PhytoHub: Showing entry for Salicylic acid

Salicylic acid

Identification

PhytoHub ID

PHUB000312

Name

Salicylic acid

Systematic Name

Not Available

Synonyms

2-Hydroxybenzoic acid
o-Hydroxybenzoic acid

CAS Number

Not Available

Average Mass

138.122

Monoisotopic Mass

138.031694053

Chemical Formula

C₇H₆O₃

IUPAC Name

2-hydroxybenzoic acid

InChI Key

YGSDEFSMJLZEOE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

SMILES

OC(=O)C1=C(O)C=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.13e+01 g/l
LogS (ALOGPS): -1.09
LogP (ALOGPS): 1.96
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 57.53
Refractivity: 35.2951
Polarizability: 12.818982872075638
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.285929432184691
pKa (strongest acidic): 2.7897391795725692
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: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Salicylic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Vinylogous acids"]
External Descriptor Annotations: ["monohydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(76.0,0.037);(77.0,0.065);(78.0,0.013);(79.0,0.06);(85.0,0.051);(87.0,0.015);(89.0,0.053);(90.0,0.03);(91.0,0.273);(92.0,0.062);(93.0,0.018);(95.0,0.017);(97.0,0.012);(101.0,0.011);(103.0,0.043);(104.0,0.011);(105.0,0.053);(106.0,0.009);(107.0,0.012);(109.0,0.016);(111.0,0.032);(115.0,0.052);(116.0,0.008);(117.0,0.021);(118.0,0.01);(119.0,0.026);(120.0,0.03);(121.0,0.023);(123.0,0.012);(126.0,0.033);(129.0,0.036);(131.0,0.036);(133.0,0.129);(134.0,0.02);(135.0,0.355);(136.0,0.048);(137.0,0.032);(145.0,0.009);(150.0,0.039);(151.0,0.068);(152.0,0.011);(159.0,0.023);(160.0,0.004);(161.0,0.018);(163.0,0.017);(164.0,0.018);(165.0,0.01);(166.0,0.008);(175.0,0.049);(176.0,0.018);(177.0,0.032);(179.0,0.072);(180.0,0.022);(181.0,0.034);(182.0,0.007);(183.0,0.003);(191.0,0.009);(193.0,0.132);(194.0,0.044);(195.0,0.021);(196.0,0.005);(205.0,0.013);(207.0,0.01);(209.0,0.206);(210.0,0.041);(211.0,0.025);(212.0,0.005);(221.0,0.009);(223.0,0.003);(225.0,0.009);(233.0,0.042);(234.0,0.012);(235.0,0.006);(249.0,0.054);(250.0,0.015);(251.0,0.013);(252.0,0.099);(265.0,0.019);(267.0,1.0);(268.0,0.249);(269.0,0.101);(270.0,0.014)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,1.24);(27.0,2.89);(29.0,2.53);(31.0,1.14);(37.0,4.1);(38.0,8.73);(39.0,20.42);(40.0,1.46);(45.0,4.69);(46.0,5.45);(50.0,3.7);(51.0,2.27);(53.0,8.62);(55.0,4.39);(60.0,1.12);(61.0,2.77);(62.0,5.36);(63.0,16.68);(64.0,23.19);(65.0,12.97);(66.0,2.39);(69.0,1.32);(74.0,1.43);(81.0,2.09);(92.0,73.16);(93.0,7.81);(120.0,99.99);(121.0,13.64);(122.0,1.12);(138.0,62.53);(139.0,5.24)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(76.0,0.037);(77.0,0.065);(78.0,0.013);(79.0,0.06);(85.0,0.051);(87.0,0.015);(89.0,0.053);(90.0,0.03);(91.0,0.273);(92.0,0.062);(93.0,0.018);(95.0,0.017);(97.0,0.012);(101.0,0.011);(103.0,0.043);(104.0,0.011);(105.0,0.053);(106.0,0.009);(107.0,0.012);(109.0,0.016);(111.0,0.032);(115.0,0.052);(116.0,0.008);(117.0,0.021);(118.0,0.01);(119.0,0.026);(120.0,0.03);(121.0,0.023);(123.0,0.012);(126.0,0.033);(129.0,0.036);(131.0,0.036);(133.0,0.129);(134.0,0.02);(135.0,0.355);(136.0,0.048);(137.0,0.032);(145.0,0.009);(150.0,0.039);(151.0,0.068);(152.0,0.011);(159.0,0.023);(160.0,0.004);(161.0,0.018);(163.0,0.017);(164.0,0.018);(165.0,0.01);(166.0,0.008);(175.0,0.049);(176.0,0.018);(177.0,0.032);(179.0,0.072);(180.0,0.022);(181.0,0.034);(182.0,0.007);(183.0,0.003);(191.0,0.009);(193.0,0.132);(194.0,0.044);(195.0,0.021);(196.0,0.005);(205.0,0.013);(207.0,0.01);(209.0,0.206);(210.0,0.041);(211.0,0.025);(212.0,0.005);(221.0,0.009);(223.