);(43.0,1.8);(47.0,2.8);(49.0,1.7);(50.0,1.08);(51.0,14.1);(52.0,6.1);(53.0,9.6);(54.0,0.16);(55.0,1.8);(61.0,2.0);(62.0,2.3);(63.0,0.29);(64.0,1.3);(65.0,5.1);(66.0,7.3);(69.0,1.7);(70.0,1.8);(74.0,2.1);(75.0,10.3);(76.0,1.04);(77.0,2.4);(79.0,7.5);(80.0,4.6);(81.0,0.31);(89.0,2.2);(93.0,1.2);(94.0,7.8);(104.0,0.58);(105.0,1.1);(108.0,1.4);(109.0,1.1);(121.0,0.61);(122.0,2.9);(132.0,3.1);(149.0,2.7);(150.0,7.24);(151.0,6.7);(177.0,3.2);(178.0,99.99);(179.0,1.03);(180.0,1.3) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,1.002168851);(41.00219012,1.202812863);(42.01001472,1.137863706);(108.020578,4.031205086);(109.0284026,2.150179209);(120.020578,1.386716463);(122.0362272,1.058914202);(124.0154921,2.060220791);(125.0233167,1.571179437);(126.0311413,1.266277554);(130.0049288,2.471543285);(131.0127534,1.355658309);(132.020578,3.282576414);(133.0284026,2.383892158);(133.9998429,1.941353938);(134.0362272,9.594577249);(136.0154921,3.740645369);(137.0233167,2.131232036);(145.9998429,4.903830537);(147.0076675,3.087993245);(148.0154921,6.861805403);(149.0233167,9.079075839);(149.994757,2.076403824);(150.0311413,12.16502793);(151.034536,1.114026773);(152.0104062,1.060281723);(160.0154921,1.168820428);(161.0233167,0.974906926);(177.0182308,1.315551881);(178.0260554,11.26167329);(179.0294489,1.161585281) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.112338996);(41.00219012,1.503214945);(53.00219012,0.9011516999);(73.04679982,10.58608315);(74.04796012,0.9058112932);(97.01041552,0.8953118591);(99.02606472,1.134429067);(113.0417139,1.379188593);(115.0573631,2.265466074);(206.0393667,1.561158582);(207.0471913,0.957758259);(208.0550159,1.379949617);(209.0628405,1.526094096);(220.0550159,2.259235444);(221.0628405,4.215605978);(235.0421054,3.023129851);(248.04993,0.967523959);(249.0577546,2.891517974);(250.0655792,2.342542012);(251.0734038,1.861553889);(263.091801,2.707057568);(276.0996256,0.8962785577);(278.1152748,0.9100701757);(279.0867151,3.722432678);(280.0885781,0.9334544249);(293.1023643,1.264998722);(294.1101889,1.188680047);(306.0738046,0.9647498446);(307.0816292,4.417968248);(308.0835593,1.158980819);(322.105103,1.072266326) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.01510062,0.8693152379);(41.00219012,1.048393556);(108.020578,2.878866804);(109.0284026,1.532302448);(119.0127534,0.9093462442);(120.020578,1.026686185);(121.0284026,1.098375824);(122.0362272,0.9506716717);(124.0154921,2.449922707);(125.0233167,1.628883332);(126.0311413,1.319749272);(130.0049288,2.23296578);(131.0127534,0.9938487758);(132.020578,3.050821129);(133.0284026,2.739927059);(133.9998429,2.131589828);(134.0362272,7.029394222);(136.0154921,2.99289404);(137.0233167,1.755024058);(145.9998429,3.880255455);(147.0076675,2.419289465);(148.0154921,4.932031486);(149.0233167,2.93939673);(149.994757,1.250888038);(150.0311413,8.923742545);(151.034536,0.8172022431);(152.0104062,0.8631463992);(160.0154921,1.40175221);(161.0233167,1.223526626);(178.0260554,8.134534552);(179.0294489,0.8390365582) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (177.0193,100.0);(178.0228,10.599364);(179.0241,1.118281) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (105.0349,9.088735);(121.0294,1.16001);(133.0294,29.998804);(134.0326,2.965798);(139.0397,1.040421);(149.0245,7.994499);(177.0194,100.0);(178.0228,11.319062);(179.0243,1.698158) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (89.0402,16.473988);(93.035,12.68465);(95.05,6.615286);(97.0293,3.757225);(105.035,62.941554);(106.038,5.330764);(107.0137,5.009634);(109.0294,3.532434);(121.0295,33.172768);(125.0246,8.831085);(131.0136,3.692999);(133.0294,100.0);(134.0332,10.019268);(139.0403,13.166346);(148.0164,3.371869);(149.0245,65.510597);(150.0284,6.518947);(177.0195,75.272961);(178.023,8.766859) | |
