Xanthotoxin
precursor
Showing entry for Xanthotoxin
Identification
- PhytoHub ID
- PHUB000251
- Name
- Xanthotoxin
- Systematic Name
- Not Available
- Synonyms
- 8-Methoxypsoralen
- Ammoidin
- Methoxsalen
- CAS Number
- Not Available
- Average Mass
- 216.192
- Monoisotopic Mass
- 216.042258738
- Chemical Formula
- C12H8O4
- IUPAC Name
- 9-methoxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- QXKHYNVANLEOEG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
- SMILES
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
- Structure
Structure for Xanthotoxin
Calculated Properties
- Solubility (ALOGPS)
- 1.64e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- 2.10
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 48.67
- Refractivity
- 56.852900000000005
- Polarizability
- 20.976680923882206
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9251351971985664
- 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
- 18358
- PubChem
- 4114
- Chemistry Dashboard
- DTXSID8020830
- KNApSAcK
- C00000576
- MetaboLights
- MTBLC18358
- Phenol-Explorer
- 719
- FooDB (Compounds)
- FDB012474
- PeakForestCompound
- 000224
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
- 8-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
- ["Furanocoumarins", "Polyketides", "an 8-methoxyfurocoumarin", "aromatic ether", "psoralens"]
- Substituent Names
- ["1-benzopyran", "8-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 | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.503504);(86.0,7.807808);(87.0,9.009009);(88.0,8.908909);(89.0,100.0);(90.0,8.508509);(91.0,1.301301);(92.0,0.4004);(93.0,1.001001);(94.0,0.4004);(95.0,0.1001);(97.0,0.4004);(98.0,2.702703);(99.0,1.201201);(100.0,1.501502);(101.0,4.604605);(102.0,5.605606);(103.0,2.502503);(104.0,1.501502);(105.0,0.500501);(106.0,0.1001);(108.0,3.503504);(109.0,0.2002);(110.0,0.2002);(111.0,0.1001);(113.0,0.4004);(114.0,0.700701);(115.0,1.701702);(116.0,3.503504);(117.0,8.808809);(118.0,1.101101);(119.0,3.003003);(120.0,0.2002);(128.0,0.2002);(129.0,4.604605);(130.0,2.302302);(131.0,5.605606);(132.0,1.301301);(133.0,0.2002);(134.0,0.1001);(142.0,1.401401);(143.0,1.501502);(144.0,1.301301);(145.0,36.736737);(146.0,3.903904);(147.0,0.500501);(156.0,0.1001);(157.0,1.001001);(158.0,2.402402);(159.0,2.102102);(160.0,2.102102);(161.0,0.2002);(170.0,1.601602);(171.0,2.502503);(172.0,0.4004);(173.0,71.171171);(174.0,7.307307);(175.0,0.900901);(185.0,0.3003);(186.0,0.3003);(187.0,3.703704);(188.0,10.710711);(189.0,1.401401);(190.0,0.1001);(199.0,1.201201);(200.0,0.2002);(201.0,24.824825);(202.0,3.103103);(203.0,0.500501);(215.0,1.501502);(216.0,72.472472);(217.0,9.009009);(218.0,1.101101);(219.0,0.1001);(231.0,0.2002);(259.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,5.105105);(86.0,16.916917);(87.0,29.429429);(88.0,16.216216);(89.0,25.225225);(90.0,8.908909);(91.0,34.934935);(92.0,4.204204);(93.0,6.906907);(94.0,8.308308);(95.0,12.512513);(96.0,0.3003);(97.0,0.600601);(98.0,3.403403);(99.0,1.801802);(100.0,1.201201);(101.0,4.104104);(102.0,1.901902);(103.0,13.513514);(104.0,33.133133);(105.0,3.403403);(106.0,1.201201);(107.0,1.201201);(108.0,0.800801);(109.0,6.106106);(110.0,0.4004);(114.0,0.1001);(115.0,1.301301);(116.0,10.01001);(117.0,4.004004);(118.0,2.302302);(119.0,23.723724);(120.0,1.701702);(121.0,0.4004);(122.0,0.2002);(123.0,4.204204);(124.0,0.1001);(127.0,0.1001);(129.0,2.102102);(130.0,0.500501);(131.0,4.804805);(132.0,20.02002);(133.0,2.702703);(134.0,0.700701);(135.0,1.301301);(137.0,3.403403);(138.0,0.1001);(143.0,10.510511);(144.0,5.005005);(145.0,9.109109);(146.0,1.601602);(147.0,36.636637);(148.0,3.103103);(149.0,0.3003);(157.0,5.205205);(158.0,0.700701);(159.0,3.703704);(160.0,34.034034);(161.0,4.204204);(162.0,0.4004);(163.0,0.1001);(171.0,0.700701);(172.0,1.201201);(173.0,4.604605);(174.0,2.102102);(175.0,53.653654);(176.0,5.505506);(177.0,0.500501);(185.0,3.303303);(186.0,0.700701);(187.0,1.601602);(188.0,34.734735);(189.0,3.903904);(190.0,0.500501);(191.0,0.1001);(193.0,0.1001);(201.0,0.600601);(202.0,1.001001);(203.0,22.222222);(204.0,2.702703);(205.0,0.3003);(213.0,0.2002);(214.0,0.2002);(215.0,0.600601);(216.0,0.900901);(217.0,0.500501);(229.0,0.2002);(230.0,0.600601);(231.0,100.0);(232.0,13.813814);(233.0,1.501502);(238.0,0.1001);(241.0,0.1001);(245.0,0.2002);(246.0,69.169169);(247.0,9.80981);(248.0,1.101101);(253.0,0.1001);(321.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,3.503504);(86.0,7.807808);(87.0,9.009009);(88.0,8.908909);(89.0,100.0);(90.0,8.508509);(91.0,1.301301);(92.0,0.4004);(93.0,1.001001);(94.0,0.4004);(95.0,0.1001);(97.0,0.4004);(98.0,2.702703);(99.0,1.201201);(100.0,1.501502);(101.0,4.604605);(102.0,5.605606);(103.0,2.502503);(104.0,1.501502);(105.0,0.500501);(106.0,0.1001);(108.0,3.503504);(109.0,0.2002);(110.0,0.2002);(111.0,0.1001);(113.0,0.4004);(114.0,0.700701);(115.0,1.701702);(116.0,3.503504);(117.0,8.808809);(118.0,1.101101);(119.0,3.003003);(120.0,0.2002);(128.0,0.2002);(129.0,4.604605);(130.0,2.302302);(131.0,5.605606);(132.0,1.301301);(133.0,0.2002);(134.0,0.1001);(142.0,1.401401);(143.0,1.501502);(144.0,1.301301);(145.0,36.736737);(146.0,3.903904);(147.0,0.500501);(156.0,0.1001);(157.0,1.001001);(158.0,2.402402);(159.0,2.102102);(160.0,2.102102);(161.0,0.2002);(170.0,1.601602);(171.0,2.502503);(172.0,0.4004);(173.0,71.171171);(174.0,7.307307);(175.0,0.900901);(185.0,0.3003);(186.0,0.3003);(187.0,3.703704);(188.0,10.710711);(189.0,1.401401);(190.0,0.1001);(199.0,1.201201);(200.0,0.2002);(201.0,24.824825);(202.0,3.103103);(203.0,0.500501);(215.0,1.501502);(216.0,72.472472);(217.0,9.009009);(218.0,1.101101);(219.0,0.1001);(231.0,0.2002);(259.0,0.2002) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,5.105105);(86.0,16.916917);(87.0,29.429429);(88.0,16.216216);(89.0,25.225225);(90.0,8.908909);(91.0,34.934935);(92.0,4.204204);(93.0,6.906907);(94.0,8.308308);(95.0,12.512513);(96.0,0.3003);(97.0,0.600601);(98.0,3.403403);(99.0,1.801802);(100.0,1.201201);(101.0,4.104104);(102.0,1.901902);(103.0,13.513514);(104.0,33.133133);(105.0,3.403403);(106.0,1.201201);(107.0,1.201201);(108.0,0.800801);(109.0,6.106106);(110.0,0.4004);(114.0,0.1001);(115.0,1.301301);(116.0,10.01001);(117.0,4.004