0,0.003);(225.0,0.009);(233.0,0.042);(234.0,0.012);(235.0,0.006);(249.0,0.054);(250.0,0.015);(251.0,0.013);(252.0,0.099);(265.0,0.019);(267.0,1.0);(268.0,0.249);(269.0,0.101);(270.0,0.014)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,3.403403);(86.0,0.4004);(87.0,1.601602);(88.0,0.4004);(89.0,6.206206);(90.0,3.803804);(91.0,37.237237);(92.0,9.409409);(93.0,2.502503);(94.0,0.2002);(95.0,2.602603);(96.0,0.600601);(97.0,1.001001);(98.0,0.2002);(99.0,0.3003);(101.0,0.700701);(102.0,0.600601);(103.0,5.105105);(104.0,1.401401);(105.0,7.507508);(106.0,1.001001);(107.0,1.401401);(108.0,0.4004);(109.0,0.700701);(110.0,0.1001);(111.0,0.600601);(112.0,0.2002);(113.0,0.3003);(115.0,6.606607);(116.0,0.900901);(117.0,1.801802);(118.0,1.101101);(119.0,3.503504);(120.0,2.702703);(121.0,3.103103);(122.0,0.4004);(123.0,1.501502);(124.0,0.2002);(125.0,0.1001);(126.0,3.103103);(127.0,0.4004);(128.0,0.1001);(129.0,1.001001);(130.0,0.2002);(131.0,4.004004);(132.0,0.700701);(133.0,14.014014);(134.0,2.502503);(135.0,60.16016);(136.0,6.606607);(137.0,3.903904);(138.0,0.4004);(139.0,0.1001);(143.0,0.3003);(145.0,1.001001);(146.0,0.2002);(147.0,11.711712);(148.0,2.202202);(149.0,28.228228);(150.0,4.704705);(151.0,8.208208);(152.0,1.001001);(153.0,1.101101);(154.0,0.1001);(157.0,0.1001);(159.0,2.602603);(160.0,0.4004);(161.0,1.101101);(162.0,0.3003);(163.0,1.301301);(164.0,0.4004);(165.0,0.900901);(166.0,0.600601);(167.0,0.2002);(171.0,0.1001);(173.0,0.1001);(175.0,6.106106);(176.0,1.001001);(177.0,2.302302);(178.0,0.4004);(179.0,7.607608);(180.0,1.101101);(181.0,4.104104);(182.0,0.700701);(183.0,0.3003);(189.0,0.1001);(191.0,0.700701);(192.0,0.3003);(193.0,12.712713);(194.0,4.704705);(195.0,2.602603);(196.0,0.500501);(197.0,0.2002);(205.0,0.2002);(207.0,0.700701);(208.0,0.2002);(209.0,24.024024);(210.0,5.405405);(211.0,3.103103);(212.0,0.500501);(213.0,0.1001);(219.0,0.1001);(221.0,0.700701);(222.0,0.2002);(223.0,0.3003);(224.0,0.1001);(225.0,1.001001);(226.0,0.3003);(227.0,0.1001);(233.0,3.803804);(234.0,1.101101);(235.0,0.600601);(236.0,0.1001);(237.0,0.1001);(247.0,0.1001);(249.0,5.105105);(250.0,1.901902);(251.0,1.201201);(252.0,0.3003);(253.0,0.1001);(262.0,0.1001);(265.0,1.401401);(266.0,1.001001);(267.0,100.0);(268.0,20.520521);(269.0,8.508509);(270.0,1.401401);(271.0,0.2002);(281.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.546471139);(39.02292522,3.417422623);(39.99436552,1.340172456);(47.99945142,1.301202881);(49.00727602,3.132166727);(50.01510062,1.881952946);(51.02292522,2.184544758);(53.03857442,2.219047373);(63.99436552,1.298908028);(65.00219012,2.107481737);(65.03857442,1.507145812);(66.01001472,1.692272226);(67.01783932,1.347942435);(77.00219012,1.374378719);(79.01783932,2.270124529);(84.02057802,1.296161621);(91.01783932,1.293723983);(91.98927962,1.815861361);(92.99710422,1.525770757);(93.03348852,1.628111068);(94.00492882,2.10092636);(94.04131312,9.969056212);(96.02057802,1.569896045);(108.020578,2.381604212);(109.0284026,1.728616844);(110.0362272,2.962942345);(120.020578,11.63495354);(121.0284026,8.722333953);(123.0076675,1.359471338);(138.0311413,19.79793331);(139.0345415,1.591402666)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(49.00727602,1.05693786);(51.02292522,0.9493942118);(53.03857442,1.240936051);(57.01550142,0.956565116);(71.03115062,1.321415107);(72.03897522,0.7471345567);(73.04679982,12.89166283);(74.04796012,1.103091069);(89.04171392,3.916148069);(90.04953852,0.74592843);(151.0573631,2.210589969);(165.036628,0.9776882717);(165.0730123,1.60192491);(166.0808369,0.7507227816);(169.0679264,0.7552609601);(177.036628,0.7912362853);(