Xylose
precursor
Showing entry for Xylose
Identification
- PhytoHub ID
- PHUB002335
- Name
- Xylose
- Systematic Name
- (3R,4S,5R)-oxane-2,3,4,5-tetrol
- Synonyms
- D-xylopentose
- D-Xylopyranose
- CAS Number
- 10257-31-5
- Average Mass
- 150.13
- Monoisotopic Mass
- 150.052823422
- Chemical Formula
- C5H10O5
- IUPAC Name
- (3R,4S,5R)-oxane-2,3,4,5-tetrol
- InChI Key
- SRBFZHDQGSBBOR-IOVATXLUSA-N
- InChI Identifier
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1
- SMILES
[H][C@@]1(O)COC([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Xylose
Calculated Properties
- Solubility (ALOGPS)
- 1.22e+03 g/l
- LogS (ALOGPS)
- 0.91
- LogP (ALOGPS)
- -2.57
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 0
- Polar Surface Area
- 90.15
- Refractivity
- 29.96089999999999
- Polarizability
- 13.30615672743472
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.526571835018269
- pKa (strongest acidic)
- 11.31062424774241
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Pentoses
- Alternative Parent Names
- ["Hemiacetals", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Aldoses", "D-xylose"]
- Substituent Names
- ["Alcohol", "Aliphatic heteromonocyclic compound", "Hemiacetal", "Hydrocarbon derivative", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Pentose monosaccharide", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.900901);(86.0,1.301301);(87.0,1.401401);(88.0,1.001001);(89.0,12.012012);(90.0,1.001001);(91.0,0.500501);(92.0,0.1001);(94.0,0.1001);(95.0,0.1001);(96.0,0.1001);(97.0,0.1001);(98.0,0.500501);(99.0,0.900901);(100.0,4.004004);(101.0,4.004004);(102.0,2.102102);(103.0,100.0);(104.0,9.109109);(105.0,7.807808);(106.0,0.500501);(107.0,0.1001);(111.0,0.3003);(112.0,0.4004);(113.0,0.900901);(114.0,2.402402);(115.0,1.801802);(116.0,1.401401);(117.0,9.80981);(118.0,1.101101);(119.0,1.601602);(120.0,0.2002);(121.0,0.1001);(125.0,0.1001);(126.0,0.500501);(127.0,0.700701);(128.0,0.800801);(129.0,9.009009);(130.0,2.102102);(131.0,5.005005);(132.0,0.900901);(133.0,12.412412);(134.0,1.701702);(135.0,1.001001);(136.0,0.1001);(140.0,0.2002);(141.0,0.2002);(142.0,0.800801);(143.0,2.102102);(144.0,0.3003);(145.0,1.501502);(146.0,0.3003);(147.0,35.535536);(148.0,5.505506);(149.0,3.603604);(150.0,0.4004);(151.0,0.2002);(154.0,0.1001);(156.0,0.1001);(157.0,0.500501);(158.0,1.101101);(159.0,0.4004);(160.0,10.31031);(161.0,2.202202);(162.0,0.500501);(163.0,2.102102);(164.0,0.3003);(165.0,0.1001);(168.0,0.900901);(169.0,0.2002);(170.0,0.2002);(172.0,0.4004);(173.0,0.800801);(174.0,0.900901);(175.0,1.201201);(176.0,0.2002);(177.0,0.4004);(178.0,0.1001);(179.0,0.1001);(182.0,0.1001);(184.0,0.2002);(185.0,0.1001);(186.0,0.2002);(187.0,0.1001);(188.0,0.1001);(189.0,10.11011);(190.0,2.002002);(191.0,3.503504);(192.0,0.600601);(193.0,0.3003);(198.0,0.600601);(199.0,0.1001);(200.0,0.4004);(201.0,0.3003);(202.0,0.1001);(203.0,0.4004);(204.0,3.103103);(205.0,3.903904);(206.0,0.800801);(207.0,0.700701);(208.0,0.1001);(214.0,0.1001);(215.0,0.2002);(216.0,1.001001);(217.0,41.041041);(218.0,8.708709);(219.0,3.703704);(220.0,0.4004);(221.0,0.900901);(222.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.1001);(231.0,0.600601);(232.0,0.3003);(233.0,2.702703);(234.0,2.302302);(235.0,0.500501);(236.0,0.1001);(240.0,0.2002);(241.0,0.1001);(242.0,0.4004);(243.0,0.1001);(244.0,0.1001);(246.0,0.2002);(248.0,0.3003);(249.0,0.1001);(256.0,0.500501);(257.0,0.3003);(258.0,0.2002);(262.0,1.001001);(263.0,0.3003);(264.0,0.1001);(265.0,0.1001);(272.0,0.1001);(274.0,0.3003);(275.0,0.1001);(277.0,3.203203);(278.0,0.900901);(279.0,0.500501);(288.0,0.3003);(291.0,0.3003);(292.0,0.1001);(305.0,0.1001);(306.0,0.4004);(307.0,14.314314);(308.0,4.104104);(309.0,2.002002);(310.0,0.3003);(318.0,0.1001);(319.0,0.1001);(330.0,0.2002);(331.0,0.1001);(332.0,0.1001);(362.0,0.1001);(364.0,0.1001);(388.0,0.1001);(395.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.800801);(86.0,0.600601);(87.0,1.101101);(88.0,0.800801);(89.0,16.416416);(90.0,1.301301);(91.0,0.600601);(92.0,0.1001);(94.0,0.1001);(97.0,0.1001);(98.0,0.2002);(99.0,0.900901);(100.0,5.105105);(101.0,3.603604);(102.0,2.002002);(103.0,100.0);(104.0,9.409409);(105.0,6.106106);(106.0,0.2002);(107.0,0.1001);(111.0,0.3003);(112.0,0.2002);(113.0,0.800801);(114.0,0.800801);(115.0,1.201201);(116.0,1.101101);(117.0,10.41041);(118.0,1.101101);(119.0,1.801802);(120.0,0.3003);(121.0,0.1001);(125.0,0.1001);(126.0,0.500501);(127.0,0.600601);(128.0,0.3003);(129.0,10.11011);(130.0,2.002002);(131.0,5.105105);(132.0,0.800801);(133.0,12.112112);(134.0,1.501502);(135.0,0.900901);(136.0,0.1001);(140.0,0.2002);(141.0,0.1001);(142.0,0.500501);(143.0,2.102102);(144.0,0.3003);(145.0,0.900901);(146.0,0.2002);(147.0,34.134134);(148.0,5.205205);(149.0,3.303303);(150.0,0.2002);(151.0,0.2002);(157.0,0.800801);(158.0,0.600601);(159.0,0.4004);(160.0,7.407407);(161.0,2.002002);(162.0,0.3003);(163.0,1.501502);(164.0,0.2002);(166.0,0.1001);(168.0,0.1001);(169.0,0.1001);(170.0,0.1001);(172.0,0.3003);(173.0,0.600601);(174.0,0.800801);(175.0,1.101101);(176.0,0.2002);(177.0,0.600601);(178.0,0.1001);(179.0,0.1001);(184.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.2002);(189.0,10.21021);(190.0,2.102102);(191.0,2.902903);(192.0,0.500501);(193.0,0.2002);(198.0,0.1001);(200.0,0.2002);(201.0,0.3003);(202.0,0.2002);(203.0,0.500501);(204.0,2.902903);(205.0,4.104104);(206.0,0.800801);(207.0,0.500501);(208.0,0.1001);(214.0,0.2002);(215.0,0.1001);(216.0,0.4004);(217.0,40.540541);(218.0,8.408408);(219.0,3.503504);(220.0,0.4004);(221.0,0.700701);(222.0,0.2002);(230.0,0.1001);(231.0,0.500501);(232.0,0.3003);(233.0,3.403403);(234.0,0.900901);(235.0,0.4004);(240.0,0.2002);(242.0,0.1001);(246.0,0.1001);(248.0,0.2002);(250.0,0.1001);(253.0,0.1001);(256.0,0.3003);(257.0,0.1001);(261.0,0.1001);(262.0,0.900901);(263.0,0.2002);(274.0,0.1001);(277.0,2.802803);(278.0,0.800801);(279.0,0.4004);(288.0,0.1001);(291.0,0.3003);(292.0,0.1001);(305.0,0.1001);(306.0,0.3003);(307.0,12.912913);(308.0,3.603604);(309.0,1.701702);(310.0,0.2002);(330.0,0.1001);(429.0,0.1001);(431.0,0.1001);(434.0,0.1001);(435.0,0.2002);(443.0,0.2002);(444.