004);(118.0,2.302302);(119.0,23.723724);(120.0,1.701702);(121.0,0.4004);(122.0,0.2002);(123.0,4.204204);(124.0,0.1001);(127.0,0.1001);(129.0,2.102102);(130.0,0.500501);(131.0,4.804805);(132.0,20.02002);(133.0,2.702703);(134.0,0.700701);(135.0,1.301301);(137.0,3.403403);(138.0,0.1001);(143.0,10.510511);(144.0,5.005005);(145.0,9.109109);(146.0,1.601602);(147.0,36.636637);(148.0,3.103103);(149.0,0.3003);(157.0,5.205205);(158.0,0.700701);(159.0,3.703704);(160.0,34.034034);(161.0,4.204204);(162.0,0.4004);(163.0,0.1001);(171.0,0.700701);(172.0,1.201201);(173.0,4.604605);(174.0,2.102102);(175.0,53.653654);(176.0,5.505506);(177.0,0.500501);(185.0,3.303303);(186.0,0.700701);(187.0,1.601602);(188.0,34.734735);(189.0,3.903904);(190.0,0.500501);(191.0,0.1001);(193.0,0.1001);(201.0,0.600601);(202.0,1.001001);(203.0,22.222222);(204.0,2.702703);(205.0,0.3003);(213.0,0.2002);(214.0,0.2002);(215.0,0.600601);(216.0,0.900901);(217.0,0.500501);(229.0,0.2002);(230.0,0.600601);(231.0,100.0);(232.0,13.813814);(233.0,1.501502);(238.0,0.1001);(241.0,0.1001);(245.0,0.2002);(246.0,69.169169);(247.0,9.80981);(248.0,1.101101);(253.0,0.1001);(321.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,1.156187449);(41.00219012,2.007657735);(42.01001472,1.493732328);(51.99436552,1.199307668);(54.01001472,1.233711333);(55.01783932,1.196710577);(146.0362272,2.202834326);(147.0440518,1.375981794);(157.0284026,1.141317793);(158.0362272,3.591319237);(159.0440518,1.465066588);(160.0518764,3.23599307);(162.0311413,2.260133877);(164.0467905,1.410353884);(170.0362272,3.316088001);(171.0440518,1.551246257);(172.0518764,5.954169961);(174.0311413,3.077483946);(175.0389659,1.970583992);(186.0311413,8.293808438);(187.0389659,9.614281599);(188.0423536,1.204745931);(188.0467905,13.89746948);(189.0501816,1.743548363);(190.0260554,2.397242333);(191.03388,1.216328852);(198.0311413,2.155596861);(199.0389659,1.295097616);(215.03388,1.625878678);(216.0417046,13.82212109);(217.0450951,1.894000939) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.210318327);(26.01510062,0.8324265935);(27.02292522,0.9142717106);(41.00219012,1.485151112);(42.01001472,1.104978299);(54.01001472,0.8968118193);(117.0334885,0.9873717178);(146.0362272,1.807587453);(147.0440518,1.311346516);(157.0284026,1.285917363);(158.0362272,2.020021508);(159.0440518,1.634251298);(160.0518764,2.051919805);(162.0311413,3.177417368);(163.0389659,1.819547871);(170.0362272,3.875819717);(171.0440518,4.524196397);(172.0518764,6.065463385);(174.0311413,2.265180343);(175.0389659,1.480588897);(186.0311413,4.670103335);(187.0389659,2.642243947);(188.0467905,8.899221926);(189.0501816,1.116478351);(190.0260554,1.73415597);(191.03388,0.9726310977);(198.0311413,1.877026655);(199.0389659,1.200007103);(215.03388,1.231310095);(216.0417046,9.974388607);(217.0450951,1.366758493) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (45.100643,208.0);(45.505207,168.0);(45.627464,296.0);(45.696056,156.0);(45.857647,140.0);(46.20739,188.0);(46.576118,144.0);(46.89859,152.0);(47.050049,128.0);(47.312489,176.0);(48.241077,168.0);(48.261818,140.0);(48.744186,164.0);(48.892982,260.0);(48.954235,176.0);(49.007164,176.0);(49.096378,156.0);(49.738571,184.0);(49.919811,248.0);(49.949345,208.0);(50.121101,164.0);(50.451363,148.0);(50.495197,244.0);(50.936001,160.0);(51.056812,180.0);(51.066769,148.0);(51.135059,156.0);(52.246891,232.0);(52.771858,184.0);(52.878906,208.0);(54.457943,140.0);(54.92453,164.0);(55.530956,152.0);(56.113869,152.0);(56.206345,156.0);(56.806286,188.0);(57.157845,176.0);(57.456165,176.0);(57.513508,152.0);(57.947521,172.0);(58.050591,160.0);(58.56884,152.0);(58.67094,168.0);(59.270065,196.0);(59.60453,160.0);(59.799873,192.0);(60.080318,148.0);(60.262497,180.0);(60.466614,220.0);(60.633877,236.0);(60.883648,152.0);(61.130825,188.0);(61.256935,180.0);(61.492378,140.0);(62.322346,144.0);(63.709515,172.0);(63.774666,208.0);(63.803276,160.0);(64.637444,164.0);(64.696663,200.0);(65.969147,152.0);(66.47123,168.0);(67.116997,156.0);(67.24913,176.0);(68.580963,144.0);(68.917618,148.0);(69.151878,188.0);(69.478874,152.0);(71.492332,148.0);(71.578186,140.0);(72.32946,176.0);(72.877228,156.0);(73.057442,188.0);(73.294098,152.0);(73.63913,252.0);(74.042313,192.0);(74.565582,188.0);(75.073441,264.0);(75.484428,152.0);(75.612442,220.0);(75.631485,184.0);(75.783875,196.0);(75.827202,156.0);(76.208961,156.0);(77.473839,144.0);(77.494865,164.0);(78.823326,148.0);(78.927612,164.0);(79.492676,176.0);(80.543091,212.0);(80.600258,180.0);(81.627365,232.0);(82.156883,144.0);(82.248917,228.0);(82.809425,144.0);(82.905441,144.0);(83.074066,212.0);(83.197464,160.0);(83.259201,204.0);(83.905151,168.0);(84.361542,184.0);(85.465622,160.0);(86.762161,232.0);(86.9161,304.0);(87.033043,160.0);(87.713943,200.0);(87.963898,184.0);(89.712242,148.0);(90.044334,168.0);(90.176582,144.0);(90.594757,184.0);(90.789986,196.0);(90.91272,172.0);(91.027191,180.0);(91.04998,156.0);(91.314148,144.0);(91.666336,168.0);(92.542114,212.0);(93.635712,184.0);(94.310997,152.0);(95.450935,148.0);(95.466492,224.0);(95.742828,144.0);(96.728821,216.0);(96.80677,128.0);(97.228622,140.0);(97.631355,204.0);(98.38826,168.0);(98.975182,256.0);(99.210953,152.0);(99.339851,148.0);(99.570091,160.0);(100.300293,220.0);(100.499718,144.0);(100.855186,180.0);(101.674347,144.0);(102.245094,152.0);(102.287361,252.0);(103.054695,180.0);(103.314507,164.0);(103.496658,208.0);(103.906067,184.0);(104.285797,188.0);(104.497284,208.0);(104.725281,184.0);(104.961678,220.0);(105.035301,196.0);(105.067688,304.0);(105.883308,144.0);(105.903793,172.0);(106.506813,140.0);(107.035355,164.0);(107.408379,152.0);(107.618874,148.0);(108.516823,212.0);(108.873726,156.0);(109.941689,188.0);(110.171364,164.0);(110.895363,148.0);(111.180595,184.0);(111.22467,168.0);(111.529236,156.0);(112.734756,168.0);(114.338013,168.0);(114.504066,168.0);(115.053795,408.0);(115.36396,160.0);(115.890442,188.0);(116.062752,192.0);(116.549149,184.0);(116.860916,168.0);(117.033279,220.0);(117.065628,200.0);(117.483536,192.0);(117.952133,224.0);(118.040039,1108.0);(118.071053,172.0);(118.172714,144.0);(118.337204,264.0);(119.04335,276.0);(119.10923,196.0);(119.400475,180.0);(119.494011,220.0);(120.049446,