| LC-MS/MS | LC-ESI-ITFT | negative | Not Available | View Spectrum | (89.0398,0.242411);(105.0347,0.739942);(133.0297,3.183532);(149.0247,0.374582);(177.0194,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (77.0411,3.564356);(79.0206,1.282349);(81.0363,3.334585);(89.0412,12.591328);(93.0361,4.12086);(105.0357,19.836122);(107.0145,3.068966);(121.0304,3.26801);(133.0306,30.839877);(149.0251,5.926938);(177.0188,100.0);(177.2365,1.476955);(177.353,4.199385);(178.0287,1.061796) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (65.0044,3.332673);(65.0418,7.39934);(67.0193,8.719472);(68.9981,3.037624);(75.0246,5.380198);(77.0404,42.69967);(79.0197,40.244224);(81.0352,29.485149);(82.0074,6.355776);(89.0397,100.0);(91.0192,3.781518);(93.0346,48.580858);(95.0125,3.492409);(103.0186,5.174917);(104.0265,6.765677);(105.0347,70.693069);(107.014,20.778878);(109.0303,3.89571);(121.0292,27.313531);(131.0141,3.863366);(133.0288,41.59736);(149.0237,17.623762);(177.0188,9.029703) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (105.0329,4.329178);(121.0309,0.455703);(131.0081,0.455703);(133.0301,7.65313);(133.059,0.281464);(149.0274,0.696958);(176.0134,1.353706);(177.019,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | negative | Not Available | View Spectrum | (102.0886,2.035456);(104.0259,2.429416);(105.0349,69.468155);(105.0654,2.101116);(106.1528,1.641497);(107.0142,2.560735);(109.0308,4.333552);(121.0315,9.126724);(133.0298,94.55023);(133.0666,3.808273);(133.0891,2.035456);(149.0234,13.919895);(149.3111,1.313198);(173.9047,1.772817);(177.0206,100.0) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (89.18638,1.593707);(105.147736,4.070914);(133.124243,64.441983);(149.110951,5.045334);(177.11722,100.0) | |
| LC-MS/MS | Linear Ion Trap | negative | Not Available | View Spectrum | (89.195789,2.340778);(105.140829,6.2358);(133.117405,96.768112);(149.108516,7.453249);(177.119689,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (179.034,100.0);(180.0373,9.314229);(181.039,1.032476) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (123.0441,28.973318);(124.0473,1.981221);(133.0285,22.30641);(134.0317,1.80902);(135.0441,4.339472);(151.039,12.998477);(152.0424,1.078524);(179.0338,100.0);(180.0371,9.521824) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (95.0493,1.563988);(105.0337,12.519229);(117.0338,1.699509);(123.0442,100.0);(124.0477,7.537909);(133.0287,44.513222);(134.0321,4.036334);(135.0442,2.699436);(151.039,4.886089);(179.0339,18.086587);(180.0372,1.706835) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0374,3.668951);(89.0371,1.676331);(95.0487,5.282024);(105.0338,36.721139);(106.0377,3.215604);(123.044,100.0);(124.0474,7.548761);(133.0284,28.750659);(134.0325,3.41592);(179.0336,1.655245) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (77.0373,17.386723);(95.0491,20.864067);(105.0347,77.239199);(123.0446,100.0);(133.0291,20.28451) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (77.0387,0.10157);(79.0544,0.100858);(89.0389,0.579704);(95.0493,0.173685);(105.0338,0.55667);(107.0493,0.121233);(109.0288,0.40989);(117.0338,0.723378);(123.0443,22.703168);(133.0288,20.690329);(135.0445,4.201555);(151.0394,10.48928);(161.024,0.265498);(179.0343,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (67.0558,1.6181);(77.0398,19.710407);(89.0406,3.764706);(95.0499,2.150226);(105.0349,10.588235);(117.0358,1.665158);(123.0456,54.687783);(133.0298,37.067873);(135.0451,4.811765);(151.0402,9.58371);(179.0344,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (123.0441,12.159329);(133.0276,17.819706);(151.0389,7.756813);(179.034,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (105.0335,14.371257);(123.0438,100.0);(133.0277,58.083832);(150.029,23.952096);(179.0319,13.173653) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (109.102389,0.935817);(117.116545,1.760503);(123.115647,17.405575);(133.087012,57.511779);(135.104891,26.177947);(147.040984,0.937856);(151.094058,100.0);(152.083336,0.70992);(161.040316,2.272793);(179.101648,16.768512) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (89.153892,0.624579);(109.121912,1.080502);(117.107241,1.453192);(123.108521,17.642905);(133.083023,59.905185);(135.106285,25.290867);(147.06021,1.116833);(151.094767,100.0);(161.073276,2.180283);(179.08949,15.161887) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (50.083333,0.008792);(50.5,0.006912);(50.75,0.011456);(51.0,0.010986);(