Bergapten
precursor
Showing entry for Bergapten
Identification
- PhytoHub ID
- PHUB000237
- Name
- Bergapten
- Systematic Name
- Not Available
- Synonyms
- 5-Methoxypsoralen
- CAS Number
- Not Available
- Average Mass
- 216.192
- Monoisotopic Mass
- 216.042258738
- Chemical Formula
- C12H8O4
- IUPAC Name
- 4-methoxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- BGEBZHIAGXMEMV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
- SMILES
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
- Structure
Structure for Bergapten
Calculated Properties
- Solubility (ALOGPS)
- 1.48e-01 g/l
- LogS (ALOGPS)
- -3.16
- LogP (ALOGPS)
- 2.12
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 48.67
- Refractivity
- 56.852900000000005
- Polarizability
- 20.8768760405638
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.830371964296339
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18293
- PubChem
- 2355
- Chemistry Dashboard
- DTXSID1025560
- KNApSAcK
- C00000575
- MetaboLights
- MTBLC18293
- Phenol-Explorer
- 717
- FooDB (Compounds)
- FDB002542
- PeakForestCompound
- 000210
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
- 5-methoxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["5-methoxyfurocoumarin", "Furanocoumarins", "a coumarin", "organic heterotricyclic compound", "psoralens"]
- Substituent Names
- ["1-benzopyran", "5-methoxypsoralen", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "Furan", "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 | (51.0,16.1);(53.0,3.5);(63.0,12.2);(74.0,0.65);(88.0,4.4);(89.0,19.6);(90.0,2.2);(116.0,0.26);(117.0,4.4);(118.0,3.1);(131.0,4.4);(144.0,0.26);(145.0,38.3);(146.0,6.1);(159.0,3.9);(160.0,0.31);(173.0,78.3);(174.0,10.4);(187.0,5.2);(188.0,2.09);(201.0,37.0);(202.0,7.0);(203.0,1.3);(216.0,99.99);(217.0,13.1) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.603604);(86.0,9.209209);(87.0,13.913914);(88.0,11.411411);(89.0,63.863864);(90.0,4.704705);(91.0,0.600601);(92.0,0.500501);(93.0,1.001001);(94.0,1.401401);(95.0,0.800801);(96.0,0.1001);(97.0,0.4004);(98.0,5.405405);(99.0,2.002002);(100.0,2.702703);(101.0,5.505506);(102.0,4.404404);(103.0,2.902903);(104.0,1.601602);(107.0,0.500501);(108.0,3.203203);(109.0,0.2002);(113.0,0.2002);(114.0,0.1001);(115.0,0.4004);(116.0,4.304304);(117.0,7.907908);(118.0,2.902903);(119.0,1.801802);(123.0,0.2002);(128.0,0.1001);(129.0,3.703704);(130.0,1.401401);(131.0,7.307307);(132.0,1.101101);(135.0,1.601602);(138.0,0.1001);(144.0,2.602603);(145.0,62.862863);(146.0,7.307307);(147.0,4.604605);(148.0,0.1001);(149.0,0.1001);(156.0,0.3003);(157.0,1.601602);(158.0,1.101101);(159.0,2.202202);(160.0,1.001001);(162.0,0.1001);(170.0,0.3003);(171.0,0.3003);(172.0,0.1001);(173.0,100.0);(174.0,11.411411);(175.0,0.600601);(187.0,4.404404);(188.0,18.918919);(189.0,2.402402);(191.0,0.1001);(195.0,0.1001);(201.0,32.532533);(202.0,2.902903);(203.0,0.3003);(207.0,1.001001);(208.0,0.1001);(209.0,0.1001);(214.0,0.1001);(215.0,0.1001);(216.0,81.381381);(217.0,9.009009);(218.0,0.500501);(219.0,0.1001);(221.0,3.003003);(222.0,0.700701);(223.0,0.2002);(244.0,0.2002);(246.0,0.2002);(264.0,0.1001);(278.0,0.1001);(281.0,0.4004);(292.0,0.1001);(295.0,0.700701);(300.0,0.1001);(314.0,0.1001);(316.0,0.1001);(325.0,0.1001);(328.0,0.1001);(338.0,0.1001);(352.0,0.2002);(356.0,0.1001);(364.0,0.1001);(367.0,0.2002);(383.0,0.2002);(393.0,0.1001);(399.0,0.1001);(412.0,0.1001);(414.0,0.1001);(420.0,0.1001);(424.0,0.1001);(455.0,0.2002);(461.0,0.2002);(475.0,0.1001);(480.0,0.1001) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (51.0,16.1);(53.0,3.5);(63.0,12.2);(74.0,0.65);(88.0,4.4);(89.0,19.6);(90.0,2.2);(116.0,0.26);(117.0,4.4);(118.0,3.1);(131.0,4.4);(144.0,0.26);(145.0,38.3);(146.0,6.1);(159.0,3.9);(160.0,0.31);(173.0,78.3);(174.0,10.4);(187.0,5.2);(188.0,2.09);(201.0,37.0);(202.0,7.0);(203.0,1.3);(216.0,99.99);(217.0,13.1) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.603604);(86.0,9.209209);(87.0,13.913914);(88.0,11.411411);(89.0,63.863864);(90.0,4.704705);(91.0,0.600601);(92.0,0.500501);(93.0,1.001001);(94.0,1.401401);(95.0,0.800801);(96.0,0.1001);(97.0,0.4004);(98.0,5.405405);(99.0,2.002002);(100.0,2.702703);(101.0,5.505506);(102.0,4.404404);(103.0,2.902903);(104.0,1.601602);(107.0,0.500501);(108.0,3.203203);(109.0,0.2002);(113.0,0.2002);(114.0,0.1001);(115.0,0.4004);(116.0,4.304304);(117.0,7.907908);(118.0,2.902903);(119.0,1.801802);(123.0,0.2002);(128.0,0.1001);(129.0,3.703704);(130.0,1.401401);(131.0,7.307307);(132.0,1.101101);(135.0,1.601602);(138.0,0.1001);(144.0,2.602603);(145.0,62.862863);(146.0,7.307307);(147.0,4.604605);(148.0,0.1001);(149.0,0.1001);(156.0,0.3003);(157.0,1.601602);(158.0,1.101101);(159.0,2.202202);(160.0,1.001001);(162.0,0.1001);(170.0,0.3003);(171.0,0.3003);(172.0,0.1001);(173.0,100.0);(174.0,11.411411);(175.0,0.600601);(187.0,4.404404);(188.0,18.918919);(189.0,2.402402);(191.0,0.1001);(195.0,0.1001);(201.0,32.532533);(202.0,2.902903);(203.0,0.3003);(207.0,1.001001);(208.0,0.1001);(209.0,0.1001);(214.0,0.1001);(215.0,0.1001);(216.0,81.381381);(217.0,9.009009);(218.0,0.500501);(219.0,0.1001);(221.0,3.003003);(222.0,0.700701);(223.0,0.2002);(244.0,0.2002);(246.0,0.2002);(264.0,0.1001);(278.0,0.1001);(281.0,0.4004);(292.0,0.1001);(295.0,0.700701);(300.0,0.1001);(314.0,0.1001);(316.0,0.1001);(325.0,0.1001);(328.0,0.1001);(338.0,0.1001);(352.0,0.2002);(356.0,0.1001);(364.0,0.1001);(367.0,0.2002);(383.0,0.2002);(393.0,0.1001);(399.0,0.1001);(412.0,0.1001);(414.0,0.1001);(420.0,0.1001);(424.0,0.1001);(455.0,0.2002);(461.0,0.2002);(475.0,0.1001);(480.