179.0522772,0.8915750723);(180.0601018,1.000208123);(181.0679264,1.323469014);(192.0601018,0.8437184451);(193.0679264,11.36645942);(194.0701599,1.8785751);(195.0471913,2.264965111);(208.0550159,0.960254586);(209.0628405,3.059066904);(210.0706651,1.644557329);(211.0784897,1.967722242);(266.0788905,0.9496637812);(267.0867151,5.110534761);(268.0885084,1.224334419);(282.1101889,1.096739289)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,1.02074884);(25.00727602,1.12497481);(39.02292522,2.325987545);(44.99710422,0.9306904058);(47.99945142,0.9387949926);(49.00727602,2.4049253);(50.01510062,1.35779595);(51.02292522,1.803249546);(53.03857442,1.567776975);(65.00219012,1.24966631);(65.03857442,1.070680777);(66.01001472,1.220944647);(67.01783932,0.9399126823);(77.00219012,1.113900809);(79.01783932,1.534040079);(84.02057802,0.935157812);(91.98927962,1.62359521);(92.99710422,1.422966499);(94.00492882,1.591153382);(94.04131312,7.199029993);(96.02057802,1.197935209);(106.0049288,1.150042648);(107.0127534,0.9346853821);(108.020578,1.722896694);(109.0284026,1.263102516);(110.0362272,2.151510396);(120.020578,7.811920193);(121.0284026,3.686872568);(123.0076675,0.9858424522);(138.0311413,14.86231603);(139.0345415,1.194666584)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(23.99945142,1.02074884);(25.00727602,1.12497481);(39.02292522,2.325987545);(44.99710422,0.9306904058);(47.99945142,0.9387949926);(49.00727602,2.4049253);(50.01510062,1.35779595);(51.02292522,1.803249546);(53.03857442,1.567776975);(65.00219012,1.24966631);(65.03857442,1.070680777);(66.01001472,1.220944647);(67.01783932,0.9399126823);(77.00219012,1.113900809);(79.01783932,1.534040079);(84.02057802,0.935157812);(91.98927962,1.62359521);(92.99710422,1.422966499);(94.00492882,1.591153382);(94.04131312,7.199029993);(96.02057802,1.197935209);(106.0049288,1.150042648);(107.0127534,0.9346853821);(108.020578,1.722896694);(109.0284026,1.263102516);(110.0362272,2.151510396);(120.020578,7.811920193);(121.0284026,3.686872568);(123.0076675,0.9858424522);(138.0311413,14.86231603);(139.0345415,1.194666584)
LC-MS/MS	Quattro_QQQ	Negative	low	View Spectrum	(54.775,21.28);(56.393,42.144);(57.015,53.54);(57.513,17.834);(67.596,15.075);(70.583,39.34);(73.695,17.465);(80.666,37.914);(83.529,29.275);(94.484,31.711);(96.973,32.032);(98.467,76.838);(98.592,62.456);(109.422,15.306);(111.289,28.448);(112.036,49.541);(112.783,14.064);(122.493,25.783);(124.236,41.592);(138.428,33.732);(139.424,100.0);(139.797,48.301)
LC-MS/MS	Quattro_QQQ	Negative	med	View Spectrum	(56.766,12.69);(58.136,26.896);(64.484,11.252);(65.106,77.575);(65.604,53.996);(70.334,14.335);(70.708,12.716);(82.409,14.232);(92.368,25.637);(93.488,79.864);(93.737,38.866);(97.471,31.16);(97.969,27.769);(110.791,43.283);(120.377,36.269);(121.248,100.0);(121.622,65.888)
LC-MS/MS	Quattro_QQQ	Negative	high	View Spectrum	(53.406,19.354);(54.152,20.771);(54.526,30.15);(56.144,27.023);(57.264,25.49);(57.513,19.295);(64.235,15.638);(65.231,100.0);(65.729,26.905);(67.471,16.109);(68.467,14.517);(71.081,11.861);(81.787,15.52);(83.405,21.124);(93.737,13.099);(97.72,11.978);(98.592,33.336);(111.538,18.056);(120.999,24.722)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(44.8,0.001001001);(59.2,0.001001001);(72.7,0.001001001);(77.1,0.001001001);(79.1,0.001001001);(93.1,0.028028028);(118.9,0.001001001);(137.