51.75,0.008588);(52.0,0.010943);(52.0,0.010943);(53.166667,0.03205);(53.916667,0.009527);(54.166667,0.007813);(55.416667,0.008302);(56.128833,0.010669);(56.567571,0.006647);(57.200934,0.00843);(58.33697,0.009459);(58.666667,0.011318);(60.333334,0.009007);(60.844559,0.010777);(61.166667,0.007136);(62.333334,0.016457);(63.107123,0.018977);(64.583334,0.008114);(64.833334,0.013636);(65.378765,0.01231);(66.416667,0.011186);(66.833334,0.012552);(67.317227,0.025209);(67.583334,0.015947);(68.362477,0.009141);(68.856215,0.007798);(69.833334,0.015014);(70.083334,0.013204);(70.416667,0.010345);(71.041663,0.020697);(71.583334,0.007307);(71.86456,0.010142);(72.278756,0.00921);(74.292071,0.014256);(74.666667,0.013734);(75.500001,0.007586);(76.333334,0.007007);(77.166667,0.009124);(77.750001,0.012816);(78.166668,0.007645);(78.416668,0.007219);(78.940995,0.008934);(79.250001,0.010084);(80.147064,0.009629);(80.500001,0.018114);(81.189539,0.01723);(81.794558,0.014109);(82.250001,0.015516);(83.083334,0.018429);(83.143898,0.018429);(83.994216,0.018143);(84.602657,0.008328);(85.249478,0.013073);(85.750001,0.008594);(86.083334,0.017098);(87.250001,0.019181);(87.750001,0.010469);(88.083334,0.012233);(88.750001,0.008332);(89.130231,0.056874);(90.373365,0.026938);(91.347983,0.009675);(91.833335,0.008424);(92.072825,0.014832);(92.916023,0.011465);(93.250001,0.013392);(93.416668,0.012967);(94.666668,0.009573);(95.250001,0.032101);(95.666668,0.00685);(97.166668,0.010658);(97.416668,0.019268);(98.000001,0.010268);(98.269759,0.023254);(99.280289,0.007916);(100.416668,0.027433);(101.371919,0.007037);(102.333335,0.007459);(102.666668,0.008156);(102.916668,0.012236);(103.292239,0.014097);(104.916668,0.013303);(106.278444,0.019876);(106.750002,0.018803);(107.000002,0.015773);(107.250002,0.020571);(108.666668,0.008491);(109.083335,0.016784);(109.333335,0.011965);(110.083335,0.011887);(110.333335,0.013969);(111.833335,0.009814);(112.166669,0.018077);(113.083335,0.021371);(113.906516,0.01676);(115.583335,0.006971);(115.679101,0.008976);(116.833335,0.026295);(116.994524,0.046018);(117.500002,0.010322);(118.25524,0.019693);(119.000002,0.009354);(119.074083,0.009354);(119.750002,0.019281);(120.916669,0.01378);(121.166669,0.010456);(122.250002,0.02584);(123.094569,0.026384);(124.100013,0.044928);(125.364075,0.017008);(126.833336,0.007992);(127.000002,0.009764);(127.99057,0.011851);(128.868957,0.01082);(130.416669,0.011964);(132.083336,0.018412);(132.157854,0.018412);(132.416669,0.006747);(132.883473,0.044836);(133.166669,0.056783);(134.202663,0.015074);(134.96538,0.031105);(135.250003,0.033363);(136.000003,0.038043);(136.250003,0.035797);(136.750003,0.016847);(137.083336,0.031133);(137.083336,0.031133);(138.023323,0.043492);(138.416669,0.025099);(138.916669,0.045856);(139.166669,0.093317);(140.076611,0.286011);(140.916669,0.018341);(141.166669,0.008504);(141.847465,0.018346);(142.166669,0.008129);(143.027296,0.0222);(143.620037,0.007289);(144.022823,0.012448);(146.186526,0.007633);(146.918358,0.112313);(147.954999,0.156687);(149.031389,0.040281);(149.97481,0.048188);(150.91667,0.045576);(151.197686,0.06383);(151.583336,0.016983);(152.119666,0.190833);(153.070442,0.112889);(153.750003,0.010076);(154.087838,0.074495);(154.750003,0.020561);(155.143547,0.056576);(155.91667,0.026994);(156.16667,0.043625);(156.500003,0.025549);(156.833337,0.007289);(157.083337,0.017562);(157.699427,0.016837);(158.91667,0.00778);(160.000003,0.032395);(160.333337,0.016372);(160.66667,0.011837);(161.250003,0.009222);(161.91667,0.009708);(162.16667,0.013386);(163.022379,0.149901);(163.992746,1.009877);(164.583337,0.024516);(165.038788,0.297103);(166.024962,0.514023);(167.112245,0.878557);(168.106582,1.307386);(168.91667,0.052599);(169.16667,0.032975);(170.41667,0.007904);(171.16667,0.019968);(171.500004,0.010262);(171.91667,0.008315);(172.583337,0.006653);(173.376525,0.007427);(174.583337,0.007485);(175.083337,0.006973);(175.66667,0.010989);(175.91667,0.018321);(176.128065,0.033174);(177.061702,0.742778);(178.01894,0.912865);(179.105399,0.136334);(179.583337,0.009517);(180.087802,0.138651);(181.105795