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.900901);(86.0,1.301301);(87.0,1.401401);(88.0,1.001001);(89.0,12.012012);(90.0,1.001001);(91.0,0.500501);(92.0,0.1001);(94.0,0.1001);(95.0,0.1001);(96.0,0.1001);(97.0,0.1001);(98.0,0.500501);(99.0,0.900901);(100.0,4.004004);(101.0,4.004004);(102.0,2.102102);(103.0,100.0);(104.0,9.109109);(105.0,7.807808);(106.0,0.500501);(107.0,0.1001);(111.0,0.3003);(112.0,0.4004);(113.0,0.900901);(114.0,2.402402);(115.0,1.801802);(116.0,1.401401);(117.0,9.80981);(118.0,1.101101);(119.0,1.601602);(120.0,0.2002);(121.0,0.1001);(125.0,0.1001);(126.0,0.500501);(127.0,0.700701);(128.0,0.800801);(129.0,9.009009);(130.0,2.102102);(131.0,5.005005);(132.0,0.900901);(133.0,12.412412);(134.0,1.701702);(135.0,1.001001);(136.0,0.1001);(140.0,0.2002);(141.0,0.2002);(142.0,0.800801);(143.0,2.102102);(144.0,0.3003);(145.0,1.501502);(146.0,0.3003);(147.0,35.535536);(148.0,5.505506);(149.0,3.603604);(150.0,0.4004);(151.0,0.2002);(154.0,0.1001);(156.0,0.1001);(157.0,0.500501);(158.0,1.101101);(159.0,0.4004);(160.0,10.31031);(161.0,2.202202);(162.0,0.500501);(163.0,2.102102);(164.0,0.3003);(165.0,0.1001);(168.0,0.900901);(169.0,0.2002);(170.0,0.2002);(172.0,0.4004);(173.0,0.800801);(174.0,0.900901);(175.0,1.201201);(176.0,0.2002);(177.0,0.4004);(178.0,0.1001);(179.0,0.1001);(182.0,0.1001);(184.0,0.2002);(185.0,0.1001);(186.0,0.2002);(187.0,0.1001);(188.0,0.1001);(189.0,10.11011);(190.0,2.002002);(191.0,3.503504);(192.0,0.600601);(193.0,0.3003);(198.0,0.600601);(199.0,0.1001);(200.0,0.4004);(201.0,0.3003);(202.0,0.1001);(203.0,0.4004);(204.0,3.103103);(205.0,3.903904);(206.0,0.800801);(207.0,0.700701);(208.0,0.1001);(214.0,0.1001);(215.0,0.2002);(216.0,1.001001);(217.0,41.041041);(218.0,8.708709);(219.0,3.703704);(220.0,0.4004);(221.0,0.900901);(222.0,0.1001);(228.0,0.1001);(229.0,0.1001);(230.0,0.1001);(231.0,0.600601);(232.0,0.3003);(233.0,2.702703);(234.0,2.302302);(235.0,0.500501);(236.0,0.1001);(240.0,0.2002);(241.0,0.1001);(242.0,0.4004);(243.0,0.1001);(244.0,0.1001);(246.0,0.2002);(248.0,0.3003);(249.0,0.1001);(256.0,0.500501);(257.0,0.3003);(258.0,0.2002);(262.0,1.001001);(263.0,0.3003);(264.0,0.1001);(265.0,0.1001);(272.0,0.1001);(274.0,0.3003);(275.0,0.1001);(277.0,3.203203);(278.0,0.900901);(279.0,0.500501);(288.0,0.3003);(291.0,0.3003);(292.0,0.1001);(305.0,0.1001);(306.0,0.4004);(307.0,14.314314);(308.0,4.104104);(309.0,2.002002);(310.0,0.3003);(318.0,0.1001);(319.0,0.1001);(330.0,0.2002);(331.0,0.1001);(332.0,0.1001);(362.0,0.1001);(364.0,0.1001);(388.0,0.1001);(395.0,0.1001) | |
| GC-MS | GC-EI-TOF | positive | Not Available | View Spectrum | (85.0,0.800801);(86.0,0.600601);(87.0,1.101101);(88.0,0.800801);(89.0,16.416416);(90.0,1.301301);(91.0,0.600601);(92.0,0.1001);(94.0,0.1001);(97.0,0.1001);(98.0,0.2002);(99.0,0.900901);(100.0,5.105105);(101.0,3.603604);(102.0,2.002002);(103.0,100.0);(104.0,9.409409);(105.0,6.106106);(106.0,0.2002);(107.0,0.1001);(111.0,0.3003);(112.0,0.2002);(113.0,0.800801);(114.0,0.800801);(115.0,1.201201);(116.0,1.101101);(117.0,10.41041);(118.0,1.101101);(119.0,1.801802);(120.0,0.3003);(121.0,0.1001);(125.0,0.1001);(126.0,0.500501);(127.0,0.600601);(128.0,0.3003);(129.0,10.11011);(130.0,2.002002);(131.0,5.105105);(132.0,0.800801);(133.0,12.112112);(134.0,1.501502);(135.0,0.900901);(136.0,0.1001);(140.0,0.2002);(141.0,0.1001);(142.0,0.500501);(143.0,2.102102);(144.0,0.3003);(145.0,0.900901);(146.0,0.2002);(147.0,34.134134);(148.0,5.205205);(149.0,3.303303);(150.0,0.2002);(151.0,0.2002);(157.0,0.800801);(158.0,0.600601);(159.0,0.4004);(160.0,7.407407);(161.0,2.002002);(162.0,0.3003);(163.0,1.501502);(164.0,0.2002);(166.0,0.1001);(168.0,0.1001);(169.0,0.1001);(170.0,0.1001);(172.0,0.3003);(173.0,0.600601);(174.0,0.800801);(175.0,1.101101);(176.0,0.2002);(177.0,0.600601);(178.0,0.1001);(179.0,0.1001);(184.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.2002);(189.0,10.21021);(190.0,2.102102);(191.0,2.902903);(192.0,0.500501);(193.0,0.2002);(198.0,0.1001);(200.0,0.2002);(201.0,0.3003);(202.0,0.2002);(203.0,0.500501);(204.0,2.902903);(205.0,4.104104);(206.0,0.800801);(207.0,0.500501);(208.0,0.1001);(214.0,0.2002);(215.0,0.1001);(216.0,0.4004);(217.0,40.540541);(218.0,8.408408);(219.0,3.503504);(220.0,0.4004);(221.0,0.700701);(222.0,0.2002);(230.0,0.1001);(231.0,0.500501);(232.0,0.3003);(233.0,3.403403);(234.0,0.900901);(235.0,0.4004);(240.0,0.2002);(242.0,0.1001);(246.0,0.1001);(248.0,0.2002);(250.0,0.1001);(253.0,0.1001);(256.0,0.3003);(257.0,0.1001);(261.0,0.1001);(262.0,0.900901);(263.0,0.2002);(274.0,0.1001);(277.0,2.802803);(278.0,0.800801);(279.0,0.4004);(288.0,0.1001);(291.0,0.3003);(292.0,0.1001);(305.0,0.1001);(306.0,0.3003);(307.0,12.912913);(308.0,3.603604);(309.0,1.701702);(310.0,0.2002);(330.0,0.1001);(429.0,0.1001);(431.0,0.1001);(434.0,0.1001);(435.0,0.2002);(443.0,0.2002);(444.0,0.1001) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.434002709);(41.00219012,1.866822801);(42.01001472,2.061682351);(43.01783932,12.11474607);(44.02566392,1.722236647);(44.99710422,0.9160913628);(56.99710422,1.950358113);(58.00492882,1.578672345);(59.01275342,5.262502478);(60.02057802,3.706976419);(61.02840262,1.549266049);(73.02840262,1.330308017);(74.03622722,1.804550678);(75.00766752,2.788415921);(75.04405182,0.9958834701);(76.01549212,1.036433675);(88.01549212,1.315885835);(89.02331672,3.894623938);(90.03114132,3.369141054);(91.03896592,1.252030321);(103.0389659,1.528021968);(104.0467905,2.112633927);(105.0182308,0.9385453324);(106.0260554,1.075346465);(119.03388,4.281487294);(120.0417046,3.559685536);(121.0495292,1.539028126);(132.0417046,8.474760997);(133.0495292,5.280475736) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.8441222301);(73.04679982,5.585796426);(74.05462442,0.9629623288);(75.02606472,9.19917603);(75.06244902,0.929265021);(89.04171392,3.981741417);(91.05736312,0.9206048021);(115.0573631,1.315788162);(131.0522772,1.497305494);(132.0601018,0.9836064459);(189.0761518,3.415768667);(203.091801,2.795710085);(204.0996256,0.9867268328);(217.1074502,1.383739317);(218.1152748,1.577965986);(219.0867151,2.563631484);(233.1023643,1.98431277);(234.1101889,1.653581003);(305.1418881,0.8550968445);(319.1575373,0.8555323427);(320.1653619,1.259785191);(335.1524514,0.9303720503);(348.160