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.501402818);(27.02292522,1.515916818);(39.99436552,1.386670584);(41.00219012,2.56177473);(42.01001472,1.697530892);(51.99436552,1.206801995);(54.01001472,1.386314131);(144.0569623,1.046608628);(146.0362272,1.916335589);(147.0440518,1.044570743);(158.0362272,1.922812797);(159.0440518,1.378598323);(160.0518764,2.324444046);(162.0311413,1.484869829);(170.0362272,4.30424827);(171.0440518,2.110144081);(172.0518764,7.123738166);(174.0311413,3.474040693);(175.0389659,2.148231104);(186.0311413,7.204104536);(187.0389659,8.779128482);(188.0423536,1.100094604);(188.0467905,15.05064951);(189.0501816,1.888223992);(190.0260554,1.721821474);(191.03388,1.091309548);(198.0311413,2.732911722);(199.0389659,1.990150453);(215.03388,1.448641818);(216.0417046,13.5950267);(217.0450951,1.862882923) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (23.99945142,1.256053175);(25.00727602,1.727149834);(26.01510062,1.409057397);(27.02292522,1.517890112);(39.02292522,0.966492918);(39.99436552,0.9704776411);(41.00219012,1.507291693);(42.01001472,1.353522395);(146.0362272,1.214751776);(157.0284026,1.326257712);(158.0362272,1.19110677);(159.0440518,1.065886758);(160.0518764,1.673270839);(162.0311413,1.695287195);(163.0389659,1.138147788);(164.0467905,1.033922411);(170.0362272,3.790709264);(171.0440518,3.403905124);(172.0518764,5.682791792);(174.0311413,2.477845444);(175.0389659,1.72424613);(186.0311413,4.911277905);(187.0389659,2.761848021);(188.0467905,9.943184586);(189.0501816,1.247451791);(190.0260554,1.068821985);(198.0311413,2.359514786);(199.0389659,1.962167791);(215.03388,1.167408037);(216.0417046,9.628347907);(217.0450951,1.319341645) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (94.991074,216.0);(95.115265,48.0);(95.605057,184.0);(95.912788,100.0);(95.963478,200.0);(96.907524,120.0);(97.103554,228.0);(97.732185,128.0);(98.781776,156.0);(99.318596,148.0);(99.614365,164.0);(99.745514,172.0);(100.030251,352.0);(101.388191,140.0);(102.026505,168.0);(102.047752,520.0);(102.535767,220.0);(102.955406,216.0);(103.065254,232.0);(103.807388,60.0);(104.09758,176.0);(104.406471,120.0);(105.031761,168.0);(105.067192,152.0);(105.290977,60.0);(105.804222,128.0);(106.060287,160.0);(106.292038,152.0);(106.519936,208.0);(107.097946,64.0);(107.671326,116.0);(108.018578,164.0);(108.530121,48.0);(108.922371,56.0);(110.211975,164.0);(110.456581,76.0);(110.584221,168.0);(111.473442,88.0);(113.004295,148.0);(114.260323,200.0);(114.658524,120.0);(114.951263,252.0);(115.055534,560.0);(115.525436,120.0);(115.604599,100.0);(115.831551,168.0);(116.155235,300.0);(116.333351,132.0);(116.462189,148.0);(116.670631,200.0);(116.771698,68.0);(116.984718,128.0);(117.033089,152.0);(117.355286,40.0);(117.586105,120.0);(117.866852,40.0);(118.040382,2128.0);(118.130623,140.0);(118.230156,40.0);(119.014473,128.0);(119.042404,648.0);(119.132164,124.0);(119.258194,132.0);(119.924232,128.0);(120.019394,172.0);(120.109573,148.0);(120.260132,104.0);(120.419518,156.0);(120.758293,172.0);(120.925751,164.0);(120.981491,148.0);(121.562325,84.0);(122.276573,168.0);(122.68187,168.0);(124.176666,120.0);(125.497612,108.0);(126.348564,200.0);(126.386604,100.0);(126.771759,48.0);(127.013901,172.0);(127.220352,276.0);(127.595535,104.0);(127.872215,132.0);(128.020813,160.0);(129.029373,156.0);(129.21489,116.0);(130.496353,176.0);(131.022095,100.0);(131.049988,484.0);(132.052536,292.0);(133.030029,180.0);(133.885376,180.0);(134.91217,124.0);(135.002625,164.0);(136.017151,144.0);(136.605072,44.0);(140.432648,100.0);(140.548248,144.0);(140.982742,216.0);(141.955719,160.0);(143.016068,272.0);(143.04776,160.0);(143.167709,152.0);(144.894699,68.0);(145.028442,1128.0);(145.091232,52.0);(145.167953,80.0);(145.239914,80.0);(145.631149,124.0);(146.035919,3500.0);(146.179306,44.0);(146.30687,132.0);(146.550125,48.0);(147.005341,184.0);(147.040512,176.0);(147.259369,108.0);(147.394653,136.0);(147.74765,52.0);(148.231918,116.0);(149.019791,256.0);(149.061829,140.0);(149.180923,196.0);(150.025665,160.0);(151.034195,132.0);(152.866913,140.0);(153.73465,168.0);(154.980652,144.0);(155.173981