,0.291864);(181.916268,0.118939);(182.916671,0.036254);(183.583337,0.016186);(183.833337,0.024918);(184.833337,0.008526);(185.117302,0.030438);(185.916671,0.031148);(187.057499,0.009271);(187.416671,0.01401);(189.833338,0.010498);(190.250004,0.009226);(191.666671,0.006734);(192.155888,0.00713);(193.795328,0.009098);(194.500004,0.034805);(194.833338,0.07974);(195.083338,0.165921);(196.058322,0.126118);(196.666671,0.027967);(197.143819,0.062356);(198.539128,0.008303);(199.707327,0.009696);(200.000004,0.019444);(200.250004,0.007582);(201.250005,0.014937);(201.750005,0.010359);(204.750005,0.012731);(205.666671,0.010318);(207.416671,0.007149);(207.666671,0.006968);(208.583338,0.016259);(208.916671,0.014407) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (52.25,0.011828);(53.833333,0.008997);(54.916667,0.007415);(55.844263,0.019063);(56.166667,0.01598);(56.980612,0.016559);(57.75,0.007394);(58.0,0.01028);(58.521424,0.02031);(60.333334,0.008764);(60.666667,0.015328);(61.0,0.018497);(61.333334,0.010507);(61.916667,0.014223);(63.333334,0.014314);(65.333334,0.012039);(65.75,0.010049);(66.0,0.012874);(67.083334,0.010474);(67.500001,0.024361);(68.583334,0.025798);(68.833334,0.009771);(69.416667,0.007202);(70.166667,0.011313);(70.500001,0.010646);(71.500001,0.012589);(73.250001,0.010534);(74.416667,0.013554);(75.333334,0.020312);(76.226878,0.009725);(76.833334,0.011543);(79.056737,0.034227);(82.000001,0.008651);(82.250001,0.010173);(82.750001,0.011497);(83.000001,0.010184);(83.250001,0.007668);(84.083334,0.011164);(84.333334,0.01986);(84.916668,0.007316);(85.52778,0.007302);(87.000001,0.013805);(87.250001,0.02012);(88.046215,0.011041);(89.211648,0.062964);(89.666668,0.010976);(89.916668,0.013805);(90.338239,0.016846);(90.750001,0.008849);(92.485476,0.009563);(93.000001,0.008185);(93.250001,0.012744);(94.833335,0.010526);(94.956762,0.010526);(95.4393,0.018311);(95.750001,0.030276);(96.000001,0.015854);(96.430375,0.007703);(97.178687,0.008241);(98.136256,0.037846);(98.333335,0.02888);(98.750001,0.010178);(100.276197,0.021272);(100.500002,0.012018);(102.333335,0.008395);(103.037191,0.011527);(104.833335,0.023607);(104.93908,0.023607);(105.333335,0.013138);(105.583335,0.00797);(106.166668,0.010178);(106.916668,0.020434);(107.166668,0.026437);(107.874837,0.018497);(108.250002,0.014418);(109.250002,0.009865);(109.431197,0.020917);(109.873514,0.008627);(110.666668,0.008342);(110.916668,0.007211);(111.250002,0.018396);(112.000002,0.015175);(112.114281,0.018372);(113.862398,0.00962);(114.260123,0.015122);(116.274479,0.010434);(116.916669,0.029085);(117.05322,0.047604);(118.000002,0.023313);(118.250002,0.016842);(118.750002,0.007732);(119.833335,0.023543);(121.250002,0.036938);(121.500002,0.008406);(121.876028,0.015996);(122.416669,0.012129);(122.833336,0.037708);(123.250002,0.033829);(124.191742,0.041952);(124.666669,0.016737);(125.333336,0.036871);(126.02845,0.011851);(127.000002,0.009177);(127.510266,0.022724);(128.000002,0.016999);(128.583336,0.00781);(130.444745,0.014905);(131.000002,0.015328);(132.083336,0.008081);(133.151181,0.04542);(133.77208,0.038843);(134.250003,0.034695);(134.995389,0.04956);(135.500003,0.009333);(135.94084,0.021727);(136.352047,0.014938);(136.583336,0.012367);(137.084007,0.02494);(137.583336,0.008024);(137.916669,0.034186);(138.112646,0.033417);(138.988826,0.095869);(139.250003,0.046116);(140.104846,0.290127);(140.916669,0.019888);(141.083336,0.031561);(141.905556,0.009133);(145.333336,0.008576);(145.333336,0.008576);(147.02623,0.038935);(147.467587,0.024654);(147.66667,0.011017);(148.028795,0.081766);(148.750003,0.011476);(149.062026,0.081702);(149.583336,0.029845);(149.833336,0.05929);(150.083336,0.051867);(151.111038,0.082318);(151.500003,0.01085);(152.124367,0.206358);(153.000003,0.102696);(153.333336,0.071229);(153.91667,0.015627);(154.16667,0.027633);(154.66667,0.012151);(155.0884,0.046891);(155.500003,0.021907);(156.000003,0.021485);(156.000003,0.021485);(157.000003,0.022806);(160.171011,0.016309);(161.704924,0.009182);(162.026853,0.028467);(162.250003,0.020206);(162.66667,0.015438);(162.833337,0.023758);(163.16667,0