276,1.477605942);(349.1681006,4.359674869);(350.16968,1.373594222);(365.1630147,2.004824946);(366.1708393,1.515749093);(367.1786639,1.040733325);(423.1868893,5.996498099);(424.1883227,2.334827665);(425.1861143,1.285186455) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,1.434002709);(41.00219012,1.866822801);(42.01001472,2.061682351);(43.01783932,12.11474607);(44.02566392,1.722236647);(44.99710422,0.9160913628);(56.99710422,1.950358113);(58.00492882,1.578672345);(59.01275342,5.262502478);(60.02057802,3.706976419);(61.02840262,1.549266049);(73.02840262,1.330308017);(74.03622722,1.804550678);(75.00766752,2.788415921);(75.04405182,0.9958834701);(76.01549212,1.036433675);(88.01549212,1.315885835);(89.02331672,3.894623938);(90.03114132,3.369141054);(91.03896592,1.252030321);(103.0389659,1.528021968);(104.0467905,2.112633927);(105.0182308,0.9385453324);(106.0260554,1.075346465);(119.03388,4.281487294);(120.0417046,3.559685536);(121.0495292,1.539028126);(132.0417046,8.474760997);(133.0495292,5.280475736) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.9333092208);(44.99710422,1.114245565);(59.01275342,7.170567131);(60.02057802,1.782136602);(73.04679982,4.158860738);(75.02606472,1.704547855);(89.02331672,0.9883446288);(89.04171392,2.468705857);(90.03114132,1.232329422);(90.04953852,0.9149301245);(91.05736312,1.259083592);(101.0417139,1.355966618);(115.0573631,3.69218137);(116.0651877,0.9026300085);(117.036628,1.077730457);(131.0522772,2.621903267);(133.0495292,1.306637937);(145.0679264,1.137710583);(146.075751,0.8302587416);(147.0471913,2.066309814);(160.0550159,0.9924871195);(161.0628405,5.298377235);(162.0706651,2.078030439);(163.0784897,1.059754882);(176.0863143,0.9008354587);(191.0734038,3.237716728);(192.0812284,2.252857729);(193.089053,0.8953118083);(204.0812284,3.661864686);(205.089053,3.336686475);(207.0683179,1.062823709) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.53177959);(30.01001472,0.7672212125);(43.01783932,4.034450817);(44.02566392,1.237653789);(56.99710422,0.7671083566);(59.01275342,7.517337168);(60.02057802,1.738207054);(73.01041552,1.102648385);(73.02840262,3.810598675);(73.04679982,5.224775055);(74.03622722,0.8478711708);(75.02606472,2.898932533);(75.06244902,0.8693486977);(89.04171392,5.46474435);(90.04953852,0.8554614994);(91.05736312,1.323284989);(104.0467905,1.727057407);(119.03388,0.9592368604);(131.0522772,1.195792772);(132.0601018,1.305450524);(133.0495292,1.43617348);(147.0471913,1.831168799);(160.0550159,1.178466519);(161.0628405,2.172169633);(162.0706651,2.059341756);(191.0734038,2.444393866);(192.0812284,1.879901954);(193.089053,0.7965191795);(204.0812284,3.91981428);(205.089053,3.150998995);(207.0683179,1.643980814) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,3.670800392);(43.01783932,4.344490345);(44.02566392,0.9841812575);(58.00492882,1.041374028);(59.01275342,6.181644126);(60.02057802,2.308411059);(61.02840262,0.9842554243);(73.02840262,4.569385787);(73.04679982,4.048354959);(75.02606472,1.747757909);(88.01549212,0.7987644169);(89.02331672,1.382470703);(89.04171392,2.403265528);(90.03114132,1.499176025);(90.04953852,0.8894507619);(91.05736312,1.225707868);(117.036628,1.293494022);(133.0495292,1.272001645);(147.0471913,1.792693593);(160.0550159,1.232375833);(161.0628405,4.345234772);(162.0706651,2.601278089);(163.0784897,1.075930793);(176.0863143,1.20003305);(177.0577546,1.044334817);(191.0734038,2.409674862);(192.0812284,1.883760676);(193.089053,0.8641084353);(204.0812284,3.236529129);(205.089053,2.546173351);(207.0683179,1.079197761) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.524310866);(42.01001472,0.950047847);(43.01783932,5.474963801);(44.02566392,2.130951729);(44.99710422,1.245863279);(58.00492882,0.8491602487);(59.01275342,5.978333994);(60.02057802,1.508704092);(73.04679982,3.671111291);(75.00766752,0.9716384236);(75.02606472,1.444489891);(89.02331672,1.357216347);(89.04171392,1.853083275);(90.03114132,0.8653252436);(91.05736312,0.9595030225);(117.036628,1.93814142);(131.0522772,8.451000736);(132.0539235,0.9211922226);(132.0601018,1.037495673);(133.0495292,1.595060899);(145.0679264,0.8545976318);(146.075751,0.9514395964);(147.0471913,1.840201141);(161.0628405,1.865521018);(162.0706651,1.586870998);(163.0784897,0.7999378787);(176.0863143,1.628903436);(191.0734038,1.637455432);(192.0812284,1.490513718);(204.0812284,2.978289729);(205.089053,3.529613576) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.420765612);(59.01275342,1.681188656);(73.01041552,1.026386298);(73.04679982,4.845259955);(75.02606472,4.165369097);(75.06244902,0.8063436428);(89.04171392,5.066691047);(91.05736312,1.227381419);(101.0417139,0.879758233);(115.0573631,1.636145347);(116.0651877,0.8231389813);(117.036628,2.298441371);(131.0522772,6.526799929);(132.0601018,1.416466139);(133.0679264,0.8491002098);(145.0679264,2.731768966);(147.0471913,2.401175983);(160.0550159,0.8476465336);(161.0628405,2.879503198);(162.0706651,2.423395829);(163.0784897,0.7954890397);(176.0863143,1.422306224);(177.0577546,0.7925440661);(191.0734038,1.108352232);(205.089053,2.241414481);(221.0839671,1.082057888);(263.1129276,1.503720165);(264.1207522,1.375666015);(276.1207522,2.23379662);(277.1285768,2.429010589);(279.1078417,2.50591458) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.109628028);(44.99710422,1.031293852);(59.01275342,2.548819373);(73.04679982,4.334100375);(75.02606472,3.958617121);(75.06244902,0.849101702);(89.04171392,2.572465237);(90.04953852,0.9554523175);(91.05736312,1.312002708);(101.0417139,0.9946118327);(115.0573631,1.31987912);(116.0651877,0.9426074302);(117.036628,3.524855984);(131.0522772,5.832921508);(145.0679264,3.359448514);(147.0471913,1.783003697);(161.0628405,2.184946734);(162.0706651,1.675910024);(204.0812284,1.093502887);(205.089053,2.413538143);(221.0839671,1.223000062);(222.0917917,0.8883036888);(233.1023643,0.9665903611);(234.1101889,1.299029345);(247.1180135,1.483570235);(248.1258381,2.205421728);(263.1129276,1.073426073);(264.1207522,1.048629434);(276.1207522,1.943895317);(277.1285768,2.349795651);(279.1078417,2.82733669) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,3.513251344);(59.01275342,2.390121504);(60.02