,192.0);(156.01889,464.0);(156.505753,228.0);(156.752365,156.0);(157.024094,208.0);(157.211212,128.0);(157.248642,144.0);(158.041412,500.0);(158.599304,164.0);(159.052322,324.0);(159.201447,84.0);(159.362213,104.0);(160.006088,168.0);(161.061584,196.0);(161.231995,44.0);(161.5177,176.0);(161.973343,108.0);(162.024002,108.0);(162.060516,196.0);(162.350983,180.0);(163.031357,120.0);(166.05162,172.0);(167.004517,120.0);(168.484177,96.0);(170.362411,176.0);(171.272873,152.0);(171.496964,176.0);(171.942963,64.0);(173.021683,172.0);(173.064285,512.0);(173.578003,288.0);(173.714386,252.0);(173.840317,176.0);(173.879684,172.0);(173.913803,216.0);(173.932175,156.0);(173.97879,180.0);(174.031555,8996.0);(174.134354,136.0);(174.21579,80.0);(174.454926,92.0);(174.515396,96.0);(174.536438,52.0);(174.670563,92.0);(175.032425,1156.0);(175.29982,40.0);(175.518616,216.0);(175.617325,148.0);(176.035507,168.0);(176.12561,124.0);(176.186371,116.0);(177.260605,96.0);(177.485931,108.0);(177.560181,112.0);(178.02417,588.0);(178.080383,184.0);(178.168045,208.0);(179.02478,208.0);(179.181686,136.0);(179.840347,208.0);(180.497559,72.0);(181.501709,192.0);(182.132385,64.0);(183.64241,208.0);(183.769196,188.0);(184.341644,108.0);(184.609268,184.0);(184.879807,172.0);(185.953033,36.0);(189.05307,156.0);(190.975037,152.0);(191.371323,128.0);(193.137543,156.0);(194.950775,112.0);(195.159256,92.0);(196.041656,144.0);(196.1866,108.0);(196.457108,52.0);(197.918839,152.0);(199.624954,228.0);(200.816254,28.0);(201.12381,196.0);(201.293198,104.0);(201.872498,392.0);(201.90361,168.0);(201.948654,160.0);(201.99324,168.0);(202.026794,18472.0);(202.062576,192.0);(202.118607,52.0);(202.138412,36.0);(202.22049,36.0);(202.294083,84.0);(202.328735,84.0);(202.432053,108.0);(202.57608,76.0);(202.667923,72.0);(202.803955,84.0);(203.029404,1844.0);(203.153748,56.0);(203.237854,40.0);(203.317307,100.0);(203.419495,164.0);(203.772125,120.0);(204.031647,456.0);(204.220795,116.0);(204.269165,80.0);(204.37442,60.0);(204.428482,76.0);(204.468338,92.0);(204.519562,92.0);(205.03508,120.0);(206.35675,88.0);(206.40535,64.0);(207.757233,92.0);(216.848343,192.0);(216.948013,116.0);(217.049774,1192.0);(218.05101,500.0);(220.031204,112.0);(221.93663,32.0);(270.43222,112.0);(274.423615,108.0);(284.155823,128.0);(304.809662,132.0);(338.546326,76.0);(349.383698,124.0);(355.068909,60.0);(362.707947,84.0);(363.379181,56.0);(370.156342,80.0);(388.031555,80.0);(392.24588,84.0);(399.301758,36.0);(473.35022,88.0);(480.980347,56.0);(565.231628,32.0);(629.588135,140.0);(776.483154,20.0);(861.099548,204.0);(908.217102,224.0);(920.953491,192.0);(933.18866,172.0);(985.678101,68.0);(992.908508,196.0);(1001.720642,92.0);(1006.343384,196.0);(1011.046387,232.0);(1025.310303,64.0);(1027.599487,120.0);(1038.204956,156.0);(1056.251953,160.0);(1071.058105,132.0);(1074.376221,208.0);(1083.463379,144.0);(1096.783447,200.0);(1110.324219,124.0);(1111.8302,112.0);(1120.227905,248.0);(1128.603638,188.0);(1132.980835,216.0);(1142.103516,208.0);(1151.431519,128.0);(1156.360229,140.0);(1164.618408,116.0);(1172.149536,116.0);(1183.228149,168.0);(1195.012329,144.0);(1195.693604,108.0);(1210.446045,64.0);(1211.963013,224.0);(1217.567993,148.0);(1218.040283,124.0);(1250.406616,188.0);(1250.505127,44.0);(1259.050049,204.0);(1270.552246,112.0);(1271.318604,172.0);(1273.405762,160.0);(1276.390503,196.0);(1278.467651,124.0);(1279.948364,176.0);(1280.119263,228.0);(1280.980957,72.0);(1288.428711,236.0);(1288.61438,208.0);(1293.219727,112.0);(1295.532593,168.0);(1308.819458,104.0);(1323.1875,96.0);(1324.795166,216.0);(1329.174316,200.0);(1336.73877,116.0);(1345.492554,56.0);(1373.805664,152.0);(1379.868774,72.0);(1382.169067,240.0);(1382.583496,168.0);(1391.018188,128.0);(1394.984863,196.0);(1396.643066,208.0);(1399.314575,156.0);(1406.605469,144.0);(1411.117676,160.0);(1413.02478,160.0);(1416.603271,148.0);(1426.320801,132.0);(1432.687012,136.0);(1433.056152,144.0);(1436.954102,220.0);(1439.248535,208.0);(1447.452637,176.0);(1452.894653,176.0);(1455.353638,124.0);(1460.186646,144.0);(1461.982056,180.0);(1469.685913,164.0);(1475.827026,124.0);(1489.483643,160.0);(1489.621826,88.0);(1491.673584,232.0);(1495.727295,108.0);(1499.116089,160.0);(1500.1875,156.0);(1503.542725,120.