140.0);(120.079979,156.0);(120.228333,176.0);(120.49472,148.0);(120.623657,196.0);(121.126938,152.0);(121.613708,172.0);(121.647575,160.0);(122.119049,208.0);(123.163803,204.0);(123.566132,152.0);(123.65686,236.0);(123.798546,188.0);(123.816261,164.0);(124.199692,156.0);(124.710373,148.0);(124.725929,144.0);(125.322342,176.0);(127.580551,156.0);(128.14769,204.0);(129.032639,188.0);(129.263123,212.0);(129.509888,172.0);(130.038788,284.0);(130.408371,156.0);(130.460663,168.0);(130.533417,172.0);(131.006821,216.0);(131.047836,804.0);(131.803055,192.0);(132.022552,184.0);(132.051407,464.0);(133.025848,180.0);(133.062393,164.0);(133.858337,188.0);(134.130188,152.0);(134.931229,184.0);(135.03067,168.0);(135.326859,184.0);(136.398758,168.0);(136.633514,164.0);(136.877899,216.0);(137.13649,168.0);(137.277069,172.0);(137.689438,180.0);(138.054001,220.0);(138.566605,180.0);(138.946411,200.0);(139.178772,220.0);(140.265671,160.0);(140.449585,208.0);(140.739853,184.0);(141.970337,216.0);(142.984756,200.0);(143.046631,292.0);(143.141876,192.0);(143.258575,164.0);(144.162842,236.0);(144.411484,140.0);(144.454529,140.0);(144.854294,164.0);(144.976486,192.0);(145.028305,576.0);(145.067062,212.0);(145.233017,172.0);(145.545609,276.0);(146.035522,3336.0);(146.11702,172.0);(146.393829,224.0);(146.711868,164.0);(147.037018,680.0);(147.757568,168.0);(148.08194,164.0);(148.809418,176.0);(148.959976,156.0);(149.533249,192.0);(150.255081,260.0);(150.543106,208.0);(152.218063,164.0);(152.439148,184.0);(152.522705,176.0);(152.906387,160.0);(153.512421,296.0);(154.369308,156.0);(154.797409,164.0);(155.052567,188.0);(155.077347,168.0);(156.465927,140.0);(157.026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| |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (45.971882,168.0);(54.740025,156.0);(65.005836,236.0);(80.807678,208.0);(83.76123,144.0);(91.48172,148.0);(95.3675,160.0);(101.043381,240.0);(103.71772,172.0);(110.063065,172.0);(114.042725,184.0);(114.868889,140.0);(118.039627,320.0);(119.047638,164.0);(122.053497,188.0);(126.86937,172.0);(129.036346,148.0);(137.463547,192.0);(144.972321,172.0);(145.065796,176.0);(146.038635,132.0);(146.079163,184.0);(147.202301,148.0);(148.097122,148.0);(149.230392,192.0);(153.819046,172.0);(157.028442,256.0);(158.03653,172.0);(161.062897,704.0);(162.060104,160.0);(162.818558,152.0);(171.020752,140.0);(171.085831,212.0);(171.117065,180.0);(173.057938,184.0);(174.031494,2472.0);(174.071716,168.0);(175.037445,460.0);(185.023972,240.0);(187.041183,196.0);(189.055984,388.0);(190.052048,160.0);(194.00705,148.0);(195.009109,164.0);(202.026535,1232.0);(203.029556,352.0);(204.03006,184.0);(210.165039,176.0);(214.999512,152.0);(215.092911,144.0);(216.047089,176.0);(216.112839,240.0);(216.138596,224.0);(217.014954,208.0);(217.050278,6216.0);(217.102737,164.0);(217.110138,304.0);(218.054199,776.0);(218.104095,156.0);(219.055145,164.0);(220.060181,188.0);(535.769409,140.0) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (95.306679,128.0);(96.138153,160.0);(98.158699,188.0);(100.124557,236.0);(100.710922,152.0);(100.888763,72.0);(101.043823,120.0);(101.064766,96.0);(101.862679,84.0);(102.045601,200.0);(102.218536,188.0);(102.881645,96.0);(103.062096,184.0);(103.079575,136.0);(105.071426,184.0);(106.897057,204.0);(107.197701,140.0);(107.414185,68.0);(107.519409,72.0);(108.456329,160.0);(108.879585,196.0);(108.956436,132.0);(110.154282,172.0);(111.310379,248.0);(113.191315,128.0);(114.484543,212.0);(115.054085,448.0);(115.494049,64.0);(116.061348,212.0);(117.032349,168.0);(117.580292,100.0);(117.649361,88.0);(117.979889,200.0);(118.041031,3168.0);(118.258934,116.0);(118.590317,164.0);(118.959061,132.0);(119.044876,328.0);(119.061111,168.0);(119.661263,156.0);(119.700455,172.0);(120.016403,176.0);(120.036026,132.0);(120.090553,68.0);(120.118904,152.0);(120.134178,124.0);(120.465988,104.0);(121.036819,104.0);(122.497322,204.0);(122.728729,228.0);(125.576164,172.0);(125.770279,188.0);(125.946671,172.0);(126.559425,176.0);(126.698288,172.0);(126.749817,140.0);(127.144501,176.0);(128.458511,152.0);(129.00499,180.0);(129.030975,308.0);(129.494629,252.0);(129.795135,200.0);(129.917618,148.0);(130.039932,212.0);(130.514923,136.0);(131.001968,176.0);(131.046509,328.0);(131.501328,32.0);(132.050323,388.0);(132.319687,176.0);(133.063629,140.0);(133.50827,256.0);(134.674469,184.0);(134.94252,164.0);(135.039642,156.0);(135.067398,144.0);(135.247879,168.0);(135.282608,136.0);(135.620804,96.0);(135.674118,128.0);(135.912491,92.0);(137.503632,220.0);(137.623795,196.0);(138.367279,184.0);(139.688507,264.0);(140.291351,136.0);(140.574387,140.0);(141.070374,28.0);(142.970245,132.0);(143.049789,152.0);(143.491898,100.0);(143.656448,124.0);(144.214371,160.0);(144.916351,212.0);(145.027267,1380.0);(145.072128,172.0);(145.127274,96.0);(146.034637,2628.0);(146.095154,56.0);(146.145676,40.0);(146.239532,56.0);(147.043106,512.0);(147.18454,64.0);(147.327042,64.0);(147.504532,204.0);(147.868668,172.0);(148.147125,88.0);(148.357956,72.0);(148.649017,64.0);(149.005936,116.0);(149.390045,144.0);(149.716202,180.0);(150.069519,176.0);(150.498947,148.0);(150.884979,68.0);(151.643814,152.0);(153.12532,192.0);(155.488876,164.0);(156.224365,188.0);(157.027481,452.0);(157.645554,216.0);(158.036209,288.0);(158.371078,208.0);(159.138443,120.0);(160.038574,200.0);(160.235016,164.0);(160.348419,108.0);(160.799866,180.0);(161.059158,4456.0);(161.112976,64.0);(161.192978,60.0);(161.234253,84.0);(161.476959,108.0);(161.631271,124.0);(161.833771,132.0);(162.02626,176.0);(162.061356,760.0);(162.132675,56.0);(162.185898,88.0);(162.365906,40.0);(163.066635,112.0);(163.379395,108.0);(163.942093,196.0);(164.684509,132.0);(164.791809,220.0);(166.675064,188.0);(167.5009,136.0);(169.202713,196.0);(169.905029,240.0);(171.044769,248.0);(171.108322,208.0);(171.879822,152.0);(172.04425,136.0);(173.026688,156.0);(173.058655,536.0);(173.202682,156.0);(173.338913,92.0);(173.372986,108.0);(173.404434,108.0);(173.608917,96.0);(173.629898,128.0);(173.887009,148.0);(173.949997,180.0);(174.031128,12664.0);(174.081284,188.0);(174.162689,92.0);(174.22049,52.0);(174.304565,112.0);(174.343979,84.0);(174.630539,68.0);(174.70575,76.0);(174.777863,76.0);(