057802,1.016890653);(73.04679982,3.84085412);(75.02606472,1.909082051);(89.04171392,1.721213583);(101.0417139,1.969386934);(115.0573631,1.982917938);(116.0651877,1.278956232);(117.036628,1.276325214);(131.0522772,0.9459517561);(160.0550159,0.9291173961);(161.0628405,1.68298227);(162.0706651,1.576538918);(189.0761518,2.050075913);(203.091801,4.224237252);(204.0812284,0.9637733366);(204.0996256,0.8885159806);(205.089053,2.433200024);(217.1074502,1.412903486);(219.0867151,1.98356854);(221.0839671,1.084129884);(233.1023643,1.933879316);(234.1101889,1.50192657);(247.1180135,1.628230565);(248.1258381,1.516067668);(263.1129276,2.19264091);(264.1207522,1.460743956);(276.1207522,1.762887354);(277.1285768,2.300679435);(279.1078417,1.444829436) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.519890989);(42.01001472,0.8583729941);(43.01783932,3.340526937);(44.02566392,1.277963233);(59.01275342,4.654509338);(60.02057802,1.184568128);(73.01041552,0.8842171935);(73.04679982,4.14496437);(75.02606472,3.672994794);(89.04171392,4.3326064);(91.05736312,1.050334685);(117.036628,1.900825989);(131.0522772,2.096309152);(132.0601018,1.061483212);(145.0679264,2.167992582);(147.0471913,3.802621956);(160.0550159,1.061697972);(161.0628405,5.523968783);(162.0706651,2.630245977);(163.0784897,0.9373313349);(176.0863143,1.217142068);(191.0734038,1.063181683);(205.089053,2.265333809);(221.0839671,0.9259737138);(233.1023643,0.8717179277);(234.1101889,1.080495716);(263.1129276,1.183912967);(264.1207522,1.083780238);(276.1207522,1.710242666);(277.1285768,1.851029222);(279.1078417,2.005569767) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,2.807685616);(43.01783932,2.357614223);(44.02566392,1.020474262);(59.01275342,3.153771145);(60.02057802,1.018292969);(72.02057802,0.8152687916);(73.04679982,4.648660137);(74.03622722,1.219993589);(75.02606472,3.718120048);(75.06244902,0.7736972217);(89.04171392,3.156722131);(91.05736312,0.7664868059);(117.036628,2.78130787);(131.0522772,6.032582014);(132.0601018,1.838445777);(133.0679264,1.058763615);(147.0471913,0.8481087537);(161.0628405,2.033755361);(162.0706651,1.785941915);(176.0863143,1.664308589);(191.0734038,0.8007026608);(204.0996256,0.8708831306);(205.089053,2.294449055);(221.0839671,1.03824863);(233.1023643,1.122286658);(234.1101889,1.403990771);(263.1129276,1.517962258);(264.1207522,1.084692157);(276.1207522,2.143356935);(277.1285768,2.330667279);(279.1078417,2.791804118) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.856455813);(42.01001472,0.8918796585);(43.01783932,3.115805471);(44.02566392,1.193688808);(44.99710422,1.255206897);(59.01275342,1.783376437);(60.02057802,1.519951701);(61.02840262,0.8529417362);(73.04679982,3.798649837);(75.02606472,2.714227568);(89.04171392,1.917315182);(91.05736312,0.9927614893);(117.036628,1.391079007);(131.0522772,5.956445394);(146.075751,0.9197149165);(147.0471913,2.286161);(161.0628405,1.193312868);(162.0706651,1.853281373);(189.0761518,1.364251272);(203.091801,3.463839757);(204.0996256,1.40131423);(205.089053,2.098927071);(219.0867151,1.602155562);(221.0839671,1.072244149);(248.1258381,1.93356535);(250.105103,1.10483256);(263.1129276,1.411325331);(264.1207522,1.271922483);(276.1207522,1.469614603);(277.1285768,1.887248067);(279.1078417,1.928509474) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.8940407565);(73.01041552,0.9890867304);(73.04679982,4.660622709);(75.02606472,5.637631155);(89.04171392,4.873091872);(91.05736312,1.180712372);(101.0417139,2.031389221);(115.0573631,1.891509693);(116.0651877,1.217244941);(117.036628,1.457377932);(131.0522772,1.438184432);(147.0471913,0.9241949621);(189.0761518,1.317624799);(203.091801,2.21958763);(204.0996256,1.742621448);(217.1074502,2.232504914);(218.1152748,1.63289931);(219.0867151,2.262586615);(233.1023643,3.434865269);(234.1101889,2.18195213);(247.1180135,0.8874812136);(248.1258381,1.21729187);(263.1129276,1.272306132);(276.1207522,1.077874336);(277.1285768,3.07392675);(293.1234909,1.398207943);(294.1313155,1.037580214);(348.160276,0.8597380572);(349.1681006,1.022553848);(351.1473655,3.110405312);(352.1488781,0.9454045321) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.829774442);(30.01001472,1.283256763);(73.04679982,4.73136508);(75.02606472,6.547156313);(89.04171392,3.372432454);(115.0573631,1.815075391);(117.036628,3.909300192);(131.0522772,1.217001555);(132.0601018,1.558437314);(145.0679264,0.9294569147);(146.075751,1.104328645);(147.0471913,1.006815815);(161.0628405,1.356945054);(204.0996256,0.8863425773);(233.1023643,4.216195616);(234.1039098,0.8697547805);(234.1101889,2.969329051);(235.1180135,1.10400426);(247.1180135,1.106929516);(248.1258381,1.506997839);(263.1129276,1.002669486);(276.1207522,1.055948142);(277.1285768,2.997690291);(293.1234909,1.419383656);(294.1313155,1.053294258);(335.1524514,0.9424056016);(336.160276,0.8715922464);(348.160276,1.078245651);(349.1681006,1.222439587);(351.1473655,4.4886541);(352.1488781,1.36432185) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.8201376815);(59.01275342,1.274241001);(73.04679982,4.617651452);(75.02606472,4.372721847);(75.06244902,0.9045046391);(89.04171392,1.690591359);(91.05736312,0.8198690365);(101.0417139,2.326060839);(115.0573631,1.516995216);(116.0651877,1.402909452);(131.0522772,1.016972695);(161.0628405,1.284497894);(189.0761518,4.191590404);(203.091801,5.788920519);(204.0932298,1.125482712);(204.0996256,1.118402856);(217.1074502,1.495586589);(219.0867151,1.525469754);(234.1101889,1.520885453);(276.1207522,1.302652453);(277.1285768,3.359731649);(293.1234909,1.753852803);(294.1313155,1.316181526);(295.1391401,0.9282627007);(305.1418881,2.679784445);(306.1497127,1.042604832);(319.1575373,1.136901412);(320.1653619,1.618487576);(349.1681006,0.8941804225);(351.1473655,3.660995495);(352.1488781,1.112755859) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,2.173474934);(43.01783932,2.24306297);(59.01275342,0.8587302036);(73.04679982,4.54367593);(75.02606472,5.512751883);(89.04171392,3.238598923);(117.036628,1.468691388);(131.0522772,2.457837152);(132.0601018,1.699049361);(146.075751,0.7574383769);(161.0628405,1.975876393);(162.0706651,1.421756725);(189.0761518,1.510617215);(203.091801,1