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (161.058,0.1002);(173.057,0.6012);(174.029,0.3006);(189.051,0.1002);(202.024,14.62926);(203.026,1.40281);(217.047,100.0);(218.05,10.02004);(219.052,0.501) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.052,0.5005);(117.067,0.1001);(118.04,0.1001);(131.047,0.7007);(133.063,0.2002);(143.048,0.4004);(145.062,0.5005);(146.035,0.6006);(147.039,0.1001);(158.035,0.6006);(159.04,0.1001);(161.058,1.9019);(162.062,0.1001);(173.057,3.1031);(174.029,6.00601);(175.033,0.4004);(189.053,0.5005);(201.865,0.1001);(201.91,0.1001);(202.024,100.0);(203.027,10.11011);(204.028,0.5005);(217.047,81.98198);(218.05,9.10911);(219.052,0.5005) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.052,0.7007);(117.067,0.1001);(118.041,0.8008);(130.038,0.2002);(131.048,1.7017);(132.052,0.1001);(133.063,0.3003);(143.047,0.4004);(145.03,0.2002);(145.06,0.3003);(146.035,3.4034);(147.039,0.3003);(156.019,0.4004);(158.034,0.8008);(159.038,0.1001);(161.057,1.3013);(162.058,0.1001);(171.042,0.1001);(173.057,1.2012);(174.029,23.32332);(175.033,2.002);(176.035,0.1001);(178.023,0.3003);(189.053,0.2002);(201.892,0.1001);(202.024,100.0);(203.027,10.81081);(204.029,0.5005);(217.047,12.41241);(218.05,1.4014) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (56.17202,0.074258);(58.483875,0.088144);(60.199467,0.076406);(66.14016,0.083058);(68.882942,0.080086);(73.81353,0.076805);(75.937393,0.079388);(85.265236,0.081858);(97.875282,0.077015);(99.774223,0.081697);(100.138748,0.091484);(105.909691,0.073758);(106.287399,0.074587);(106.412018,0.075572);(111.74398,0.110527);(115.05381,1.26043);(117.069473,1.398268);(117.869492,0.098085);(131.048889,0.118942);(133.063858,0.153623);(143.048752,0.358425);(145.064453,0.895965);(150.174316,0.083458);(158.035995,0.479766);(161.059265,1.057135);(171.054764,0.400628);(173.059433,7.30923);(174.030777,0.340303);(188.451874,0.082873);(189.054672,1.048479);(201.709839,0.223384);(202.025894,62.570244);(202.341263,0.188764);(216.468567,0.128413);(216.697327,0.392693);(217.049194,100.0);(217.584747,0.093954);(218.052353,0.428162);(226.49585,0.078158);(236.681595,0.087511) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (63.01091,0.102716);(70.069305,0.09288);(76.580811,0.114855);(76.971733,0.106432);(81.796906,0.104925);(82.496254,0.118322);(87.262421,0.10611);(95.912209,0.096792);(105.069756,0.127571);(113.954964,0.102814);(115.053749,2.177256);(117.069389,2.264943);(120.011024,0.117512);(121.151566,0.119233);(131.048676,0.325994);(133.064529,0.347603);(133.208145,0.094207);(143.048691,0.606454);(145.064484,1.620509);(147.378021,0.107119);(155.06012,0.186261);(158.036163,0.739022);(161.059311,1.915555);(161.878036,0.104057);(171.054077,0.625435);(173.059341,11.969798);(174.031036,0.479324);(175.39238,0.106201);(189.054489,1.785045);(199.042465,0.142323);(201.713593,0.567941);(202.025772,100.0);(202.337418,0.371302);(209.094849,0.115158);(217.049088,95.931481);(217.397736,0.376635);(218.052399,1.036595) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (56.616386,0.073903);(59.798897,0.07041);(60.842361,0.089543);(63.953983,0.073152);(68.648346,0.084144);(80.269104,0.093861);(82.827553,0.088059);(90.012184,0.088126);(91.053642,0.108816);(91.160294,0.087261);(91.279549,0.074115);(91.882858,0.07915);(96.888168,0.077125);(105.069839,0.10193);(115.05381,2.301364);(117.069511,2.343379);(121.320358,0.080207);(122.182632,0.104812);(131.04866,0.224148);(133.064301,0.274121);(133.595154,0.091955);(133.903305,0.076873);(142.117264,0.093237);(143.048386,0.61479);(145.064499,1.551031);(155.059753,0.133466);(158.035873,0.729515);(161.059402,1.841663);(171.05484,0.754869);(173.059341,11.672285);(174.030518,0.481072);(178.505035,0.079451);(181.576935,0.083325);(185.023758,0.099773);(189.05455,1.773243);(199.039886,0.106394);(202.025742,100.0);(216.702316,0.13786);(216.908951,0.276034);(217.049103,35.775828);(217.397232,0.118873);(218.0522,1.247629);(220.022888,0.080001);(232.25116,0.076216) | |
| LC-MS/MS | LC-ESI-ITFT | positive | Not Available | View Spectrum | (60.002956,0.083859);(67.293816,0.092229);(69.98542,0.079505);(72.446579,0.07043);(82.305611,0.083124);(84.131836,0.073416);(89.556015,0.081537);(95.829552,0.07829);(105.069077,0.096622);(111.051811,0.089921);(115.053787,2.059422);(117.06945,2.144993);(131.048203,0.261304);(133.064606,0.259133);(141.418579,0.094486);(143.048798,0.626746);(145.064545,1.50494);(149.34668,0.070906);(155.060883,0.121422);(158.035675,0.662345);(160.048477,0.077353);(161.059296,1.863646);(170.497528,0.078825);(171.054428,0.594895);(173.059311,11.559556);(174.030853,1.239716);(185.022797,0.235759);(189.05452,1.917175);(194.053024,0.094233);(199.039551,0.165482);(201.507629,0.10317);(202.025665,100.0);(203.028442,0.646416);(217.049103,17.537992);(218.052368,12.2744);(244.618851,0.088362) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.0523,1.023827);(117.067,0.502606);(118.0419,1.303053);(131.0491,0.781832);(173.0585,2.047655);(174.0292,3.741623);(202.0251,29.31869);(202.0732,1.135517);(217.0473,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (100.0304,0.565806);(105.0719,0.664207);(115.0551,5.584256);(117.0723,0.811808);(118.0425,4.649446);(130.0394,0.934809);(131.0498,4.00984);(143.0495,1.279213);(145.0235,1.082411);(145.0627,1.00861);(146.0356,3.665437);(158.032,1.623616);(161.0558,1.845018);(161.065,0.615006);(173.025,0.615006);(173.0574,2.681427);(174