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.2,0.001001001);(59.1,0.002002002);(65.0,0.001001001);(72.8,0.001001001);(93.0,1.0);(108.1,0.001001001);(135.0,0.001001001);(137.3,0.2802802803)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(38.8,0.001001001);(41.0,0.001001001);(45.0,0.001001001);(59.2,0.001001001);(65.2,0.022022022);(67.1,0.001001001);(75.2,0.002002002);(91.2,0.001001001);(92.2,0.001001001);(93.1,1.0);(137.0,0.005005005)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(39.2,0.006006006);(40.9,0.003003003);(42.8,0.001001001);(44.8,0.001001001);(49.0,0.001001001);(59.3,0.001001001);(63.3,0.001001001);(65.2,0.1391391391);(67.1,0.005005005);(74.9,0.031031031);(78.8,0.001001001);(91.0,0.002002002);(93.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(39.3,0.041041041);(41.2,0.031031031);(43.0,0.005005005);(49.2,0.006006006);(50.8,0.002002002);(52.8,0.001001001);(59.2,0.002002002);(63.7,0.002002002);(65.0,0.4674674675);(67.0,0.021021021);(74.8,0.1101101101);(79.8,0.001001001);(90.8,0.003003003);(92.1,0.007007007);(93.1,1.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(137.025,641.0);(138.028,50.0);(219.947,38.0);(281.065,31.0);(283.978,79.0);(297.038,999.0);(298.042,140.0);(299.014,197.0);(300.018,31.0);(313.003,45.0);(325.972,45.0);(327.968,823.0);(328.972,155.0);(451.035,157.0);(452.039,34.0);(509.964,36.0);(617.066,38.0);(647.996,42.0);(669.977,36.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(137.025,641.0);(138.028,50.0);(219.947,38.0);(281.065,31.0);(283.978,79.0);(297.038,999.0);(298.042,140.0);(299.014,197.0);(300.018,31.0);(313.003,45.0);(325.972,45.0);(327.968,823.0);(328.972,155.0);(451.035,157.0);(452.039,34.0);(509.964,36.0);(617.066,38.0);(647.996,42.0);(669.977,36.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(137.025,641.0);(138.028,50.0);(219.947,38.0);(281.065,31.0);(283.978,79.0);(297.038,999.0);(298.042,140.0);(299.014,197.0);(300.018,31.0);(313.003,45.0);(325.972,45.0);(327.968,823.0);(328.972,155.0);(451.035,157.0);(452.039,34.0);(509.964,36.0);(617.066,38.0);(647.996,42.0);(669.977,36.0)
LC-MS/MS	ESI-TOF	Negative	Not Available	View Spectrum	(137.025,999.0);(138.0287,73.0)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(121.028969,6182.0);(122.031898,183.0);(124.74807,188.0)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(93.0346,100.0);(137.0245,46.959221)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(93.0346,100.0);(137.0245,46.291443)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,0.339343);(93.0346,100.0);(137.0245,19.566925)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,1.286904);(93.0346,100.0);(137.0245,3.773877)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,4.098005);(75.0241,0.218201);(93.0346,100.0);(137.0245,0.838637)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,9.960924);(67.019,0.245639);(75.0241,0.773301);(93.0346,100.0);(137.0246,0.124338)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,31.7735);(67.019,0.834414);(75.0241,3.467236);(93.0346,100.0)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,84.181401);(67.019,2.720578);(75.0241,10.410767);(93.0346,100.0)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(65.0397,100.0);(67.0189,4.455391);(75.0241,11.6991);(93.0346,51.552398)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(44.8,0.010442);(59.2,0.070687);(72.7,0.005623);(77.1,0.019278);(79.1,0.004016);(93.1,2.793731);(118.9,0.027311);(137.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.2,0.040957);(59.1,0.168948);(65.0,0.059729);(72.8,0.00512);(93.0,100.0);(108.1,0.003413);(135.0,0.008533);(137.3,27.98901)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(38.8,0.024613);(41.0,0.012306);(45.0,0.055379);(59.2,0.102554);(65.2,2.198749);(67.1,0.047175);(75.2,0.242026);(91.2,0.034868);(92.2,0.13332);(93.1,100.0);(137.0,0.486104)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(39.2,0.580073);(40.9,0.255914);(42.8,0.039809);(44.8,0.079618);(49.0,0.034122);(59.3,0.073931);(63.3,0.045496);(65.2,13.961556);(67.1,0.545951);(74.9,3.099409);(78.8,0.05687);(91.0,0.159236);(93.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(39.3,4.151404);(41.2,3.113553);(43.0,0.518926);(49.2,0.641026);(50.8,0.213675);(52.8,0.1221);(59.2,0.152625);(63.7,0.213675);(65.0,46.733822);(67.0,2.136752);(74.8,11.050061);(79.8,0.091575);(90.8,0.274725);(92.1,0.671551);(93.1,100.0)