.241799054);(204.0996256,1.317693534);(219.0867151,2.685872359);(233.1023643,2.408887192);(234.1101889,1.531105877);(247.1180135,1.06311282);(248.1258381,1.447344838);(263.1129276,0.8893072869);(276.1207522,1.009548298);(277.1285768,3.12193624);(293.1234909,1.363198775);(294.1313155,1.011600659);(306.1497127,0.9453769506);(335.1524514,0.788161452);(348.160276,0.8382114209);(349.1681006,0.9969505322);(351.1473655,3.691661915);(352.1488781,1.122076886) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.000904239);(57.06987282,1.096683515);(59.01275342,3.254661517);(59.03115062,1.127229061);(60.02057802,1.297771352);(61.02840262,1.236927908);(73.01041552,1.388486008);(75.00766752,1.2521112);(75.02606472,3.569928679);(87.02606472,0.9378819994);(89.02331672,2.607372142);(101.0417139,2.246853435);(105.0182308,1.086110913);(117.036628,2.090639211);(119.0522772,1.336297059);(129.036628,1.082389835);(131.0522772,2.685763433);(131.0886615,0.9064700389);(133.0495292,2.234895711);(147.0471913,5.343650727);(161.0628405,3.076607692);(177.0577546,2.070971483);(189.0577546,3.008093064);(203.1097881,1.555632138);(207.0683179,1.538037262);(208.0761425,2.445148261);(209.0839671,0.9404018435);(233.1203514,2.281537552);(234.128176,1.587532838);(247.1360006,3.047071189);(249.1152655,2.560977526) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,2.365501633);(31.01783932,0.8777761951);(43.01783932,2.261602521);(44.02566392,0.8298163217);(57.06987282,1.078794435);(59.01275342,3.524332768);(59.03115062,1.400561434);(60.02057802,0.9503243661);(73.01041552,2.533216741);(73.02840262,2.292935752);(75.02606472,7.684314067);(77.04171392,2.145442036);(89.02331672,1.943818218);(103.0389659,2.294311455);(104.0467905,1.252942926);(117.036628,2.008483635);(119.03388,1.037522439);(131.0886615,2.14201727);(133.0495292,2.025997646);(147.0471913,2.54905303);(177.0577546,1.791187843);(189.0577546,3.330361819);(203.1097881,1.378819486);(204.1176127,0.8063877759);(207.0683179,1.60628105);(208.0761425,0.9027360153);(209.0839671,0.8812584075);(233.1203514,1.716039496);(234.128176,1.319749397);(247.1360006,2.897051406);(249.1152655,2.506858209) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.607349065);(43.01783932,2.222122744);(44.99710422,0.9902983339);(57.06987282,1.085753654);(59.01275342,4.807292032);(59.03115062,1.143883058);(60.02057802,1.709713572);(61.02840262,1.511797411);(73.01041552,1.4186049);(73.02840262,2.825204485);(75.02606472,3.662717337);(87.02606472,0.9879267967);(89.02331672,2.911764361);(90.03114132,1.110357528);(117.036628,1.262932446);(119.0522772,1.323577617);(131.0886615,0.8968896801);(133.0495292,2.260995835);(145.0315421,0.8813092951);(147.0471913,4.557222603);(161.0628405,3.778884639);(177.0577546,1.681980164);(189.0577546,2.309313473);(203.1097881,1.266799441);(207.0683179,1.621514022);(208.0761425,2.420976797);(209.0839671,0.9306339324);(233.1203514,1.727031422);(234.128176,1.350105473);(247.1360006,2.638601291);(249.1152655,2.522898467) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,2.303086048);(31.01783932,0.8261742373);(43.01783932,4.043017628);(44.02566392,1.31279239);(45.03348852,0.9966873269);(57.06987282,0.997992645);(59.01275342,3.389868424);(60.02057802,1.133132576);(61.02840262,1.361902954);(73.01041552,1.101132849);(75.00766752,2.05771276);(75.02606472,3.168133825);(89.02331672,2.182772626);(90.03114132,1.027092094);(117.036628,2.557224995);(131.0522772,2.526068225);(133.0495292,2.4954858);(147.0471913,4.640404384);(161.0628405,2.512443974);(163.0421054,1.783189907);(173.0992248,3.530246727);(177.0577546,1.231334117);(189.0577546,1.864912868);(207.0683179,1.362393287);(208.0761425,2.226760248);(209.0839671,2.02644405);(233.1203514,1.190084296);(234.128176,1.083289148);(246.128176,0.9111711909);(247.1360006,2.56536396);(249.1152655,2.216673286) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.746643937);(31.01783932,0.969479036);(57.06987282,1.004785432);(59.01275342,1.833146983);(59.03115062,1.051934556);(73.01041552,1.536343616);(75.02606472,2.691130295);(101.0417139,1.231452598);(117.036628,2.112075273);(131.0522772,1.309669253);(131.0886615,5.99476636);(133.1043107,1.291741788);(147.0471913,2.5101603);(157.1043107,0.8706361864);(161.0628405,1.328062557);(173.0992248,1.903895841);(187.114874,1.456742008);(203.1097881,3.275603386);(217.1254373,1.470673382);(247.1360006,2.472701287);(263.1309147,1.128021642);(265.0921925,4.577132738);(266.0937477,0.9476441052);(291.144226,1.471053797);(320.1469647,1.032525467);(321.1547893,1.736215841);(323.1704385,2.873142491);(360.2146474,1.246261046);(361.222472,1.355174063);(363.2017369,3.139667736);(364.2038172,0.9026436091) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.205278073);(44.99710422,1.453459472);(57.06987282,1.083890641);(59.01275342,2.27033123);(73.01041552,1.205442883);(75.02606472,2.76255654);(87.02606472,1.237291311);(101.0417139,1.392805656);(117.036628,1.904602776);(131.0522772,1.233944976);(131.0886615,2.800798399);(133.1043107,1.322274784);(147.0471913,1.86472478);(173.0992248,1.557801687);(187.114874,1.993005375);(203.1097881,2.536473856);(246.128176,1.150795682);(247.1360006,2.836431168);(261.1336627,2.114564658);(263.1309147,1.219180462);(265.0921925,5.219884563);(266.0937477,1.080718677);(275.1493119,1.982862934);(291.144226,1.470269909);(320.1469647,1.113814606);(321.1547893,2.087309507);(323.1704385,3.099340573);(360.2146474,1.028358395);(361.222472,1.243088364);(363.2017369,3.38684894);(364.2038172,0.9737073497) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.185450815);(57.06987282,1.017755188);(59.01275342,2.339415207);(75.00766752,1.151837491);(75.02606472,2.08078596);(101.0417139,1.935321053);(117.036628,1.779486204);(131.0886615,2.085429755);(147.0471913,1.446321742);(157.1043107,1.444509218);(173.0992248,1.704892768);(203.1097881,2.607870245);(231.1230994,2.612677767);(245.1387486,2.336288912);(246.128176,1.025507033);(247.1360006,2.789298083);(261.1336627,2.902750379);(263.1309147,1.144790068);(265.0921925,4.563535151);(266.0937477,0.944828877);(275.1493119,2.124803436);(291.144226,1.979501922);(320.1469647,1.045853291);(321.1547893,1.726206355);(323.1704385,2.910228973);(331.