.0295,20.221402);(174.076,0.565806);(202.0247,100.0);(202.0644,3.493235);(202.0851,1.426814);(202.1249,0.787208);(202.1568,1.672817);(202.202,0.590406);(202.3609,0.541205);(217.0466,23.173432) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (100.0311,11.641359);(102.0445,13.449024);(103.0511,3.759942);(105.0347,2.892263);(115.0539,14.605929);(117.0331,9.110629);(118.041,100.0);(118.0748,2.892263);(118.0938,1.879971);(118.1426,1.663051);(119.0145,2.386117);(120.0173,3.109183);(127.0177,1.735358);(128.025,7.519884);(129.0314,1.735358);(131.0475,8.387563);(145.0263,17.208966);(146.034,34.707158);(146.0681,1.879971);(156.0195,8.893709);(173.02,3.326103);(174.0294,65.292842);(202.0236,11.279826) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (94.991074,1.169337);(95.115265,0.259853);(95.605057,0.996102);(95.912788,0.54136);(95.963478,1.08272);(96.907524,0.649632);(97.103554,1.234301);(97.732185,0.692941);(98.781776,0.844521);(99.318596,0.801213);(99.614365,0.88783);(99.745514,0.931139);(100.030251,1.905587);(101.388191,0.757904);(102.026505,0.909485);(102.047752,2.815071);(102.535767,1.190992);(102.955406,1.169337);(103.065254,1.255955);(103.807388,0.324816);(104.09758,0.952793);(104.406471,0.649632);(105.031761,0.909485);(105.067192,0.822867);(105.290977,0.324816);(105.804222,0.692941);(106.060287,0.866176);(106.292038,0.822867);(106.519936,1.126029);(107.097946,0.34647);(107.671326,0.627977);(108.018578,0.88783);(108.530121,0.259853);(108.922371,0.303162);(110.211975,0.88783);(110.456581,0.411434);(110.584221,0.909485);(111.473442,0.476397);(113.004295,0.801213);(114.260323,1.08272);(114.658524,0.649632);(114.951263,1.364227);(115.055534,3.031615);(115.525436,0.649632);(115.604599,0.54136);(115.831551,0.909485);(116.155235,1.62408);(116.333351,0.714595);(116.462189,0.801213);(116.670631,1.08272);(116.771698,0.368125);(116.984718,0.692941);(117.033089,0.822867);(117.355286,0.216544);(117.586105,0.649632);(117.866852,0.216544);(118.040382,11.520139);(118.130623,0.757904);(118.230156,0.216544);(119.014473,0.692941);(119.042404,3.508012);(119.132164,0.671286);(119.258194,0.714595);(119.924232,0.692941);(120.019394,0.931139);(120.109573,0.801213);(120.260132,0.563014);(120.419518,0.844521);(120.758293,0.931139);(120.925751,0.88783);(120.981491,0.801213);(121.562325,0.454742);(122.276573,0.909485);(122.68187,0.909485);(124.176666,0.649632);(125.497612,0.584669);(126.348564,1.08272);(126.386604,0.54136);(126.771759,0.259853);(127.013901,0.931139);(127.220352,1.494153);(127.595535,0.563014);(127.872215,0.714595);(128.020813,0.866176);(129.029373,0.844521);(129.21489,0.627977);(130.496353,0.952793);(131.022095,0.54136);(131.049988,2.620182);(132.052536,1.580771);(133.030029,0.974448);(133.885376,0.974448);(134.91217,0.671286);(135.002625,0.88783);(136.017151,0.779558);(136.605072,0.238198);(140.432648,0.54136);(140.548248,0.779558);(140.982742,1.169337);(141.955719,0.866176);(143.016068,1.472499);(143.04776,0.866176);(143.167709,0.822867);(144.894699,0.368125);(145.028442,6.10654);(145.091232,0.281507);(145.167953,0.433088);(145.239914,0.433088);(145.631149,0.671286);(146.035919,18.947596);(146.179306,0.238198);(146.30687,0.714595);(146.550125,0.259853);(147.005341,0.996102);(147.040512,0.952793);(147.259369,0.584669);(147.394653,0.736249);(147.74765,0.281507);(148.231918,0.627977);(149.019791,1.385881);(149.061829,0.757904);(149.180923,1.061065);(150.025665,0.866176);(151.034195,0.714595);(152.866913,0.757904);(153.73465,0.909485);(154.980652,0.779558);(155.173981,1.039411);(156.01889,2.51191);(156.505753,1.234301);(156.752365,0.844521);(157.024094,1.126029);(157.211212,0.692941);(157.248642,0.779558);(158.041412,2.706799);(158.599304,0.88783);(159.052322,1.754006);(159.201447,0.454742);(159.362213,0.563014);(160.006088,0.909485);(161.061584,1.061065);(161.231995,0.238198);(161.5177,0.952793);(161.973343,0.584669);(162.024002,0.584669);(162.060516,1.061065);(162.350983,0.974448);(163.031357,0.649632);(166.05162,0.931139);(167.004517,0.649632);(168.484177,0.519706);(170.362411,0.952793);(171.272873,0.822867);(171.496964,0.952793);(171.942963,0.34647);(173.021683,0.931139);(173.064285,2.771763);(173.578003,1.559117);(173.714386,1.364227);(173.840317,0.952793);(173.879684,0.931139);(173.913803,1.169337);(173.932175,0.844521);(173.97879,0.974448);(174.031555,48.700736);(174.134354,0.736249);(174.21579,0.433088);(174.454926,0.498051);(174.515396,0.519706);(174.536438,0.281507);(174.670563,0.498051);(175.032425,6.25812);(175.29982,0.216544);(175.518616,1.169337);(175.617325,0.801213);(176.035507,0.909485);(176.12561,0.671286);(176.186371,0.627977);(177.260605,0.519706);(177.485931,0.584669);(177.560181,0.606323);(178.02417,3.183196);(178.080383,0.996102);(178.168045,1.126029);(179.02478,1.126029);(179.181686,0.736249);(179.840347,1.126029);(180.497559,0.389779