LC-MS/MS	LC-ESI-TOF	negative	Not Available	View Spectrum	(137.025,100.0);(138.0287,7.307307)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(55.0178,0.145544);(55.0542,0.161617);(57.0334,0.157869);(65.0384,0.322731);(69.0335,1.342146);(79.0543,0.291524);(83.0492,0.940837);(93.0336,0.171477);(95.0492,0.40241);(111.0441,0.326915);(121.0285,100.0);(122.0474,0.23811);(139.0391,15.205183)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(55.0179,0.22767);(55.0543,0.262315);(57.0335,0.174743);(65.0385,0.411509);(69.0335,1.090165);(79.0542,0.27303);(83.0492,0.978886);(93.0336,0.208885);(95.0492,0.454302);(111.0442,0.356941);(121.0285,100.0);(122.0475,0.273186);(139.0391,14.96107)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(55.0542,0.228769);(65.0386,1.026344);(67.0543,0.196926);(69.0335,1.376859);(79.0543,0.405207);(83.0492,0.96591);(91.0543,0.202105);(93.0336,0.701431);(95.0492,0.446768);(111.0441,0.75868);(121.0285,100.0);(122.0476,0.284609);(139.0391,5.29063)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(53.0386,0.226406);(55.0179,0.381822);(55.0543,0.549426);(65.0386,7.998251);(67.0543,0.475184);(69.0335,1.742685);(79.0542,0.575246);(83.0492,0.983386);(91.0542,0.394265);(93.0336,3.325692);(93.0448,0.364354);(95.0492,0.587179);(98.0362,0.410046);(105.0449,0.192805);(111.0442,2.897608);(121.0285,100.0);(121.0397,9.126759);(122.0475,0.284018);(139.0391,1.129116)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(51.0229,0.116524);(53.0022,0.261634);(53.0386,0.434673);(55.0179,0.82891);(55.0543,1.425942);(57.0335,0.137268);(59.0491,0.10509);(65.0386,37.963658);(67.0543,0.688485);(68.9972,0.148107);(69.0335,1.729004);(71.0492,0.124941);(79.0542,1.019338);(83.0492,1.367561);(91.0543,0.79296);(92.0495,0.139869);(93.0336,7.497229);(93.0448,1.080122);(95.0492,0.89537);(95.0605,0.153764);(97.0286,0.139849);(98.0363,1.036549);(105.0448,0.485491);(111.0441,7.994809);(121.0285,100.0);(121.0397,23.692205);(122.0475,0.277097);(139.0392,0.316402)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(51.0229,0.198997);(53.0022,0.691681);(53.0386,0.658892);(55.0179,1.197545);(55.0543,1.830918);(65.0386,100.0);(66.0339,0.148944);(67.0543,1.582012);(68.9972,0.371838);(69.0335,1.990116);(71.0127,0.142687);(77.0386,0.21125);(79.0179,0.178721);(79.0543,1.382639);(83.0491,1.279809);(91.0544,1.618307);(92.0496,0.189062);(93.0336,9.702657);(93.0449,1.643507);(95.0492,2.1284);(97.0285,0.352807);(98.0363,1.267325);(105.0449,0.870547);(111.0442,12.235858);(121.0285,64.45049);(121.0397,30.394646)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(50.0151,0.130379);(51.023,0.512706);(53.0022,3.089064);(53.0386,1.066595);(53.9975,0.546835);(55.0179,0.612052);(55.0543,0.77603);(65.0386,100.0);(66.0339,0.338328);(67.0543,0.893054);(68.9971,0.185559);(69.0335,0.553554);(77.0386,0.542373);(79.0543,0.928799);(83.0492,0.633968);(91.0543,0.919542);(92.0496,0.123074);(93.0336,2.368297);(93.0447,0.922498);(95.0492,1.86284);(98.0364,0.395906);(105.0449,0.803773);(111.0441,3.423377);(121.0285,7.364311);(121.0397,7.476818)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(50.0151,0.857