2119087,0.9123442161);(347.2068228,1.228630403);(360.2146474,0.9878686618);(361.222472,1.289231886);(363.2017369,3.180194522);(364.2038172,0.9142949198) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,2.273727025);(31.01783932,0.7729325164);(43.01783932,2.817685425);(57.06987282,0.911147829);(59.01275342,3.420836021);(73.01041552,1.432870743);(75.02606472,2.66246897);(117.036628,1.937657641);(131.0522772,1.405731236);(131.0886615,5.49732612);(133.1043107,1.217927962);(147.0471913,2.807342558);(161.0628405,1.249218234);(173.0992248,1.721328346);(187.114874,1.221976585);(189.0941389,1.308919164);(203.1097881,3.787164621);(204.1176127,1.291233264);(217.1254373,1.353297009);(246.128176,0.7720560893);(247.1360006,2.535699404);(263.1309147,1.022899454);(265.0921925,4.28960331);(266.0937477,0.8881143553);(320.1469647,0.9363027242);(321.1547893,1.597237983);(323.1704385,2.605389628);(360.2146474,1.011091548);(361.222472,1.094324947);(363.2017369,2.847076947);(364.2038172,0.8185247699) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.151285759);(43.01783932,1.669572634);(57.06987282,0.9804470356);(59.01275342,2.083253842);(59.03115062,1.026802831);(73.01041552,0.9182098878);(73.02840262,2.212832643);(75.02606472,2.197052613);(89.02331672,1.636881933);(117.036628,2.556762858);(131.0886615,4.313386703);(133.1043107,0.9670197878);(147.0471913,1.889008516);(161.0628405,1.304073653);(173.0992248,1.739054949);(175.114874,1.089122805);(203.1097881,2.567573902);(217.1254373,0.9437734637);(247.1360006,2.693379407);(261.1336627,1.040552224);(263.1309147,1.100698159);(265.0921925,4.531155939);(266.0937477,0.9381251235);(291.144226,1.517702872);(317.1962595,0.9636067649);(320.1469647,1.007515138);(321.1547893,1.715263093);(323.1704385,2.80354785);(360.2146474,1.216073511);(361.222472,1.322348384);(363.2017369,3.063617192) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.114853897);(43.01783932,2.517187975);(44.99710422,1.232746621);(57.06987282,0.9972017772);(59.01275342,3.270648117);(60.02057802,0.9028807342);(61.02840262,1.078202798);(75.02606472,2.21854154);(117.036628,1.708311778);(131.0522772,1.555850122);(131.0886615,2.269043671);(133.1043107,1.06143373);(147.0471913,2.245213733);(173.0992248,1.885795545);(187.114874,1.134311773);(203.1097881,1.871754459);(231.1230994,2.104469149);(246.128176,0.8682224158);(247.1360006,2.430171049);(261.1336627,1.918976843);(263.1309147,1.121671207);(265.0921925,4.523991248);(266.0937477,0.9366417543);(275.1493119,1.716912247);(291.144226,0.9790796624);(320.1469647,1.024732443);(321.1547893,1.707734648);(323.1704385,2.851457342);(361.222472,1.047686304);(363.2017369,3.115970978);(364.2038172,0.8958308731) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.361704152);(73.01041552,1.173578665);(75.02606472,3.402252075);(101.0417139,1.664103375);(117.036628,1.68184304);(131.0886615,5.713497092);(133.1043107,1.456835329);(157.1043107,1.544649209);(173.0992248,1.735697632);(231.1230994,1.808752367);(245.1387486,1.50211817);(261.1336627,2.854903739);(275.1493119,1.056887382);(287.1856962,1.046302494);(301.2013454,0.8806434936);(317.1962595,1.649153736);(331.2119087,1.099712161);(360.2146474,0.9205257435);(361.222472,2.766392711);(377.1630147,1.16149271);(377.2173861,1.232098719);(378.2252107,0.924465597);(379.1786639,8.038936948);(380.1803115,2.628225178);(381.178026,1.283794623);(434.2334361,1.094155933);(435.2412607,1.951780371);(437.2569099,3.044628586);(438.258781,1.136294354);(477.2882083,3.326260507);(478.2902082,1.355100696) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.292261413);(73.01041552,1.123694417);(75.02606472,2.888988055);(87.02606472,0.9510201791);(101.0417139,1.432692392);(117.036628,1.970909347);(131.0886615,4.277952604);(133.1043107,1.181789611);(145.1043107,0.9843910531);(173.0992248,2.097494757);(187.114874,1.749528436);(203.1097881,1.309957643);(261.1336627,1.783244199);(275.1493119,1.447064173);(303.144226,0.8797431872);(317.1962595,2.200271581);(318.2040841,1.409818898);(360.2146474,0.9160638685);(361.222472,2.856803595);(377.1630147,1.174593386);(377.2173861,1.246055794);(378.2252107,0.9349378387);(379.1786639,8.128902073);(380.1803115,2.657638098);(381.178026,1.298161789);(434.2334361,1.106550408);(435.2412607,1.980035419);(437.2569099,3.079117794);(438.258781,1.149166168);(477.2882083,3.36394001);(478.2902082,1.370451123) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.06987282,0.9254674036);(75.02606472,2.964597318);(101.0417139,1.687633585);(117.036628,1.170503416);(131.0886615,2.191317906);(133.1043107,1.114151191);(157.1043107,1.284772303);(231.1230994,2.731427516);(245.1387486,2.015751206);(261.1336627,1.99070985);(287.1856962,1.408297544);(301.2013454,0.8995345295);(303.144226,0.8844947654);(317.1962595,1.162453906);(360.2146474,0.9780950887);(361.222472,2.926751752);(375.2201341,1.061372539);(377.1630147,1.373532957);(377.2173861,1.382555847);(378.2252107,1.037560887);(379.1786639,9.304318608);(380.1803115,3.041925144);(381.178026,1.485872358);(389.2357833,1.06633737);(405.2306974,1.259175855);(434.2334361,1.226237414);(435.2412607,2.345823175);(437.2569099,3.41216217);(438.258781,1.273462592);(477.2882083,3.727791403);(478.2902082,1.51868223) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.229447063);(43.01783932,1.709915047);(59.01275342,1.952193446);(75.02606472,2.749456134);(117.036628,1.295060234);(131.0522772,1.126700678);(131.0886615,4.104738404);(133.1043107,1.105578043);(147.0471913,1.191982057);(173.0992248,1.849428488);(187.114874,1.146832672);(203.1097881,1.457804546);(231.1230994,1.824529208);(261.1336627,1.469045222);(275.1493119,1.392692931);(317.1962595,1.400315223);(360.2146474,0.8539392635);(361.222472,2.887702373);(362.2246017,0.8623129697);(377.1630147,1.077767535);(377.2173861,1.212936047);(378.2252107,0.9100875033);(379.1786639,7.636211622);(380.1803115,2.496559406);(381.178026,1.219480571);(434.2334361,1.077138667);(435.2412607,1.835004401);(437.2569099,2.997275872);(438.258781,1.118621715);(477.2882083,3.274527608);(478.2902082,1.33402499) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.06987282,0.7658231143);(75.02606472,4.247701524);(101.0417139,1.166481987);(131.0886