);(181.501709,1.039411);(182.132385,0.34647);(183.64241,1.126029);(183.769196,1.017757);(184.341644,0.584669);(184.609268,0.996102);(184.879807,0.931139);(185.953033,0.19489);(189.05307,0.844521);(190.975037,0.822867);(191.371323,0.692941);(193.137543,0.844521);(194.950775,0.606323);(195.159256,0.498051);(196.041656,0.779558);(196.1866,0.584669);(196.457108,0.281507);(197.918839,0.822867);(199.624954,1.234301);(200.816254,0.151581);(201.12381,1.061065);(201.293198,0.563014);(201.872498,2.122131);(201.90361,0.909485);(201.948654,0.866176);(201.99324,0.909485);(202.026794,100.0);(202.062576,1.039411);(202.118607,0.281507);(202.138412,0.19489);(202.22049,0.19489);(202.294083,0.454742);(202.328735,0.454742);(202.432053,0.584669);(202.57608,0.411434);(202.667923,0.389779);(202.803955,0.454742);(203.029404,9.982676);(203.153748,0.303162);(203.237854,0.216544);(203.317307,0.54136);(203.419495,0.88783);(203.772125,0.649632);(204.031647,2.468601);(204.220795,0.627977);(204.269165,0.433088);(204.37442,0.324816);(204.428482,0.411434);(204.468338,0.498051);(204.519562,0.498051);(205.03508,0.649632);(206.35675,0.476397);(206.40535,0.34647);(207.757233,0.498051);(216.848343,1.039411);(216.948013,0.627977);(217.049774,6.45301);(218.05101,2.706799);(220.031204,0.606323);(221.93663,0.173235);(270.43222,0.606323);(274.423615,0.584669);(284.155823,0.692941);(304.809662,0.714595);(338.546326,0.411434);(349.383698,0.671286);(355.068909,0.324816);(362.707947,0.454742);(363.379181,0.303162);(370.156342,0.433088);(388.031555,0.433088);(392.24588,0.454742);(399.301758,0.19489);(473.35022,0.476397);(480.980347,0.303162);(565.231628,0.173235);(629.588135,0.757904);(776.483154,0.108272);(861.099548,1.104374);(908.217102,1.212646);(920.953491,1.039411);(933.18866,0.931139);(985.678101,0.368125);(992.908508,1.061065);(1001.720642,0.498051);(1006.343384,1.061065);(1011.046387,1.255955);(1025.310303,0.34647);(1027.599487,0.649632);(1038.204956,0.844521);(1056.251953,0.866176);(1071.058105,0.714595);(1074.376221,1.126029);(1083.463379,0.779558);(1096.783447,1.08272);(1110.324219,0.671286);(1111.8302,0.606323);(1120.227905,1.342573);(1128.603638,1.017757);(1132.980835,1.169337);(1142.103516,1.126029);(1151.431519,0.692941);(1156.360229,0.757904);(1164.618408,0.627977);(1172.149536,0.627977);(1183.228149,0.909485);(1195.012329,0.779558);(1195.693604,0.584669);(1210.446045,0.34647);(1211.963013,1.212646);(1217.567993,0.801213);(1218.040283,0.671286);(1250.406616,1.017757);(1250.505127,0.238198);(1259.050049,1.104374);(1270.552246,0.606323);(1271.318604,0.931139);(1273.405762,0.866176);(1276.390503,1.061065);(1278.467651,0.671286);(1279.948364,0.952793);(1280.119263,1.234301);(1280.980957,0.389779);(1288.428711,1.277609);(1288.61438,1.126029);(1293.219727,0.606323);(1295.532593,0.909485);(1308.819458,0.563014);(1323.1875,0.519706);(1324.795166,1.169337);(1329.174316,1.08272);(1336.73877,0.627977);(1345.492554,0.303162);(1373.805664,0.822867);(1379.868774,0.389779);(1382.169067,1.299264);(1382.583496,0.909485);(1391.018188,0.692941);(1394.984863,1.061065);(1396.643066,1.126029);(1399.314575,0.844521);(1406.605469,0.779558);(1411.117676,0.866176);(1413.02478,0.866176);(1416.603271,0.801213);(1426.320801,0.714595);(1432.687012,0.736249);(1433.056152,0.779558);(1436.954102,1.190992);(1439.248535,1.126029);(1447.452637,0.952793);(1452.894653,0.952793);(1455.353638,0.671286);(1460.186646,0.779558);(1461.982056,0.974448);(1469.685913,0.88783);(1475.827026,0.671286);(1489.483643,0.866176);(1489.621826,0.476397);(1491.673584,1.255955);(1495.727295,0.584669);(1499.116089,0.866176);(1500.1875,0.844521);(1503.542725,0.649632) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (66.0464,2.4);(89.0385,3.2);(90.0464,9.91);(91.0542,1.9);(97.0076,1.0);(102.0463,2.1);(103.0542,1.3);(105.0699,2.3);(115.0542,11.61);(118.0413,30.23);(131.0491,9.91);(145.0284,2.9);(146.0362,19.62);(156.0206,4.3);(158.0362,1.5);(161.0598,1.5);(174.0311,100.0);(178.026,7.21);(202.026,91.89);(217.0496,1.3) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.0262,2.7);(217.0496,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (173.0597,1.5);(202.0261,13.11);(217.0495,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (161.058,1.8);(173.057,3.0);(174.029,5.91);(202.024,100.0);(203.027,10.01);(217.047,81.88);(218.05,9.01) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (55.0178,2.0);(63.0227,1.0);(65.0385,1.6);(66.0464,11.01);(68.0256,1.3);(76.0307,1.5);(79.0542,1.9);(89.0386,27.53);(90.0464,51.85);(91.0543,2.4);(92.0256,2.7);(94.0413,1.6);(95.0491,2.7);(97.0076,2.3);(100.0307,4.0);(102.0464,6.91);(103.0542,3.3);(105.0699,2.0);(115.0542,13.61);(117.0334,1.9);(118.0413,83.68);(122.036,1.1);(129.0334,2.1);(131.0491,11.11);(145.0284,12.41);(146.0362,33.63);(149.0233,1.2);(156.0206,11.01);(173.0234,2.8);(174.0312,100.0);(178.026