174.970001,64.0);(175.036331,1348.0);(175.122726,72.0);(175.1754,40.0);(175.491653,60.0);(176.011459,96.0);(176.034561,296.0);(176.095963,72.0);(176.349594,96.0);(176.383957,108.0);(176.479141,72.0);(177.034821,160.0);(177.599319,40.0);(177.965546,52.0);(178.02095,224.0);(179.02652,144.0);(179.351562,64.0);(179.8797,92.0);(180.643951,68.0);(182.793015,48.0);(184.051819,112.0);(185.019821,256.0);(185.442322,152.0);(187.02037,164.0);(189.004379,200.0);(189.055679,492.0);(190.059296,204.0);(191.059372,160.0);(191.084137,112.0);(191.74501,84.0);(192.5009,20.0);(199.320221,148.0);(200.445786,92.0);(201.026672,116.0);(201.704514,96.0);(202.026108,8612.0);(202.091949,44.0);(202.151367,80.0);(202.188156,172.0);(202.230606,60.0);(202.270233,44.0);(202.312698,108.0);(202.52507,76.0);(202.597122,120.0);(202.87645,68.0);(202.916138,52.0);(203.02858,1400.0);(203.259338,72.0);(203.418274,80.0);(203.81871,40.0);(204.051788,52.0);(204.304901,44.0);(204.860016,84.0);(205.415894,84.0);(205.652725,104.0);(207.096619,76.0);(207.228394,52.0);(209.158218,84.0);(210.793472,232.0);(213.957886,56.0);(215.491943,156.0);(216.732529,152.0);(217.048569,1136.0);(217.674103,76.0);(218.008987,28.0);(218.052261,308.0);(219.55159,136.0);(229.074982,60.0);(239.81044,52.0);(244.944733,68.0);(296.602448,48.0);(325.117188,124.0);(341.636108,136.0);(383.585114,132.0);(515.721313,40.0);(552.64502,200.0);(676.996826,52.0);(754.884644,244.0);(816.098511,160.0);(850.68573,180.0);(878.659912,132.0);(894.768372,216.0);(901.759521,60.0);(953.88562,188.0);(954.568054,48.0);(999.437744,168.0);(1000.68396,140.0);(1008.651611,212.0);(1014.595825,20.0);(1049.060547,164.0);(1059.102173,184.0);(1060.650879,92.0);(1066.986572,208.0);(1077.407471,88.0);(1079.002075,160.0);(1081.356934,200.0);(1096.686646,192.0);(1100.08374,180.0);(1102.72583,152.0);(1110.61145,176.0);(1115.106445,228.0);(1117.067993,168.0);(1119.497314,204.0);(1139.020142,172.0);(1154.630127,192.0);(1162.73291,168.0);(1170.455322,116.0);(1189.804565,140.0);(1195.461426,28.0);(1213.032104,152.0);(1213.441162,156.0);(1221.413452,156.0);(1222.387451,132.0);(1228.581421,92.0);(1229.111694,172.0);(1230.165527,180.0);(1231.53418,88.0);(1275.49646,176.0);(1277.544434,240.0);(1281.737915,192.0);(1282.115601,188.0);(1283.277466,140.0);(1283.370239,232.0);(1289.430786,200.0);(1306.913696,144.0);(1310.701172,148.0);(1318.227295,68.0);(1324.318848,60.0);(1330.562378,168.0);(1332.189087,196.0);(1333.34436,148.0);(1339.93689,60.0);(1341.387085,224.0);(1347.254272,128.0);(1347.356567,140.0);(1356.511353,172.0);(1359.841431,192.0);(1363.425415,180.0);(1363.925171,120.0);(1369.737183,140.0);(1370.246582,168.0);(1376.538208,136.0);(1382.770264,164.0);(1385.191406,140.0);(1389.08313,116.0);(1390.819458,168.0);(1395.71521,116.0);(1406.681885,144.0);(1430.324219,184.0);(1436.420166,168.0);(1440.209351,164.0);(1444.306152,172.0);(1450.075562,160.0);(1455.879395,116.0);(1461.884888,108.0);(1464.138306,168.0);(1466.553467,136.0);(1466.667725,92.0);(1473.635132,236.0);(1474.834961,168.0);(1478.881104,192.0);(1482.189453,176.0);(1484.281982,172.0);(1484.358643,172.0);(1490.699341,160.0);(1490.837646,204.0);(1502.086304,156.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (158.035,0.1001);(161.059,1.1011);(173.058,0.7007);(174.03,0.6006);(185.022,1.1011);(186.025,0.1001);(189.053,1.2012);(190.056,0.1001);(202.024,8.90891);(203.028,0.8008);(216.037,0.1001);(216.903,0.1001);(217.048,100.0);(217.376,0.1001);(218.051,10.11011);(219.053,0.5005) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.053,0.8016);(117.069,0.1002);(118.04,0.3006);(129.032,0.1002);(130.04,0.3006);(131.048,1.002);(133.063,0.3006);(143.049,0.4008);(145.063,0.7014);(146.035,1.2024);(147.04,0.1002);(157.027,1.002);(158.035,1.70341);(159.04,0.2004);(161.058,18.03607);(162.061,1.50301);(171.043,0.1002);(173.057,4.20842);(174.029,12.92585);(175.033,1.1022);(185.021,7.21443);(186.025,0.8016);(189.053,8.51703);(190.056,0.8016);(201.017,0.2004);(201.912,0.1002);(202.024,78.45691);(202.253,0.1002);(203.027,7.81563);(204.029,0.4008);(216.039,0.1002);(216.893,0.1002);(217.047,100.0);(218.05,10.72144);(219.053,0.6012) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.053,1.5015);(116.058,0.2002);(117.067,0.2002);(118.041,1.9019);(119.043,0.1001);(129.032,0.8008);(130.04,0.7007);(131.048,3.8038);(132.052,0.4004);(133.063,0.5005);(143.048,0.5005);(144.055,0.2002);(145.028,2.4024);(146.035,8.20821);(147.039,0.7007);(157.027,3.003);(158.035,2.8028);(159.04,0.3003);(161.058,35.53553);(162.061,3.3033);(163.064,0.1001);(171.042,0.2002);(172.049,0.1001);(173.056,2.002);(174.029,67.46747);(175.033,6.00601);(176.035,0.2002);(185.021,5.80581);(186.026,0.7007);(189.053,6.10611);(190.056,0.6006);(201.017,0.2002);(201.886,0.1001);(202.024,100.0);(202.332,0.1001);(203.027,10.71071);(204.029,0.6006);(217.047,20.72072);(218.05,2.4024);(219.054,0.1001) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (115.0543,0.887776);(117.0705,0.751195);(118.0395,1.206465);(131.0502,0.500797);(146.0378,0.933303);(161.0591,5.850216);(173.0577,2.845436);(174.0312,3.528341);(185.0239,3.050307);(189.0532,4.234009);(201.0172,0.500797);(202.0259,19.326201);(202.0551,0.842249);(202.0759,0.569087);(216.0372,0.546324);(217.05,100.0) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (105.0709,1.206497);(115.0539,8.863109);(117.0674,2.273782);(118.0398,6.960557);(118.0442,1.392111);(129.0323,1.763341);(130.0425,1.809745);(131.0474,7.006961);(132.0192,1.067285);(143.05,1.531323);(145.0274,1.577726);(145.0312,2.273782);(145.062,1.62413);(146.037,8.027842);(157.0277,2.366589);(158.0388,4.269142);(161.0588,35.684455);(161.0962,1.763341);(173.0226,2.552204);(173.0574,4.176334);(174.0305,49.837587);(174.0684,2.412993);(174.0924,1.020882);(185.0227,6.032483);(185.0269,4.454756);(189.0546,5.336427);(189.0613,1.299304);(202.0252,100.0);(202.0627,1.670534);(202.0764,3.016241);(202.157,1.392111);(217.0485,29.976798) | |