615,4.888395466);(231.1230994,1.872686727);(245.1387486,1.476111839);(261.1336627,0.9518950345);(287.1856962,0.962916096);(317.1962595,0.7320803335);(375.2201341,1.945821256);(389.2357833,1.106176442);(391.2150482,0.9065249915);(474.3011188,0.8948354664);(475.3089434,2.861034854);(476.3109807,1.197382272);(491.3038575,1.329430594);(492.3116821,0.9965418176);(493.2651353,13.54000353);(493.3195067,0.7222747291);(494.2668257,6.050147553);(495.2649336,3.223029848);(496.2655897,0.947751837);(548.3199075,1.167241082);(549.3277321,2.469314737);(550.3295849,1.2169051);(551.3433813,3.248006294);(552.3452368,1.601627297);(553.3436279,0.8429722557);(591.3746797,3.549200905);(592.3766358,1.87146786);(593.3752412,0.9823724095) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (79.0,13.083);(87.0,18.615);(89.0,54.071);(95.0,7.804);(100.0,11.551);(101.0,100.0);(102.0,7.109);(103.0,13.405);(107.0,7.933);(118.0,10.967);(119.0,58.898);(120.0,7.999);(121.0,19.199);(123.0,8.685);(126.0,8.722);(132.0,13.586);(133.0,61.136);(150.0,10.964);(151.0,55.317) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (69.0,86.582);(73.0,29.802);(75.0,25.223);(79.0,30.732);(87.0,100.0);(88.0,24.268);(89.0,68.643);(101.0,59.622);(119.0,33.817);(151.0,26.487) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (86.0,36.791);(87.0,77.099);(89.0,43.786);(100.0,30.638);(101.0,100.0);(119.0,49.978);(133.0,29.987);(151.0,32.037) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (56.0943,4.8);(59.01255,100.0);(60.0156,7.99);(61.01667,66.18);(71.01238,37.84);(73.0166,12.18);(77.88216,4.78);(89.02263,27.64);(101.02311,9.9);(104.08622,5.96);(109.00228,8.76);(136.01553,32.77);(151.00463,28.77);(152.03452,12.82) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (59.00942,4.31);(59.0125,100.0);(70.04358,2.08);(71.01238,38.25);(72.63275,5.0);(89.0229,18.78);(150.00085,4.25);(154.56645,2.79) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (53.41871,1.3);(59.01409,100.0);(71.01358,10.8);(89.02469,10.3) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (58.00444,1.57);(59.01245,100.0);(64.91764,1.24);(69.82384,1.35);(71.01235,37.64);(72.82695,2.54);(85.02783,2.79);(87.43983,1.3);(89.02246,18.96);(149.06056,6.15);(150.00055,13.84) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (49.24662,9.4);(54.59081,100.0);(57.00738,46.0);(62.54052,4.3);(65.06076,2.6);(68.71417,8.6);(72.66519,6.0);(101.0678,4.3);(101.63456,2.6);(102.1783,5.6);(108.70044,3.4);(112.69733,20.4);(122.85788,4.7);(144.73866,12.1) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (38.44049,2.6);(43.01934,3.3);(56.99956,5.9);(59.01361,100.0);(59.72813,1.5);(62.0003,1.1);(74.99507,4.1);(89.03291,5.3);(96.18175,1.1);(134.04068,7.9) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (56.09190634,0.0);(56.09230492,0.0);(56.09270351,0.0);(56.0942979,0.04804441);(56.0960295,0.0);(56.09642813,0.0);(56.09682676,0.0);(59.00867601,0.0);(59.00910608,0.0);(59.00953616,0.0);(59.01254682,1.0);(59.01458934,0.0);(59.01501948,0.0);(59.01544962,0.0);(59.01587977,0.0);(60.01250956,0.0);(60.01295066,0.0);(60.01339176,0.0);(60.01559732,0.079898);(60.01752589,0.0);(60.01796704,0.0);(60.01840819,0.0);(61.01260231,0.0);(61.01305447,0.0);(61.01350664,0.0);(61.01667197,0.66180321);(61.01885049,0.0);(61.01930272,0.0);(61.01975496,0.0);(61.0202072,0.0);(71.00783902,0.0);(71.00840673,0.0);(71.00897445,0.0);(71.01238091,0.37844191);(71.01523466,0.0);(71.01580246,0.0);(71.01637027,0.0);(73.0124599,0.0);(73.01305182,0.0);(73.01364375,0.0);(73.0166035,0.12178194);(73.01959949,0.0);(73.02019149,0.0);(73.02078351,0.0);(77.87824408,0.0);(77.87889615,0.0);(77.87954822,0.0);(77.88215661,0.04777884);(77.88484767,0.0);(77.88549982,0.0);(77.88615198,0.0);(89.01704808,0.0);(89.01784494,0.0);(89.0186418,0.0);(89.02262629,0.27639348);(89.02749702,0.0);(89.02829402,0.0);(89.02909102,0.0);(101.0163695,0.0);(101.0173327,0.0);(101.018296,0.0);(101.0231128,0.0990356);(101.0279525,0.0);(101.028916,0.0);(101.0298794,0.0);(104.0801778,0.0);(104.0811852,0.0);(104.0821927,0.0);(104.0862227,0.05960687);(104.0902894,0.0);(104.091297,0.0);(104.0923046,0.0);(108.9958052,0.0);(108.9968849,0.0);(108.9979646,0.0);(109.0022834,0.0876314);(109.0078828,0.0);(109.0089626,0.0);(109.0100424,0.0);(136.0034951,0.0);(136.005,0.0);(136.0065049,0.0);(136.0155347,0.32771254);(136.0231715,0.0);(136.0246767,0.0);(136.0261819,0.0);(150.990546,0.0);(150.9923064,0.0);(150.9940667,0.0);(151.0046295,0.28772763);(151.013433,0.0);(151.0151937,0.0);(151.0169545,0.0);(151.0275197,0.0);(151.0292807,0.0);(151.0310417,0.0);(151.038086,0.12078954);(151.0504149,0.10275228);(151.0609837,0.09930562);(151.0680374,0.0);(151.0697991,0.0);(151.0715608,0.0);(152.0220733,0.0);(152.0238517,0.0);(152.0256301,0.0);(152.0345227,0.12816062);(152.0434161,0.0);(152.0451949,0.0);(152.0469737,0.0) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (59.00727022,0.0);(59.00770027,0.0);(59.00813034,0.0);(59.00942055,0.0430556);(59.01249581,1.0);(59.0150937,0.0);(59.01552385,0.0);(59.01595399,0.0);(70.04023993,0.0);(70.04079608,0.0);(70.04135223,0.0);(70.04357691,0.02077319);(70.04581284,0.0);(70.04636905,0.0);(70.04692527,0.0);(71.00784294,0.0);(71.00841065,0.0);(71.00897837,0.0);(71.01238482,0.38249226);(71.01579954,0.0);(71.01636735,0.0);(71.01693516,0.0);(72.62570211,0.0);(72.62628934,0.0);(72.62687657,0.0);(72.62922557,0.0263014);(72.6327493,0.04995238);(72.63608456,0.0);(72.63667191,0.0);(72.63725926,0.0);(89.01732521,0.0);(89.01812207,0.0);(89.01891893,0.0);(89.02290342,0.18777293);(89.02786047,0.0);(89.02865747,0.0);(89.02945447,0.0);(149.9886515,0.0);(149.9903943,0.0);(149.9921372,0.0);(150.000852,0.04250438);(150.0078582,0.0);(150.0096014,0.0);(150.0113446,0.0) | |
| LC-MS/MS | LC-ESI-Q | Negative | medium | View Spectrum | (56.094,0.048);(59.013,1.0);(60.016,0.08);(61.017,0.662);(71.012,0.378);(73.017,0.122);(77.882,0.048);(89.023,0.276);(101.023,0.099);(104.086,0.06);(109.002,0.088);(136.016,0.328);(151.005,0.288);(151.038,0.121);(151.05,0.103);(151.061,0.099);(152.035,0.128) | |