.04844);(164.020013,1.120501);(165.091037,0.155764);(166.016318,0.445975);(167.120992,0.903193);(168.090112,1.426184);(168.66667,0.00952);(169.180533,0.035941);(170.083337,0.011489);(170.333337,0.010908);(172.833337,0.025817);(174.333337,0.007355);(174.500004,0.008192);(175.095322,0.02953);(175.750004,0.015616);(176.117056,0.038877);(177.05401,0.326617);(178.023681,1.239238);(179.172963,0.122404);(179.583337,0.015486);(180.152348,0.118932);(180.583337,0.028079);(181.142363,0.347187);(181.833337,0.089017);(182.333337,0.015933);(182.583337,0.021391);(183.348102,0.022241);(184.077471,0.026299);(185.333337,0.017018);(186.166671,0.01051);(187.000004,0.010092);(187.433096,0.033209);(187.833337,0.008917);(188.500004,0.017432);(189.583337,0.020327);(191.416671,0.016591);(191.666671,0.009109);(192.036835,0.017616);(193.250004,0.035334);(193.750004,0.007936);(193.916671,0.014213);(195.000004,0.10191);(195.250004,0.111871);(195.750004,0.040767);(196.083338,0.134937);(196.750004,0.016762);(197.166671,0.054535);(198.500004,0.009565);(200.750004,0.008634);(201.250005,0.008593);(202.79838,0.010288);(203.833338,0.01165);(204.653167,0.028888);(205.287179,0.009529);(206.416671,0.015152);(208.583338,0.016042) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (77.013237,0.740219);(77.037727,16.112482);(81.034119,0.509145);(89.037148,2.295069);(90.041527,2.013081);(95.049576,5.616261);(96.048073,0.755885);(100.999611,0.544394);(105.003418,1.42169);(105.042053,28.664865);(106.039604,2.005248);(106.625458,0.305487);(107.047646,0.822465);(109.026802,0.853797);(112.352501,1.210199);(114.371231,0.900795);(122.939156,0.426899);(123.043533,100.0);(123.385521,0.485646);(124.04174,1.930835);(131.172073,0.387734);(132.942612,0.830298);(132.998001,0.540477);(133.02774,41.424823);(133.198792,0.411233);(134.034851,3.141033);(135.046051,2.475228);(142.969437,0.46998);(151.039856,9.066698);(159.008453,0.775467);(179.032745,92.785807);(179.203415,1.022207);(179.998047,0.622724);(180.040115,1.72326);(180.952332,0.579642);(1459.224609,1.116203);(1577.47522,0.798966) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (151.04192,1.2);(179.03352,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (123.0443,22.7);(133.0288,20.69);(135.0445,4.2);(151.0394,10.49);(179.0343,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0406,1.9);(105.03461,3.5);(117.0313,2.6);(123.04321,24.7);(133.02921,14.1);(135.0437,1.7);(151.04114,6.7);(179.03397,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.0335,1.2);(89.03792,3.2);(105.03452,5.01);(107.009,1.1);(124.10848,1.3);(133.02553,13.51);(134.02963,1.1);(149.01721,1.0);(177.01942,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03629,100.0);(93.02995,44.04);(105.02943,51.95);(106.03735,59.96) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (177.0193,100.0);(178.0228,10.6);(179.0241,1.12) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (123.04817,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (178.02486,1.1);(179.0341,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (77.03812,59.3);(78.04171,63.0);(89.03666,100.0);(93.02911,37.0);(133.02994,46.3) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (81.03121,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (50.77945,3.2);(77.03959,29.7);(83.01139,5.3);(95.04576,3.3);(105.03481,17.0);(107.54291,2.8);(123.04436,100.0);(133.03018,12.4);(134.03673,6.5);(149.02902,3.1);(150.02621,2.7);(151.04547,2.7);(179.0385,6.4) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (68.99761,100.0);(77.03764,73.2);(78.04639,56.1);(79.01485,48.8) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (76.99091,6.2);(77.03812,23.5);(79.05391,11.6);(96.05424,4.0);(96.93907,5.3);(103.99478,3.1);(105.03653,21.5);(123.04309,100.0);(124.04469,6.4);(133.0271,9.4);(179.03702,8.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0349,9.11);(121.0294,1.2);(133.0294,30.03);(134.0326,3.0);(139.0397,1.0);(149.0245,8.01);(177.0194,100.0);(178.0228,11.31);(179.0243,1.