558);(51.023,2.563593);(53.0022,10.561515);(53.0386,1.419904);(53.9975,2.063518);(55.0179,0.738476);(55.0542,1.094001);(63.023,0.860111);(64.0308,0.17987);(65.0386,100.0);(66.0339,0.984417);(67.0543,0.817013);(68.9971,0.218753);(69.0336,0.246535);(74.0152,0.22736);(75.0229,0.313496);(77.0386,0.956813);(79.0543,1.112819);(83.0492,0.679529);(91.0543,1.06426);(92.0257,0.658514);(93.0338,0.866997);(93.0449,0.699297);(95.0491,2.427533);(105.0449,0.939776);(111.0441,1.253332);(121.0285,1.261227);(121.0396,2.513372)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(50.0151,3.095466);(51.023,10.530943);(53.0022,34.178719);(53.0386,2.809862);(53.9975,5.417421);(55.0179,1.172966);(63.023,4.478018);(64.0307,1.091974);(65.0386,100.0);(67.0542,2.132618);(74.0152,2.456231);(75.023,2.142386);(77.0386,2.102068);(79.0543,0.704419);(91.0543,2.415558);(92.0256,0.92626);(95.0492,3.692606);(105.0449,2.222135)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00244,7.73);(49.00787,2.59);(65.0405,85.63);(67.02042,3.27);(75.02454,10.05);(93.03494,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0405,6.12);(93.03494,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00244,1.32);(65.0405,25.11);(67.02042,1.03);(75.02454,2.82);(93.03494,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0405,1.01);(93.03494,100.0);(137.0277,28.83)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0346,100.0);(137.0245,15.82)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02383,67.3);(46.99594,4.0);(51.47693,6.4);(53.00237,6.3);(60.9879,6.3);(63.02395,12.7);(65.03995,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0346,100.0);(137.0245,46.29)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0346,100.0);(137.0245,19.57)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.01998,2.6);(53.13815,7.3);(69.00924,8.2);(70.06503,2.6);(83.04844,10.0);(94.06748,2.2);(96.4126,1.6);(111.04542,100.0);(121.03828,1.7);(122.0921,7.7);(124.10077,4.4);(139.03842,48.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.023,2.56);(53.0022,10.56);(53.0386,1.42);(53.9975,2.06);(55.0542,1.09);(65.0386,100.0);(79.0543,1.11);(91.0543,1.06);(95.0491,2.43);(111.0441,1.25);(121.0285,1.26);(121.0396,2.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(50.0151,3.1);(51.023,10.53);(53.0022,34.18);(53.0386,2.81);(53.9975,5.42);(55.0179,1.17);(63.023,4.48);(64.0307,1.09);(65.0386,100.0);(67.0542,2.13);(74.0152,2.46);(75.023,2.14);(77.0386,2.1);(91.0543,2.42);(95.0492,3.69);(105.0449,2.22)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,31.77);(75.0241,3.47);(93.0346,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0022,3.09);(53.0386,1.07);(65.0386,100.0);(93.0336,2.37);(95.0492,1.86);(111.0441,3.42);(121.0285,7.36);(121.0397,7.48)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.0179,1.2);(55.0543,1.83);(65.0386,100.0);(67.0543,1.58);(69.0335,1.99);(79.0543,1.38);(83.0491,1.28);(91.0544,1.62);(93.0336,9.7);(93.0449,1.64);(95.0492,2.13);(98.0363,1.27);(111.0442,12.24);(121.0285,64.45);(121.0397,30.39)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,9.96);(93.0346,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.0223,1.12);(92.0258,2.88);(93.0335,14.46);(121.0282,100.0);(122.0316,9.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,4.1);(93.0346,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(69.0335,1.09);(121.0285,100.0);(139.0391,14.