| LC-MS/MS | LC-ESI-QFT | Negative | medium | View Spectrum | (58.00192272,0.0);(58.00234183,0.0);(58.00276095,0.0);(58.00443747,0.01574264);(58.0061403,0.0);(58.00655946,0.0);(58.00697862,0.0);(59.00728839,0.0);(59.00771845,0.0);(59.00814851,0.0);(59.0124494,1.0);(59.01544153,0.02887462);(59.01634554,0.0);(59.0167757,0.0);(59.01720586,0.0);(59.01763602,0.0);(64.91466222,0.0);(64.91515845,0.0);(64.91565468,0.0);(64.91763968,0.01239421);(64.91966111,0.0);(64.92015739,0.0);(64.92065369,0.0);(69.82052268,0.0);(69.82107621,0.0);(69.82162975,0.0);(69.82384398,0.01354025);(69.82603654,0.0);(69.82659013,0.0);(69.82714374,0.0);(71.00723992,0.0);(71.00780763,0.0);(71.00837534,0.0);(71.01234952,0.37641158);(71.01636806,0.0);(71.01693587,0.0);(71.01750369,0.0);(72.82341182,0.0);(72.82400144,0.0);(72.82459107,0.0);(72.82694967,0.02539385);(72.82998847,0.0);(72.83057818,0.0);(72.83116789,0.0);(85.02262799,0.0);(85.02337181,0.0);(85.02411565,0.0);(85.02783497,0.02786899);(85.03157241,0.0);(85.03231636,0.0);(85.03306031,0.0);(87.4351758,0.0);(87.4359515,0.0);(87.43672722,0.0);(87.4398302,0.01298465);(87.44278295,0.0);(87.44355877,0.0);(87.44433459,0.0);(89.01608812,0.0);(89.01688497,0.0);(89.01768182,0.0);(89.02246317,0.18959453);(89.02864956,0.0);(89.02944656,0.0);(89.03024357,0.0);(149.0467489,0.0);(149.0484753,0.0);(149.0502018,0.0);(149.0605613,0.06151172);(149.0689015,0.0);(149.0706283,0.0);(149.0723552,0.0);(149.9866065,0.0);(149.9883493,0.0);(149.9900922,0.0);(149.991835,0.0);(150.0005498,0.13839231);(150.0110086,0.0);(150.0127518,0.0);(150.0144951,0.0) | |
| LC-MS/MS | LC-ESI-Q | Negative | medium | View Spectrum | (59.009,0.043);(59.012,1.0);(70.044,0.021);(71.012,0.382);(72.629,0.026);(72.633,0.05);(89.023,0.188);(150.001,0.043) | |
| LC-MS/MS | LC-ESI-Q | Negative | medium | View Spectrum | (58.004,0.016);(59.012,1.0);(59.015,0.029);(64.918,0.012);(69.824,0.014);(71.012,0.376);(72.827,0.025);(85.028,0.028);(87.44,0.013);(89.022,0.19);(149.061,0.062);(150.001,0.138) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (73.02840582,1.993942642);(89.02332044,2.397858511);(91.0389705,1.619997587);(115.0389705,3.542333);(133.0495352,31.75386822);(151.0600999,45.62659079) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (105.0546206,3.014984635);(115.0389705,10.26337999);(121.0495352,3.282794835);(123.0651853,1.838858544);(133.0495352,38.19128839);(151.0600999,27.13876688) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (29.00219107,3.913153316);(31.01784114,4.469821243);(43.01784114,3.412926764);(45.0334912,3.755830887);(47.01275576,4.120060219);(55.01784114,3.061865901);(56.99710569,2.347532076);(57.0334912,2.279067783);(59.01275576,9.034408386);(61.02840582,11.61573676);(71.01275576,3.17975372);(73.02840582,8.093942443);(75.04405588,5.190994594);(85.02840582,2.067918127);(87.04405588,2.460426271);(89.02332044,3.523858537);(115.0389705,5.658226716);(133.0495352,2.580529891) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.0189383,2.864009489);(73.02950298,4.257204983);(75.00876754,2.98228479);(103.0400677,5.929145459);(131.0349823,10.61817236);(149.045547,56.60113446) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,5.252718473);(59.01385292,5.278258913);(73.02950298,4.11840232);(75.00876754,2.691160056);(89.0244176,2.188100332);(103.0400677,4.835417016);(131.0349823,28.29631749);(149.045547,29.09902474) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00837361,2.674432996);(29.00328823,10.71146573);(41.00328823,14.69330549);(43.0189383,32.89180413);(45.03458836,3.554523113);(59.01385292,7.166586607);(71.01385292,3.467038506);(73.02950298,4.124243433);(131.0349823,2.21625073) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784,16.28);(45.03349,13.83);(45.03349,13.83);(75.04406,14.62);(75.04406,14.62);(75.04406,14.62);(75.04406,14.62);(105.05462,9.66);(105.05462,9.66);(105.05462,9.66);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(115.03897,100.0);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(133.04954,93.86);(151.0601,74.19);(151.0601,74.19);(151.0601,74.19);(151.0601,74.19);(151.0601,74.19);(151.0601,74.19);(151.0601,74.19) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,78.79);(45.03349,100.0);(45.03349,100.0);(57.03349,42.32);(57.03349,42.32);(59.01276,30.24);(59.01276,30.24);(59.01276,30.24);(61.02841,75.8);(61.02841,75.8);(61.02841,75.8);(73.02841,79.66);(73.02841,79.66);(73.02841,79.66);(73.02841,79.66);(75.04406,19.25);(75.04406,19.25);(75.04406,19.25);(75.04406,19.25);(89.02332,18.32);(89.02332,18.32);(89.02332,18.32);(91.03897,27.41);(91.03897,27.41);(91.03897,27.41);(91.03897,27.41);(103.03897,21.98);(103.03897,21.98);(103.03897,21.98);(105.05462,24.79);(105.05462,24.79);(105.05462,24.79);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(115.03897,19.19);(151.0601,32.77);(151.0601,32.77);(151.0601,32.77);(151.0601,32.77);(151.0601,32.77);(151.0601,32.77);(151.0601,32.77) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,100.0);(45.03349,99.79);(45.03349,99.79);(61.02841,32.01);(61.02841,32.01);(61.02841,32.01);(71.01276,13.46);(71.01276,13.46);(73.02841,11.31);(73.02841,11.31);(73.02841,11.31);(73.02841,11.31);(93.05462,11.93);(93.05462,11.93) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,31.12);(59.01385,31.12);(59.01385,31.12);(71.01385,12.12);(71.01385,12.12);(75.00877,6.67);(89.02442,34.03);(89.02442,34.03);(89.02442,34.03);(89.02442,34.03);(89.02442,34.03);(91.04007,11.08);(91.04007,11.08);(91.04007,11.08);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(131.03498,10.16);(149.04555,100.0);(149.04555,100.0);(149.04555,100.0);(149.04555,100.0);(149.04555,100.0);(149.04555,100.0);(149.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,10.0);(43.01894,22.03);(44.9982,13.93);(59.01385,100.0);(59.01385,100.0);(59.01385,100.0);(71.01385,12.36);(71.01385,12.36);(72.99312,10.86);(73.0295,12.96);(73.0295,12.96);(75.00877,30.11);(89.02442,15.01);(89.02442,15.01);(89.02442,15.01);(89.02442,15.01);(89.02442,15.01);(149.04555,9.02);(149.04555,9.02);(149.04555,9.02);(149.04555,9.02);(149.04555,9.02);(149.04555,9.02);(149.04555,9.02) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,48.28);(43.01894,54.22);(44.9982,14.53);(56.9982,58.8);(59.01385,100.0);(59.01385,100.0);(59.01385,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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