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (67.04568,3.1);(68.05528,5.2);(77.03924,12.0);(78.04707,5.2);(105.03043,8.6);(107.0578,6.5);(117.03763,7.2);(121.02705,7.2);(123.04276,100.0);(124.05236,9.0);(125.05436,3.4);(132.01872,4.1);(133.02687,17.3);(134.02768,3.5);(135.04601,4.9);(151.04082,6.0);(179.03162,6.1) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03598,1.3);(105.03545,2.1);(123.04369,12.0);(133.0289,14.6);(134.0318,2.0);(151.04102,3.4);(179.03215,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (133.02863,5.2);(149.02878,1.1);(177.01784,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (89.03629,100.0);(93.02995,44.0);(105.02943,52.0);(106.03735,60.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (41.00323,3.11);(77.03889,2.57);(89.04038,22.37);(105.03391,64.04);(107.01665,5.08);(121.02398,8.13);(133.03148,100.0);(149.02391,23.31) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (65.0044,3.33);(65.0418,7.4);(67.0193,8.72);(68.9981,3.04);(75.0246,5.38);(77.0404,42.7);(79.0197,40.24);(81.0352,29.49);(82.0074,6.36);(89.0397,100.0);(91.0192,3.78);(93.0346,48.58);(95.0125,3.49);(103.0186,5.17);(104.0265,6.77);(105.0347,70.69);(107.014,20.78);(109.0303,3.9);(121.0292,27.31);(131.0141,3.86);(133.0288,41.6);(149.0237,17.62);(177.0188,9.03) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (105.0349,9.09);(121.0294,1.16);(133.0294,30.0);(134.0326,2.97);(139.0397,1.04);(149.0245,7.99);(177.0194,100.0);(178.0228,11.32);(179.0243,1.7) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (133.02638,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (89.0335,1.2);(89.03792,3.2);(105.03452,5.0);(107.009,1.1);(124.10848,1.3);(133.02553,13.5);(134.02963,1.1);(177.01942,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (105.03458,1.7);(133.02856,5.9);(149.02727,1.1);(177.01817,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (89.03429,1.4);(89.04073,2.6);(105.03136,4.9);(118.94234,1.9);(121.02502,2.8);(133.02599,16.8);(134.02884,1.8);(149.02177,1.1);(177.01656,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (89.0402,16.47);(93.035,12.68);(95.05,6.62);(97.0293,3.76);(105.035,62.94);(106.038,5.33);(107.0137,5.01);(109.0294,3.53);(121.0295,33.17);(125.0246,8.83);(131.0136,3.69);(133.0294,100.0);(134.0332,10.02);(139.0403,13.17);(148.0164,3.37);(149.0245,65.51);(150.0284,6.52);(177.0195,75.27);(178.023,8.77) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (77.03753,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (105.02963,1.6);(133.0291,6.3);(177.01781,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (81.03345,1.2);(89.03852,3.2);(105.03382,5.8);(108.01357,1.6);(121.01938,2.1);(133.02808,20.7);(134.02885,3.2);(149.02361,4.3);(177.01704,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (77.03668,13.6);(89.03789,18.9);(90.04682,17.4);(93.033,100.0);(105.03374,15.9);(133.02547,19.7);(134.03265,25.8);(177.01952,13.6) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (95.0493,1.56);(105.0337,12.52);(117.0338,1.7);(123.0442,100.0);(124.0477,7.54);(133.0287,44.51);(134.0321,4.04);(135.0442,2.7);(151.039,4.89);(179.0339,18.09);(180.0372,1.71) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03598,1.3);(105.03545,2.1);(123.04369,12.01);(133.0289,14.61);(134.0318,2.0);(150.02673,1.0);(151.04102,3.4);(179.03215,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (123.0441,28.93);(124.0473,2.0);(133.0285,22.32);(134.0317,1.8);(135.0441,4.3);(151.039,13.01);(152.0424,1.1);(179.0338,100.0);(180.0371,9.51) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (105.0329,4.33);(133.0301,7.65);(176.0134,1.35);(177.019,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (102.0886,2.04);(104.0259,2.43);(105.0349,69.47);(105.0654,2.1);(106.1528,1.64);(107.0142,2.56);(109.0308,4.33);(121.0315,9.13);(133.0298,94.55);(133.0666,3.81);(133.0891,2.04);(149.0234,13.92);(149.3111,1.31);(173.9047,1.77);(177.0206,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (123.0441,28.97);(124.0473,1.98);(133.0285,22.31);(134.0317,1.81);(135.0441,4.34);(151.039,13.0);(152.0424,1.08);(179.0338,100.0);(180.0371,9.52) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (179.03343,100.0) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (133.0297,