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.0386,8.0);(69.0335,1.74);(93.0336,3.33);(111.0442,2.9);(121.0285,100.0);(121.0397,9.13);(139.0391,1.13)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,1.29);(93.0346,100.0);(137.0245,3.77)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.0282,100.0);(122.0318,5.19);(139.0381,45.89)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.0223,100.0);(75.0233,13.45);(93.034,46.55);(111.044,30.69);(121.0387,48.97)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.0386,1.03);(69.0335,1.38);(121.0285,100.0);(139.0391,5.29)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.0543,1.43);(65.0386,37.96);(69.0335,1.73);(79.0542,1.02);(83.0492,1.37);(93.0336,7.5);(93.0448,1.08);(98.0363,1.04);(111.0441,7.99);(121.0285,100.0);(121.0397,23.69)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,3.1);(93.0346,100.0);(137.0244,1.12)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02303,1.5);(65.04001,38.9);(79.02244,4.9);(83.04911,3.7);(93.03472,100.0);(98.9896,2.3);(111.0454,40.6);(121.03087,1.1);(139.04075,31.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,100.0);(67.0189,4.46);(75.0241,11.7);(93.0346,51.55)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,84.18);(67.019,2.72);(75.0241,10.41);(93.0346,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.017,1.3);(63.99894,1.8);(65.04018,100.0);(68.99901,2.3);(93.03476,23.9);(111.04608,2.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,7.61);(93.0346,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,16.12);(75.0241,1.29);(93.0346,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0346,100.0);(137.0244,16.32)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0346,100.0);(137.0244,6.37)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(137.025,100.0);(138.0287,7.31)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0395,100.0);(67.0193,1.47);(75.0242,7.27);(93.0347,81.57)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.0397,4.6);(93.0345,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(43.02921,27.8);(53.05173,9.5);(57.06043,9.1);(65.05529,3.0);(67.0689,12.8);(68.99975,68.3);(72.29187,4.6);(79.05506,2.9);(81.05524,20.5);(83.05081,30.9);(93.04078,37.3);(96.25595,3.6);(97.02896,8.4);(110.08431,40.3);(111.0438,100.0);(121.05421,13.9);(124.11981,14.2);(127.18922,1.3);(139.03761,2.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02384,31.9);(41.0026,25.8);(42.04336,48.0);(43.01906,15.5);(53.05153,23.7);(55.01868,46.6);(57.04502,16.1);(65.03926,54.9);(68.99794,100.0);(71.01259,36.0);(80.58825,4.3);(93.05244,3.4);(95.05892,11.3);(109.0776,4.3);(110.03416,12.3);(123.1152,12.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0345,100.0);(137.0255,19.27)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00267,1.17);(65.03996,10.87);(93.03445,100.0);(137.0271,4.29)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.001926769);(43.01838972,0.0110605175);(44.99765427,0.0065975928);(51.0234751,0.301788158);(53.03912516,0.0969116831);(55.01838972,0.0095062748);(65.03912516,0.0184597475);(67.01838972,0.0956519934);(69.03403978,0.0101920092);(71.01330434,0.0151964333);(79.01838972,0.0994917734);(85.0289544,0.0750650811);(91.01838972,0.0371735187);(93.03403978,16.10976272);(95.01330434,0.1715668104);(95.04968984,5.562315707);(97.0289544,0.0790984082);(109.0289544,0.0618489787);(111.008219,0.1018754704);(113.023869,0.0875473885);(121.0289544,19.49676747);(139.0395191,57.55019549)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.0363591272);(43.01838972,0.1387012856);(44.99765427,0.0539602696);(51.0234751,1.372502268);(53.03912516,0.5976276001);(55.01838972,0.0759864858);(65.03912516,1.397613453);(67.01838972,0.3731289268);(69.03403978,0.0557369691);(71.01330434,0.0902444378);(79.01838972,0.7686566492);(85.0289544,0.0276594982);(91.01838972,0.1110635317