| LC-MS/MS | LC-ESI-QTOF | positive | Not Available | View Spectrum | (101.034,3.164557);(102.0466,5.949367);(103.055,6.202532);(105.0689,4.050633);(115.0547,8.607595);(117.0263,4.43038);(117.0337,11.392405);(118.0411,82.531646);(129.0333,7.721519);(131.0489,10.379747);(145.0291,41.772152);(146.0364,17.594937);(161.0575,8.481013);(174.0302,100.0);(174.0672,5.063291);(202.0267,4.810127) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (114.882872,1.566175);(116.915642,1.977381);(132.952435,0.610455);(138.881122,2.026852);(144.935888,1.734729);(157.922269,1.605185);(160.961603,10.990907);(170.958663,0.771445);(171.935758,0.638306);(172.963867,15.185014);(173.960269,0.804772);(174.924401,0.658672);(184.922507,36.601519);(185.953504,0.703426);(186.905945,1.739776);(187.948891,3.990888);(188.95619,46.934917);(189.91908,0.986663);(198.915154,1.871046);(199.971373,1.368372);(200.975257,1.937812);(201.962222,100.0);(202.93043,2.172864);(216.960893,3.170543) | |
| LC-MS/MS | Linear Ion Trap | positive | Not Available | View Spectrum | (114.902033,1.580607);(116.935945,1.685428);(132.919608,0.605719);(138.877378,1.611687);(144.94517,1.865164);(157.91929,1.417641);(160.940448,10.863372);(170.931037,0.733579);(171.932399,0.628617);(172.965652,15.751522);(173.965935,1.012176);(174.947675,0.563243);(184.940405,36.149203);(185.931355,1.080692);(186.927425,1.14058);(187.951559,2.522864);(188.948166,42.289487);(189.938934,1.619025);(198.910982,1.457784);(199.959608,1.006425);(200.937604,1.457367);(201.960623,100.0);(202.957029,3.550841);(216.960039,3.072576) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (45.971882,2.702703);(54.740025,2.509653);(65.005836,3.796654);(80.807678,3.346203);(83.76123,2.316602);(91.48172,2.380952);(95.3675,2.574003);(101.043381,3.861004);(103.71772,2.767053);(110.063065,2.767053);(114.042725,2.960103);(114.868889,2.252252);(118.039627,5.148005);(119.047638,2.638353);(122.053497,3.024453);(126.86937,2.767053);(129.036346,2.380952);(137.463547,3.088803);(144.972321,2.767053);(145.065796,2.831403);(146.038635,2.123552);(146.079163,2.960103);(147.202301,2.380952);(148.097122,2.380952);(149.230392,3.088803);(153.819046,2.767053);(157.028442,4.118404);(158.03653,2.767053);(161.062897,11.325611);(162.060104,2.574003);(162.818558,2.445302);(171.020752,2.252252);(171.085831,3.410553);(171.117065,2.895753);(173.057938,2.960103);(174.031494,39.76834);(174.071716,2.702703);(175.037445,7.400257);(185.023972,3.861004);(187.041183,3.153153);(189.055984,6.241956);(190.052048,2.574003);(194.00705,2.380952);(195.009109,2.638353);(202.026535,19.81982);(203.029556,5.662806);(204.03006,2.960103);(210.165039,2.831403);(214.999512,2.445302);(215.092911,2.316602);(216.047089,2.831403);(216.112839,3.861004);(216.138596,3.603604);(217.014954,3.346203);(217.050278,100.0);(217.102737,2.638353);(217.110138,4.890605);(218.054199,12.483912);(218.104095,2.509653);(219.055145,2.638353);(220.060181,3.024453);(535.769409,2.252252) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | 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| |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (95.306679,1.010739);(96.138153,1.263424);(98.158699,1.484523);(100.124557,1.86355);(100.710922,1.200253);(100.888763,0.568541);(101.043823,0.947568);(101.064766,0.758054);(101.862679,0.663298);(102.045601,1.57928);(102.218536,1.484523);(102.881645,0.758054);(103.062096,1.452937);(103.079575,1.07391);(105.071426,1.452937);(106.897057,1.610865);(107.197701,1.105496);(107.414185,0.536955);(107.519409,0.568541);(108.456329,1.263424);(108.879585,1.547694);(108.956436,1.042325);(110.154282,1.358181);(111.310379,1.958307);(113.191315,1.010739);(114.484543,1.674037);(115.054085,3.537587);(115.494049,0.50537);(116.061348,1.674037);(117.032349,1.326595);(117.580292,0.78964);(117.649361,0.694883);(117.979889,1.57928);(118.041031,25.015793);(118.258934,0.915982);(118.590317,1.295009);(118.959061,1.042325);(119.044876,2.590019);(119.061111,1.326595);(119.661263,1.231838);(119.700455,1.358181);(120.016403,1.389766);(120.036026,1.042325);(120.090553,0.536955);(120.118904,1.200253);(120.134178,0.979154);(120.465988,0.821226);(121.036819,0.821226);(122.497322,1.610865);(122.728729,1.800379);(125.576164,1.358181);(125.770279,1.484523);(125.946671,1.358181);(126.559425,1.389766);(126.698288,1.358181);(126.749817,1.105496);(127.144501,1.389766);(128.458511,1.200253);(129.00499,1.421352);(129.030975,2.432091);(129.494629,1.989893);(129.795135,1.57928);(129.917618,1.168667);(130.039932,1.674037);(130.514923,1.07391);(131.001968,1.389766);(131.046509,2.590019);(131.501328,0.252685);(132.050323,3.063803);(132.319687,1.389766);(133.063629,1.105496);(133.50827,2.021478);(134.674469,1.452937);(134.94252,1.295009);(135.039642,1.231838);(135.067398,1.137081);(135.247879,1.326595);(135.282608,1.07391);(135.620804,0.758054);(135.674118,1.010739);(135.912491,0.726469);(137.503632,1.737208);(137.623795,1.547694);(138.367279,1.452937);(139.688507,2.084649);(140.291351,1.07391);(140.574387,1.105496);(141.070374,0.221099);(142.970245,1.042325);(143.049789,1.200253);(143.491898,0.78964);(143.656448,0.979154);(144.214371,1.263424);(144.916351,1.674037);(145.027267,10.897031);(145.072128,1.358181);(145.127274,0.758054);(146.034637,20.751737);(146.095154,0.442198);(146.145676,0.315856);(146.239532,0.442198);(147.043106,4.042956);(147.18454,0.50537);(147.327042,0.50537);(147.504532,1.610865);(147.868668,1.358181);(148.147125,0.694883);(148.357956,0.568541);(148.649017,0.50537);(149.005936,0.915982);(149.390045,1.137081);(149.716202,1.421352);(150.069519,1.389766);(150.498947,1.168667);(150.884979,0.536955);(151.643814,1.200253);(153.12532,1.516109);(155.488876,1.295009);(156.224365,1.484523);(157.027481,3.569172);(157.645554,1.705622);(158.036209,2.274163);(158.371078,1.642451);(159.138443,0.947568);(160.038574,1.57928);(160.235016,1.295009);(160.348419,0.852811);(160.799866,1.421352);(161.059158,35.186355);(161.112976,0.50537);(161.192978,0.473784);(161.234253,0.663298);(161.476959,0.852811);(161.631271,0.979154);(161.833771,1.042325);(162.02626,1.389766);(162.061356,6.001263);(162.132675,0.442198);(162.185898,0.694883);(162.365906,0.315856);(163.066635,0.884397);(163.379395,0.852811);(163.942093,1.547694);(164.684509,1.042325);(164.791809,1.737208);(166.675064,1.484523);(167.5009,1.07391);(169.202713,1.547694);(169.905029,1.895136);(171.044769,1.958307);(171.108322,1.642451);(171.879822,1.200253);(172.04425,1.07391);(173.026688,1.231