3.18);(177.0194,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (179.034,100.0);(180.0373,9.31);(181.039,1.03) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0373,17.39);(95.0491,20.86);(105.0347,77.24);(123.0446,100.0);(133.0291,20.28) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (123.0441,12.16);(133.0276,17.82);(151.0389,7.76);(179.034,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0335,14.37);(123.0438,100.0);(133.0277,58.08);(150.029,23.95);(179.0319,13.17) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.03812,59.26);(78.04171,62.96);(89.03666,100.0);(93.02911,37.04);(133.02994,46.35) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (77.0374,3.67);(89.0371,1.68);(95.0487,5.28);(105.0338,36.72);(106.0377,3.22);(123.044,100.0);(124.0474,7.55);(133.0284,28.75);(134.0325,3.42);(179.0336,1.66) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (51.02332,1.01);(77.0387,2.51);(89.03793,1.01);(95.04881,2.01);(105.03429,14.51);(107.04447,1.01);(117.03172,2.01);(123.05096,100.0);(133.03291,56.57);(135.0509,3.16);(151.04056,13.0);(152.69044,1.01);(179.03404,65.98) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.036,2.0);(123.04402,12.3);(124.04826,2.1);(133.02971,9.1);(135.04395,2.6);(151.03822,4.7);(161.03484,1.5);(178.02559,2.1);(179.03526,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0001639345);(31.01838972,0.0032198684);(43.01838972,0.0238816841);(44.99765427,0.0287727396);(47.01330434,0.0029877928);(51.0234751,0.000154393);(55.01838972,0.0229107498);(67.01838972,0.0001142727);(71.01330434,0.0198350612);(79.01838972,0.0006622871);(81.03403978,0.0001101935);(83.01330434,0.0002828351);(91.01838972,0.0001189113);(93.03403978,0.0003405106);(103.0183897,0.0002025769);(104.9976543,0.0002349219);(105.0340398,0.0004606342);(107.0133043,0.0007382866);(109.0289544,0.0779170452);(111.008219,0.0002590489);(119.0133043,0.0004113116);(123.0446045,0.0246308263);(125.023869,0.2786431269);(131.0133043,0.0008525836);(133.0289544,0.2316494263);(135.0446045,0.19974767);(137.023869,0.5325119486);(149.023869,0.1769333968);(153.0187836,0.0866362225);(161.023869,1.15751773);(179.0344337,97.12709801) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.4238732492);(43.01838972,0.0878269119);(44.99765427,0.0161199805);(47.01330434,0.0261013683);(51.0234751,0.0801309351);(53.03912516,0.0204089826);(55.01838972,0.178048403);(71.01330434,0.035296544);(77.03912516,0.080448944);(79.01838972,0.1277375094);(79.05477522,0.0357425019);(81.03403978,0.061255332);(91.01838972,0.0188999579);(93.03403978,0.0328100818);(103.0183897,0.0863290019);(104.9976543,0.0084606893);(105.0340398,0.4551687505);(107.0133043,0.0541623257);(109.0289544,1.089236552);(119.0133043,0.0075333228);(123.0446045,0.7364913022);(125.023869,0.6011114622);(131.0133043,0.0246494579);(133.0289544,3.671863144);(135.008219,0.0081670624);(135.0446045,6.320519295);(137.023869,0.8683125103);(149.023869,11.17660276);(153.0187836,0.1316033671);(161.023869,2.579599714);(179.0344337,70.95548858) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.5463818783);(51.0234751,3.626399825);(53.03912516,2.520848105);(55.01838972,6.964317986);(67.01838972,1.853018699);(71.01330434,0.5349506528);(77.03912516,6.299007756);(79.01838972,3.078219726);(79.05477522,1.600738273);(81.03403978,1.115535496);(83.01330434,0.5383902767);(91.01838972,0.90593058);(93.03403978,5.074891893);(103.0183897,2.536182192);(104.9976543,1.183998594);(105.0340398,9.66591966);(107.0133043,2.42889184);(109.0289544,5.554515355);(111.008219,0.9266103744);(116.9976543,0.5209462963);(119.0133043,1.01780988);(123.0446045,3.662883631);(125.023869,1.208898063);(131.0133043,2.582532529);(133.0289544,3.878282808);(135.0446045,6.74796635);(137.023869,7.427148538);(149.023869,3.355028059);(153.0187836,0.5626816728);(161.023869,8.50802852);(179.0344337,3.573044492) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0080352396);(29.00273965,0.0013332256);(41.00273965,0.3340680434);(44.99765427,0.0010551256);(49.00782503,0.0006784767);(51.0234751,0.0098584091);(53.00273965,0.0452655128);(65.00273965,0.0008651936);(68.99