,10.61);(202.0261,35.24) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0531,3.18);(117.0324,3.96);(118.0401,47.45);(119.0433,4.98);(120.019,1.89);(127.0166,3.81);(128.0247,8.19);(129.0323,7.14);(130.0384,1.65);(131.0482,6.72);(132.0517,1.18);(135.0067,1.33);(145.0279,48.44);(146.0355,55.82);(147.039,5.62);(156.0202,16.34);(157.0233,2.5);(158.0362,1.17);(173.023,12.25);(174.0309,100.0);(175.0342,12.4);(176.0362,1.59);(202.0258,24.03);(203.0289,2.93) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0537,2.18);(117.0694,2.26);(145.0645,1.62);(161.0593,1.92);(173.0593,11.97);(189.0545,1.78);(202.0258,100.0);(217.0491,95.93);(218.0524,1.04) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0538,2.3);(117.0695,2.34);(145.0645,1.55);(161.0594,1.84);(173.0593,11.67);(189.0546,1.77);(202.0257,100.0);(217.0491,35.78);(218.0522,1.25) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.0261,2.22);(217.0494,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0538,1.26);(117.0695,1.4);(161.0593,1.06);(173.0594,7.31);(189.0547,1.05);(202.0259,62.57);(217.0492,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0538,2.06);(117.0695,2.15);(145.0645,1.5);(161.0593,1.86);(173.0593,11.56);(174.0309,1.24);(189.0545,1.92);(202.0257,100.0);(217.0491,17.54);(218.0524,12.27) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0523,1.02);(118.0419,1.3);(173.0585,2.05);(174.0292,3.74);(202.0251,29.32);(202.0732,1.14);(217.0473,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (100.0311,11.64);(102.0445,13.45);(103.0511,3.76);(105.0347,2.89);(115.0539,14.61);(117.0331,9.11);(118.041,100.0);(118.0748,2.89);(118.0938,1.88);(118.1426,1.66);(119.0145,2.39);(120.0173,3.11);(127.0177,1.74);(128.025,7.52);(129.0314,1.74);(131.0475,8.39);(145.0263,17.21);(146.034,34.71);(146.0681,1.88);(156.0195,8.89);(173.02,3.33);(174.0294,65.29);(202.0236,11.28) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0551,5.58);(118.0425,4.65);(131.0498,4.01);(143.0495,1.28);(145.0235,1.08);(145.0627,1.01);(146.0356,3.67);(158.032,1.62);(161.0558,1.85);(173.0574,2.68);(174.0295,20.22);(202.0247,100.0);(202.0644,3.49);(202.0851,1.43);(202.1568,1.67);(217.0466,23.17) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (161.058,1.9);(173.057,3.1);(174.029,6.01);(202.024,100.0);(203.027,10.11);(217.047,81.98);(218.05,9.11) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.024,14.63);(203.026,1.4);(217.047,100.0);(218.05,10.02) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (131.048,1.7);(146.035,3.4);(161.057,1.3);(173.057,1.2);(174.029,23.32);(175.033,2.0);(202.024,100.0);(203.027,10.81);(217.047,12.41);(218.05,1.4) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.05396,3.22);(118.04313,4.71);(131.04898,4.41);(143.05093,3.66);(146.03563,6.3);(161.06133,2.75);(173.06206,3.4);(174.03452,25.14);(202.03041,100.0);(217.05077,40.36) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0531,2.11);(118.0404,19.19);(119.0438,2.02);(128.025,1.74);(129.0324,1.51);(130.0404,1.03);(131.0486,5.24);(145.0283,10.45);(146.0361,33.78);(147.0395,3.71);(156.0208,8.14);(173.0235,4.19);(174.0315,100.0);(175.0347,11.5);(176.0366,1.08);(202.0265,59.87);(203.0298,7.91) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0529,1.23);(118.0402,2.39);(131.0483,2.52);(145.0282,1.06);(146.0359,7.4);(161.0597,1.64);(173.0597,1.11);(174.0312,37.25);(175.0345,3.9);(202.0264,100.0);(203.0295,10.91);(204.0314,1.26);(217.0497,7.44);(218.053,1.04) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.0265,4.22);(217.0504,100.0);(218.0534,14.54);(219.0554,1.69) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (146.0357,1.12);(161.0594,2.39);(173.0596,4.31);(174.031,7.08);(202.0263,95.28);(203.0295,9.85);(204.0312,1.04);(217.0499,100.0);(218.053,12.93);(219.055,1.57) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (53.0386,1.06);(65.0385,1.83);(66.0464,8.94);(79.0542,2.75);(89.0385,33.73);(90.0464,49.16);(91.0542,2.55);(92.0257,1.65);(94.0413,1.35);(95.0491,3.46);(97.0076,1.79);(101.0386,1.22);(102.0464,3.09);(103.0542,4.6);(105.0699,2.44);(115.0542,8.53);(117.0335,1.71);(118.0413,54.36);(129.0335,4.54);(131.0491,8.22);(145.0284,23.46);(146.0362,20.74);(157.0284,1.92);(161.0596,15.18);(174.0311,100.0);(178.026,1.29);(202.026,8.9) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (58.01232,20.0);(59.01182,80.0);(71.0114,20.0);(89.0212,100.0);(113.01736,20.0);(143.00999,16.67);(215.00635,20.