838);(173.058655,4.23247);(173.202682,1.231838);(173.338913,0.726469);(173.372986,0.852811);(173.404434,0.852811);(173.608917,0.758054);(173.629898,1.010739);(173.887009,1.168667);(173.949997,1.421352);(174.031128,100.0);(174.081284,1.484523);(174.162689,0.726469);(174.22049,0.410613);(174.304565,0.884397);(174.343979,0.663298);(174.630539,0.536955);(174.70575,0.600126);(174.777863,0.600126);(174.970001,0.50537);(175.036331,10.644346);(175.122726,0.568541);(175.1754,0.315856);(175.491653,0.473784);(176.011459,0.758054);(176.034561,2.337334);(176.095963,0.568541);(176.349594,0.758054);(176.383957,0.852811);(176.479141,0.568541);(177.034821,1.263424);(177.599319,0.315856);(177.965546,0.410613);(178.02095,1.768793);(179.02652,1.137081);(179.351562,0.50537);(179.8797,0.726469);(180.643951,0.536955);(182.793015,0.379027);(184.051819,0.884397);(185.019821,2.021478);(185.442322,1.200253);(187.02037,1.295009);(189.004379,1.57928);(189.055679,3.885028);(190.059296,1.610865);(191.059372,1.263424);(191.084137,0.884397);(191.74501,0.663298);(192.5009,0.157928);(199.320221,1.168667);(200.445786,0.726469);(201.026672,0.915982);(201.704514,0.758054);(202.026108,68.00379);(202.091949,0.347442);(202.151367,0.631712);(202.188156,1.358181);(202.230606,0.473784);(202.270233,0.347442);(202.312698,0.852811);(202.52507,0.600126);(202.597122,0.947568);(202.87645,0.536955);(202.916138,0.410613);(203.02858,11.054959);(203.259338,0.568541);(203.418274,0.631712);(203.81871,0.315856);(204.051788,0.410613);(204.304901,0.347442);(204.860016,0.663298);(205.415894,0.663298);(205.652725,0.821226);(207.096619,0.600126);(207.228394,0.410613);(209.158218,0.663298);(210.793472,1.831965);(213.957886,0.442198);(215.491943,1.231838);(216.732529,1.200253);(217.048569,8.97031);(217.674103,0.600126);(218.008987,0.221099);(218.052261,2.432091);(219.55159,1.07391);(229.074982,0.473784);(239.81044,0.410613);(244.944733,0.536955);(296.602448,0.379027);(325.117188,0.979154);(341.636108,1.07391);(383.585114,1.042325);(515.721313,0.315856);(552.64502,1.57928);(676.996826,0.410613);(754.884644,1.926721);(816.098511,1.263424);(850.68573,1.421352);(878.659912,1.042325);(894.768372,1.705622);(901.759521,0.473784);(953.88562,1.484523);(954.568054,0.379027);(999.437744,1.326595);(1000.68396,1.105496);(1008.651611,1.674037);(1014.595825,0.157928);(1049.060547,1.295009);(1059.102173,1.452937);(1060.650879,0.726469);(1066.986572,1.642451);(1077.407471,0.694883);(1079.002075,1.263424);(1081.356934,1.57928);(1096.686646,1.516109);(1100.08374,1.421352);(1102.72583,1.200253);(1110.61145,1.389766);(1115.106445,1.800379);(1117.067993,1.326595);(1119.497314,1.610865);(1139.020142,1.358181);(1154.630127,1.516109);(1162.73291,1.326595);(1170.455322,0.915982);(1189.804565,1.105496);(1195.461426,0.221099);(1213.032104,1.200253);(1213.441162,1.231838);(1221.413452,1.231838);(1222.387451,1.042325);(1228.581421,0.726469);(1229.111694,1.358181);(1230.165527,1.421352);(1231.53418,0.694883);(1275.49646,1.389766);(1277.544434,1.895136);(1281.737915,1.516109);(1282.115601,1.484523);(1283.277466,1.105496);(1283.370239,1.831965);(1289.430786,1.57928);(1306.913696,1.137081);(1310.701172,1.168667);(1318.227295,0.536955);(1324.318848,0.473784);(1330.562378,1.326595);(1332.189087,1.547694);(1333.34436,1.168667);(1339.93689,0.473784);(1341.387085,1.768793);(1347.254272,1.010739);(1347.356567,1.105496);(1356.511353,1.358181);(1359.841431,1.516109);(1363.425415,1.421352);(1363.925171,0.947568);(1369.737183,1.105496);(1370.246582,1.326595);(1376.538208,1.07391);(1382.770264,1.295009);(1385.191406,1.105496);(1389.08313,0.915982);(1390.819458,1.326595);(1395.71521,0.915982);(1406.681885,1.137081);(1430.324219,1.452937);(1436.420166,1.326595);(1440.209351,1.295009);(1444.306152,1.358181);(1450.075562,1.263424);(1455.879395,0.915982);(1461.884888,0.852811);(1464.138306,1.326595);(1466.553467,1.07391);(1466.667725,0.726469);(1473.635132,1.86355);(1474.834961,1.326595);(1478.881104,1.516109);(1482.189453,1.389766);(1484.281982,1.358181);(1484.358643,1.358181);(1490.699341,1.263424);(1490.837646,1.610865);(1502.086304,1.231838) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (74.284988,1.329385);(77.039619,1.559007);(78.043808,1.571092);(79.056137,0.942655);(83.176773,0.767418);(85.521942,1.673817);(85.992172,1.758414);(87.064423,1.148106);(89.038269,20.907608);(90.020607,1.087679);(90.046822,13.263641);(91.048897,2.537918);(92.028,2.465406);(92.694473,0.471328);(95.047394,2.924648);(97.500618,0.737205);(102.046547,1.347513);(103.054016,1.172276);(105.070213,4.592423);(108.494965,1.534836);(114.049423,1.02121);(115.052223,5.849296);(116.052658,1.015167);(117.03376,1.661732);(118.005951,1.812798);(118.041534,32.328237);(118.497467,2.084718);(119.046333,1.069551);(119.49778,3.800834);(120.014343,0.628437);(122.038445,0.924527);(127.500359,1.468367);(129.030182,3.534957);(130.043839,2.749411);(131.044876,0.906399);(132.049469,1.516708);(141.226715,1.95178);(145.030334,9.565533);(145.064362,3.577255);(146.034393,16.007009);(147.039474,1.843012);(151.276703,1.456281);(157.028564,5.456523);(158.025238,2.773581);(161.059784,36.310351);(162.066574,2.386851);(163.217377,1.051423);(171.053986,1.450239);(173.024963,1.552964);(173.057083,1.401897);(174.03093,100.0);(174.064011,0.827845);(175.01062,1.075594);(175.03595,1.468367);(175.066254,1.305215);(178.032806,0.713034);(185.023758,9.867666);(189.054245,12.617077);(192.034225,0.852015);(201.021606,1.383769);(202.025665,98.761254);(202.385681,0.4532);(202.727402,0.4532);(203.027252,8.495982);(204.582687,0.580095);(216.956161,0.761375);(217.049484,83.431023);(218.051544,2.580216);(220.608093,0.761375);(1531.654541,1.649647);(1712.434204,1.166234);(1891.914185,1.685902);(1921.190674,0.429029) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (74.015282,0.204119);(74.076668,0.372003);(79.054741,0.283834);(81.687912,0.359925);(86.234329,0.237937);(89.037155,2.119693);(90.044823,4.932665);(91.048279,0.772994);(97.70681,0.287457);(99.420517,0.310405);(101.443184,0.252431);(102.045212,0.344224);(105.044167,0.792318);(105.069778,0.91793);(106.07309,0.177547);(109.504868,0.353886);(115.056213,1.678845);(115.886833,0.336977);(116.064735,0.336977);(117.031