765427,0.0123920525);(75.0234751,0.0087406039);(77.00273965,0.0002699631);(77.03912516,0.0021029472);(79.01838972,0.0006085139);(80.99765427,0.000289136);(83.01330434,0.0003316705);(89.00273965,0.0018236194);(91.01838972,0.0144979735);(101.0027397,0.0021183869);(103.0183897,0.0067808741);(104.9976543,0.0004160656);(107.0133043,0.8230446748);(108.9925689,0.0000845288);(121.0289544,0.0843912298);(123.008219,1.214797349);(131.0133043,1.117287425);(133.0289544,9.618305269);(135.008219,0.301028689);(147.008219,0.1773525082);(151.0031336,0.4119986671);(159.008219,0.0977850031);(177.0187836,85.70239362) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0256866923);(29.00273965,0.0745025178);(41.00273965,0.3320845321);(44.99765427,0.0037170772);(49.00782503,0.0121057445);(51.0234751,0.0173577606);(53.00273965,0.3028240206);(55.01838972,0.0043017432);(65.00273965,0.0108056698);(68.99765427,1.297686555);(75.0234751,0.215895113);(77.00273965,0.0064185983);(77.03912516,0.0706570457);(79.01838972,0.0119718271);(80.99765427,0.0044634745);(83.01330434,0.0030801281);(89.00273965,0.0579216283);(91.01838972,0.2384812961);(101.0027397,0.0055909465);(103.0183897,0.0674475174);(104.9976543,0.0346555637);(107.0133043,1.845787724);(121.0289544,1.260268294);(123.008219,0.2875589556);(131.0133043,4.499792082);(133.0289544,20.23709097);(135.008219,1.938174124);(147.008219,0.5852913967);(151.0031336,0.7685260012);(159.008219,0.5662519709);(177.0187836,65.21360303) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.3562432847);(41.00273965,4.983382854);(44.99765427,0.4678172421);(49.00782503,1.444782123);(51.0234751,0.9263841848);(53.00273965,3.059162655);(55.01838972,0.5248035272);(65.00273965,2.897310587);(68.99765427,1.239002416);(75.0234751,4.500886071);(77.00273965,1.286803752);(77.03912516,0.9701793805);(79.01838972,0.7492599342);(80.99765427,0.2910307603);(83.01330434,0.300653076);(89.00273965,3.112354013);(91.01838972,8.006264764);(101.0027397,1.487462996);(103.0183897,2.47373301);(104.9976543,1.516473503);(107.0133043,10.75878344);(108.9925689,0.3501782017);(121.0289544,0.6218023249);(123.008219,1.484282727);(131.0133043,14.82531527);(133.0289544,17.64873501);(135.008219,4.012517998);(147.008219,2.236762456);(151.0031336,1.357586555);(159.008219,2.218418522);(177.0187836,3.891627362) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (133.0295,14.19);(133.0295,14.19);(133.0295,14.19);(133.0295,14.19);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0);(177.01933,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837,17.8);(51.02402,29.18);(53.00329,24.83);(75.02402,24.85);(77.03967,100.0);(93.03459,17.59);(103.01894,10.64);(103.01894,10.64);(107.01385,11.36);(107.01385,11.36);(107.01385,11.36);(107.01385,11.36);(121.0295,55.83);(121.0295,55.83);(121.0295,55.83);(121.0295,55.83);(121.0295,55.83);(121.0295,55.83);(123.00877,11.4);(123.00877,11.4);(123.00877,11.4);(125.02442,15.11);(133.0295,15.84);(133.0295,15.84);(133.0295,15.84);(133.0295,15.84);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62);(147.00877,11.62) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(151.03897,6.95);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0);(179.03389,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,27.03);(53.03858,31.75);(75.02293,61.92);(77.03858,100.0);(79.01784,17.26);(79.01784,17.26);(79.05423,20.43);(81.03349,32.7);(81.03349,32.7);(93.03349,31.71);(93.03349,31.71);(105.03349,22.53);(105.03349,22.53);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(109.02841,54.43);(121.02841,82.0);(121.02841,82.0);(121.02841,82.0);(121.02841,82.0);(121.02841,82.0);(121.02841,82.0);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(123.04406,53.95);(131.01276,31.35);(131.01276,31.35);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(133.02841,59.47);(135.04406,32.31);(135.04406,32.31);(135.04406,32.31);(135.04406,32.31);(135.04406,32.31);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(149.02332,31.02);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79);(151.03897,33.79) |
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