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (131.048,1.6);(146.035,3.3);(161.057,1.2);(173.057,1.1);(174.029,23.22);(175.033,1.9);(202.024,100.0);(203.027,10.71);(217.047,12.31);(218.05,1.3) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.024,14.51);(203.026,1.3);(217.047,100.0);(218.05,9.91) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0699,1.05);(115.0542,5.98);(117.0699,1.2);(118.0413,2.63);(131.0491,3.3);(146.0362,3.25);(158.0362,1.32);(161.0597,2.44);(173.0598,1.94);(174.0312,27.89);(178.026,1.13);(202.026,100.0);(217.0495,9.05) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (66.0463,2.24);(79.0542,1.92);(89.0385,4.08);(90.0464,9.75);(91.0542,2.1);(95.0491,1.05);(97.0076,1.05);(102.0463,1.23);(103.0541,2.38);(105.0698,2.89);(115.0542,8.35);(118.0412,22.38);(129.0334,2.86);(131.0491,7.99);(145.0283,8.01);(146.0361,18.54);(157.0284,3.49);(158.0361,1.74);(161.0596,29.29);(174.031,100.0);(185.0231,1.32);(189.0543,1.26);(202.0259,32.58);(217.0494,1.11) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0542,4.85);(117.0698,2.99);(131.0491,1.86);(145.0648,1.92);(157.0283,1.36);(158.0362,3.41);(161.0596,33.32);(173.0597,8.28);(174.0311,13.09);(185.0233,13.79);(189.0545,13.8);(202.026,100.0);(217.0494,91.15) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (161.0597,1.67);(173.0597,1.72);(185.0234,2.23);(189.0547,2.46);(202.0261,10.08);(217.0495,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0348072243);(31.01838972,0.0011042254);(44.99765427,0.0290450972);(55.01838972,0.0182869929);(81.03403978,0.0000385923);(93.03403978,0.000013549);(107.0133043,0.0000139891);(133.0289544,0.0003690073);(143.0496898,0.0009754648);(157.0289544,0.0009422527);(161.023869,0.0000942598);(163.0395191,0.0726689477);(173.0602545,0.2015222519);(187.0395191,1.417459154);(201.0187836,0.4992065198);(217.0500838,97.72345247) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0122224842);(31.01838972,0.0457003665);(44.99765427,0.0185461207);(55.01838972,0.1238037389);(81.03403978,0.028073699);(93.03403978,0.0341366912);(107.0133043,0.0137729273);(133.0289544,0.0057547389);(143.0496898,0.0651421613);(157.0289544,0.1808330552);(161.023869,0.158851627);(163.0395191,0.2479196146);(173.0602545,7.836151195);(187.0395191,4.84171515);(201.0187836,1.317186441);(217.0500838,85.07018999) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.1981525518);(31.01838972,0.16482325);(44.99765427,0.9598187961);(55.01838972,3.616462389);(81.03403978,1.109652562);(93.03403978,2.262335364);(107.0133043,0.2439594451);(133.0289544,0.7073885023);(143.0496898,11.05517169);(157.0289544,18.84778502);(161.023869,0.1914828651);(163.0395191,0.8137278212);(173.0602545,16.43291793);(187.0395191,18.25105825);(201.0187836,17.03127191);(217.0500838,8.113991647) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0639221006);(29.00273965,0.0013507266);(53.00273965,0.0517583536);(79.01838972,0.001761701);(91.01838972,0.0010201437);(104.9976543,0.0001121293);(131.0133043,0.0089266171);(141.0340398,0.0827778877);(155.0133043,0.0468742751);(159.008219,0.0004574518);(161.023869,0.8958259284);(171.0446045,9.742794088);(185.023869,0.9628335321);(199.0031336,0.9152979608);(215.0344337,87.2242871) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1824543393);(29.00273965,0.0724378865);(53.00273965,0.3756762016);(79.01838972,0.063238008);(91.01838972,0.0100395938);(104.9976543,0.0036359725);(131.0133043,0.0126559446);(141.0340398,0.614377506);(155.0133043,1.908128312);(159.008219,0.012685541);(161.023869,0.5827476917);(171.0446045,19.32875627);(185.023869,3.113295671);(199.0031336,10.99434586);(215.0344337,62.7255252) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.4169612553);(29.00273965,0.3694296534);(53.00273965,0.5238662581);(79.01838972,0.5414101961);(91.01838972,1.052015293);(104.9976543,0.1229733194);(131.0133043,0.758486084);(141.0340398,13.80861005);(155.0133043,30.58785277);(159.008219,0.1508251498);(161.023869,1.575328851);(171.0446045,14.26003572);(185.023869,5.128135156);(199.0031336,26.55360258);(215.0344337,4.15046766) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (215.03498,100.0);(215.03498,100.0);(215.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (215.03498,100.0);(215.03498,100.0);(215.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (157.0295,18.08);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(215.03498,15.48);(215.03498,15.48);(215.03498,15.48) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (141.03349,13.13);(143.04914,7.19);(161.05971,6.08);(161.05971,6.08);(161.05971,6.08);(161.05971,6.08);(171.04406,19.89);(171.04406,19.89);(171.04406,19.89);(171.04406,19.89);(173.02332,11.08);(173.02332,11.08);(173.05971,6.27);(173.05971,6.27);(173.05971,6.27);(173.05971,6.27);(173.05971,6.27);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(187.03897,24.59);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(189.05462,15.64);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Earl grey tea | Beverages, Non-alcoholic | Publications | Show | |
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Lime | Fruit, Citrus | Publications | Show | |
| Parsley | Herbs and Spices | Publications | Show | |
| Parsnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available