258,0.150975);(117.066093,0.250015);(118.040977,9.629809);(118.286392,0.212573);(119.043701,0.572498);(120.047768,0.502446);(122.034523,0.169092);(122.572128,0.283834);(127.335991,0.300743);(129.033249,0.936047);(129.334732,0.218612);(130.040771,0.501238);(131.04834,1.97838);(132.017456,0.182378);(132.055069,0.243976);(133.068863,0.380458);(133.575806,0.240353);(141.204453,0.157014);(143.047974,0.756084);(145.027863,4.984601);(146.036606,7.019748);(146.142776,0.161846);(147.040009,0.605109);(153.684799,0.132858);(155.063904,0.332146);(156.017334,0.216197);(156.118896,0.305574);(157.025497,1.535117);(158.035278,1.21988);(159.058853,0.184794);(161.014359,0.237937);(161.059769,16.316203);(162.02597,0.125611);(162.062378,1.689716);(163.399704,0.200495);(165.096802,0.177547);(172.046234,0.173924);(173.019455,0.483121);(173.059814,1.642611);(173.597397,0.358717);(174.030624,40.36838);(175.036041,2.9567);(175.232941,0.130443);(175.914856,0.100248);(176.439972,0.260885);(176.486237,0.231898);(180.296387,0.214989);(181.271927,0.150975);(185.023926,3.857721);(189.056,3.50625);(190.059799,0.166677);(194.710159,0.394951);(200.506897,0.201703);(201.021423,0.124404);(201.972519,0.370795);(202.026093,39.047044);(203.030228,3.334742);(204.031937,0.217404);(204.389526,0.207742);(204.646927,0.143728);(204.788498,0.218612);(207.841415,0.498822);(216.801727,0.279002);(216.93924,0.161846);(216.960114,0.246392);(216.985916,0.196872);(217.049713,100.0);(217.549576,0.169092);(217.814728,0.105079);(217.903107,0.160638);(218.054077,5.801075);(219.033905,0.153391);(219.71463,0.160638);(219.759521,0.19808);(220.041016,0.186002);(220.800522,0.205326);(227.259705,0.121988);(232.122635,0.200495);(234.188431,0.332146);(1087.425781,0.117157);(1205.272217,0.821306);(1560.975464,0.167885);(1905.793213,0.155807) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0529,1.6);(117.0323,4.54);(118.0402,27.17);(119.0437,2.64);(129.0328,3.35);(131.0484,4.78);(145.0282,42.54);(146.0353,21.4);(147.0392,2.39);(157.0282,1.08);(158.0355,1.04);(161.0597,7.48);(173.0232,1.23);(174.0313,100.0);(175.0344,11.98);(176.0363,1.26);(202.0263,5.42) | |
| 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 | (115.0541,5.21);(117.0697,2.8);(131.049,1.9);(143.049,1.0);(145.0646,2.1);(146.0361,1.0);(157.0283,1.4);(158.0362,3.0);(161.0596,33.23);(173.0596,7.91);(174.031,14.01);(185.0232,13.71);(189.0545,14.51);(202.0259,100.0);(217.0493,89.89) | |
| 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 | (161.0597,1.87);(173.0598,1.65);(185.0234,2.11);(189.0547,2.28);(202.0261,9.91);(217.0495,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0529,1.88);(118.0402,4.63);(129.0327,1.28);(130.0402,1.04);(131.0485,4.35);(145.0281,4.5);(146.0359,12.52);(147.0394,1.3);(157.0283,3.65);(158.0356,2.59);(161.0597,38.82);(162.063,4.42);(173.0596,1.71);(174.0314,97.43);(175.0345,10.25);(185.0234,4.93);(189.0547,5.1);(202.0265,100.0);(203.0296,10.44);(204.0316,1.22);(217.0497,12.18);(218.0529,1.75) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.0532,1.12);(118.0405,11.53);(119.044,1.15);(129.033,1.64);(131.0487,3.61);(145.0284,15.19);(146.036,16.23);(147.0395,1.72);(157.0284,1.73);(158.0355,1.09);(161.0599,13.83);(162.0633,1.65);(174.0317,100.0);(175.0347,10.76);(176.0367,1.08);(202.0265,17.63);(203.0298,2.22) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (146.0356,1.46);(158.0358,1.74);(161.0596,17.69);(162.0627,1.83);(173.0596,5.0);(174.0311,13.38);(175.0344,1.45);(185.0233,8.02);(189.0546,9.17);(190.0578,1.12);(202.0264,73.06);(203.0295,7.43);(217.05,100.0);(218.053,14.6);(219.0549,1.59) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.0264,3.73);(217.0503,100.0);(218.0534,20.74);(219.0553,2.18) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (105.0709,1.21);(115.0539,8.86);(117.0674,2.27);(118.0398,6.96);(118.0442,1.39);(129.0323,1.76);(130.0425,1.81);(131.0474,7.01);(132.0192,1.07);(143.05,1.53);(145.0274,1.58);(145.0312,2.27);(145.062,1.62);(146.037,8.03);(157.0277,2.37);(158.0388,4.27);(161.0588,35.68);(161.0962,1.76);(173.0226,2.55);(173.0574,4.18);(174.0305,49.84);(174.0684,2.41);(174.0924,1.02);(185.0227,6.03);(185.0269,4.45);(189.0546,5.34);(189.0613,1.3);(202.0252,100.0);(202.0627,1.67);(202.0764,3.02);(202.157,1.39);(217.0485,29.98) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (101.034,3.16);(102.0466,5.95);(103.055,6.2);(105.0689,4.05);(115.0547,8.61);(117.0263,4.43);(117.0337,11.39);(118.0411,82.53);(129.0333,7.72);(131.0489,10.38);(145.0291,41.77);(146.0364,17.59);(161.0575,8.48);(174.0302,100.0);(174.0672,5.06);(202.0267,4.81) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (60.9509,2.33);(60.9872,5.74);(63.0232,1.88);(64.0303,1.93);(75.0227,1.01);(77.0397,9.61);(79.0547,3.23);(89.0394,63.82);(90.0472,95.27);(90.9801,8.96);(92.0266,2.57);(101.0391,3.13);(102.0472,3.62);(103.0542,4.65);(105.0697,2.24);(105.9669,3.7);(115.0548,7.43);(117.0339,9.31);(118.0417,67.42);(120.9899,3.21);(123.941,3.34);(129.0339,4.31);(130.0416,1.45);(131.049,7.85);(145.0285,27.9);(146.0361,23.49);(157.0272,1.79);(161.0592,11.08);(174.0311,100.0);(202.0257,7.24) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (90.0468,1.19);(105.0689,1.17);(115.0543,5.71);(117.07,2.32);(118.0411,2.53);(120.99,5.93);(131.0492,2.97);(138.999,13.32);(145.0636,1.52);(146.0357,3.69);(157.0282,2.23);(158.036,3.25);(161.0597,33.69);(173.0592,5.5);(174.0308,28.31);(185.0231,10.96);(189.0541,12.06);(202.026,100.0);(217.0495,61.3) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (120.9925,1.69);(134.9564,4.8);(138.9999,24.47);(161.0583,4.09);(173.0575,1.79);(174.034,2.65);(177.0086,1.18);(178.9449,3.3);(185.0219,2.35);(189.0529,1.1);(202.0275,13.9);(217.0499,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (138.9994,5.74);(161.0593,1.52);(174.0307,1.24);(185.0235,1.34);(189.0547,1.56);(202.0258,7.52);(217.0498,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (102.929,1.58);(105.0675,2.49);(115.0528,5.52);(117.0651,1.04);(118.0427,7.62);(118.9242,1.17);(120.9895,29.03);(123.9739,2.03);(129.0338,1.94);(130.0365,1.11);(131.0496,3.42);(132.9542,1.95);(134.9563,14.58);(139.0004,32.97);(140.9953,23.98);(145.0604,3.42);(146.0358,6.73);(147.039,1.44);(151.5092,1.44);(157.028,1.95);(158.0347,2.83);(161.0601,30.69);(168.9508,1.02);(170.9882,1.82);(173.0609,4.64);(174.031,46.66);(185.0242,10.41);(189.0547,11.39);(201.0,1.12);(202.0263,100.0);(217.05,61.01) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (100.031,1.16);(102.0456,5.32);(103.0539,2.84);(104.0522,1.13);(105.0706,3.88);(105.9642,7.18);(107.9615,4.05);(115.0526,8.57);(115.9937,1.02);(117.0318,7.9);(118.0394,66.56);(118.9171,1.68);(120.9893,9.48);(122.9851,7.81);(123.9768,2.41);(125.9704,4.44);(129.0322,2.82);(130.0396,1.05);(131.0479,10.05);(133.0666,1.25);(139.0008,1.17);(145.0274,26.9);(146.0345,20.73);(157.0322,1.05);(161.057,9.95);(174.0305,100.0);(202.0234,3.91) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (89.03766,4.22);(90.04692,2.93);(115.05548,6.44);(117.07388,1.16);(118.03857,9.39);(129.03255,1.6);(131.049,6.56);(145.03,2.99);(146.03563,8.72);(157.02969,2.54);(158.03546,2.76);(161.05957,33.85);(173.05836,4.82);(174.03082,66.86);(185.02214,6.43);(189.05453,9.97);(202.02643,100.0);(217.05284,80.74) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.053,1.5);(118.041,1.9);(131.048,3.8);(145.028,2.4);(146.035,8.21);(157.027,3.0);(158.035,2.8);(161.058,35.54);(162.061,3.3);(173.056,2.0);(174.029,67.47);(175.033,6.01);(185.021,5.81);(189.053,6.11);(202.024,100.0);(203.027,10.71);(217.047,20.72);(218.05,2.4) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (161.059,1.1);(185.022,1.1);(189.053,1.2);(202.024,8.91);(217.048,100.0);(218.051,10.11) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (118.0395,1.21);(161.0591,5.85);(173.0577,2.85);(174.0312,3.53);(185.0239,3.05);(189.0532,4.23);(202.0259,19.33);(217.05,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (131.048,1.0);(146.035,1.2);(157.027,1.0);(158.035,1.7);(161.058,18.04);(162.061,1.5);(173.057,4.21);(174.029,12.93);(175.033,1.1);(185.021,7.21);(189.053,8.52);(202.024,78.46);(203.027,7.82);(217.047,100.0);(218.05,10.72) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (65.0385,1.88);(66.0464,8.86);(79.0542,2.82);(89.0385,32.85);(90.0464,50.41);(91.0542,2.59);(92.0256,1.46);(94.0413,1.27);(95.0491,4.14);(97.0076,1.66);(101.0386,1.07);(102.0464,3.24);(103.0542,4.31);(105.0699,2.67);(115.0542,8.45);(117.0335,1.85);(118.0413,55.77);(129.0334,4.37);(131.0491,8.41);(145.0284,24.39);(146.0362,21.1);(157.0285,2.21);(158.0362,1.05);(161.0597,15.03);(174.0311,100.0);(178.0261,1.12);(202.026,9.52) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (115.053,1.4);(118.041,1.8);(131.048,3.7);(145.028,2.3);(146.035,8.11);(157.027,2.9);(158.035,2.7);(161.058,35.44);(162.061,3.2);(173.056,1.9);(174.029,67.37);(175.033,5.91);(185.021,5.71);(189.053,6.01);(202.024,100.0);(203.027,10.61);(217.047,20.62);(218.05,2.3) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (146.035,1.1);(158.035,1.6);(161.058,17.92);(162.061,1.4);(173.057,4.1);(174.029,12.81);(175.033,1.0);(185.021,7.11);(189.053,8.41);(202.024,78.38);(203.027,7.71);(217.047,100.0);(218.05,10.61) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (202.026,2.2);(217.0494,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (91.0542,1.93);(105.0699,2.36);(115.0542,10.26);(117.0699,2.3);(118.0412,5.72);(129.0334,1.57);(131.0491,6.48);(133.0646,1.26);(143.0491,1.09);(145.0284,1.78);(146.0362,9.91);(157.0284,4.83);(158.0362,3.84);(161.0597,53.97);(173.0597,2.67);(174.0311,73.81);(185.0233,7.53);(189.0546,6.92);(202.026,100.0);(217.0495,13.86) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (66.0463,2.42);(79.0542,1.55);(89.0385,4.2);(90.0464,9.77);(91.0542,2.23);(95.0491,1.08);(102.0464,1.22);(103.0542,2.45);(105.0699,2.72);(115.0542,8.19);(118.0413,21.94);(129.0334,2.91);(131.0491,8.08);(145.0284,7.93);(146.0362,17.73);(157.0284,3.59);(158.0362,1.87);(161.0597,29.23);(174.0311,100.0);(185.0233,1.57);(189.0544,1.14);(202.026,31.55) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0068078374);(44.99765427,0.0136907267);(57.03403978,0.0000585018);(117.0340398,0.0001440546);(143.0496898,0.0004100312);(169.0289544,0.0023160951);(173.0602545,0.1565048972);(187.0395191,0.5296143774);(217.0500838,99.29045348) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.0539984852);(44.99765427,0.0121353325);(57.03403978,0.0006149542);(117.0340398,0.0334326005);(143.0496898,0.0509176518);(169.0289544,0.0030311222);(173.0602545,4.167250616);(187.0395191,1.199848695);(217.0500838,94.47877054) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.4537571967);(44.99765427,2.671034156);(57.03403978,1.830381278);(117.0340398,5.517981392);(143.0496898,9.413113269);(169.0289544,7.159400843);(173.0602545,23.94086444);(187.0395191,21.79199492);(217.0500838,27.2214725) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.0095849806);(55.01838972,0.0009211766);(115.0183897,0.0026888875);(141.0340398,0.0456598148);(167.0133043,0.0004957172);(171.0446045,18.38777982);(185.023869,0.501684559);(215.0344337,81.05118504) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.0862219839);(55.01838972,0.066788321);(115.0183897,0.1786032652);(141.0340398,0.5994724901);(167.0133043,0.0154933176);(171.0446045,24.25006296);(185.023869,2.95041404);(215.0344337,71.85294362) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.7726156245);(55.01838972,5.788559929);(115.0183897,11.14874955);(141.0340398,20.32324624);(167.0133043,0.6757296806);(171.0446045,47.35514692);(185.023869,3.761670998);(215.0344337,10.17428106) | |
| 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 | (157.0295,40.63);(159.04515,29.48);(159.04515,29.48);(159.04515,29.48);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32);(187.04007,42.32) | |
| 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 | (189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(189.05462,20.67);(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 | (147.04406,40.48);(147.04406,40.48);(147.04406,40.48);(147.04406,40.48);(147.04406,40.48);(147.04406,40.48);(171.04406,42.62);(171.04406,42.62);(171.04406,42.62);(173.05971,69.29);(173.05971,69.29);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(189.05462,19.0);(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);(217.04954,100.0) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available