);(93.03403978,32.38567397);(95.01330434,0.21945069);(95.04968984,11.64934497);(97.0289544,0.0626779288);(109.0289544,0.0838335454);(111.008219,0.151309632);(113.023869,0.1166130713);(121.0289544,28.53739799);(139.0395191,21.69445769)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,0.2467777139);(43.01838972,0.782774616);(44.99765427,0.2283678515);(51.0234751,31.00606023);(53.03912516,8.625352989);(55.01838972,0.4501854811);(65.03912516,6.446116724);(67.01838972,9.888253657);(69.03403978,0.5023706791);(71.01330434,0.2313828719);(79.01838972,5.837640555);(85.0289544,0.3805263589);(91.01838972,1.451378883);(93.03403978,16.31066633);(95.01330434,2.228354384);(95.04968984,4.942640417);(97.0289544,0.4741364786);(109.0289544,0.4974285416);(111.008219,0.2582824849);(113.023869,0.3754777898);(121.0289544,6.77328044);(139.0395191,2.062544527)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0022765084);(39.0234751,0.004847027);(41.00273965,0.0327985971);(43.01838972,0.0045926337);(44.99765427,0.2478458933);(49.00782503,0.0197293904);(51.0234751,0.056934124);(53.00273965,0.0335788551);(63.0234751,0.0251422546);(65.00273965,0.0134769397);(67.01838972,0.0896870966);(68.99765427,0.0370151443);(77.00273965,0.0071736519);(83.01330434,0.0277789787);(89.00273965,0.0001125865);(91.01838972,1.499267736);(92.99765427,0.0104232633);(93.03403978,40.60734672);(95.01330434,0.0456632327);(107.0133043,0.2006726569);(108.9925689,0.008161998);(111.008219,0.1126942673);(119.0133043,1.34933238);(137.023869,55.56344807)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0164069285);(39.0234751,0.0780576491);(41.00273965,0.1398013928);(43.01838972,0.0103842317);(44.99765427,0.0525971349);(49.00782503,0.179939619);(51.0234751,0.3564271494);(53.00273965,0.0761529255);(63.0234751,0.2750546557);(65.00273965,0.1720440541);(67.01838972,0.5517145256);(68.99765427,0.0233674494);(77.00273965,0.2149024177);(83.01330434,0.087048218);(89.00273965,0.0009906684);(91.01838972,4.131835025);(92.99765427,0.1441252963);(93.03403978,75.63821098);(95.01330434,0.1986016267);(107.0133043,0.1035936581);(108.9925689,0.0510598741);(111.008219,0.1360970526);(119.0133043,1.15133117);(137.023869,16.21025629)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.2909090981);(39.0234751,0.8623713248);(41.00273965,2.437676498);(43.01838972,0.2235871014);(44.99765427,1.311779857);(49.00782503,4.339349389);(51.0234751,7.589002205);(53.00273965,0.8096651809);(63.0234751,6.738018701);(65.00273965,2.965898634);(67.01838972,4.162158404);(68.99765427,0.3974304553);(77.00273965,4.065027848);(83.01330434,0.1245390368);(89.00273965,0.1248592481);(91.01838972,12.54101692);(92.99765427,0.4086812904);(93.03403978,46.76640913);(95.01330434,0.2751316828);(107.0133043,0.1232669533);(108.9925689,0.0461938138);(111.008219,0.1888274146);(119.0133043,2.111471187);(137.023869,1.096728627)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(137.02442,40.77);(137.02442,40.77);(137.02442,40.77);(137.02442,40.77);(137.02442,40.77);(137.02442,40.77);(137.02442,40.77)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(65.03967,5.14);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,40.64);(63.02402,30.61);(65.00329,37.84);(65.03967,74.98);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(93.03349,16.55);(93.03349,16.55);(93.03349,16.55);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(121.02841,100.0);(139.03897,10.03);(139.03897,10.03);(139.03897,10.03);(139.03897,10.03);(139.03897,10.03);(139.03897,10.03);(139.03897,10.03)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(51.02293,12.01);(65.03858,20.83);(91.01784,8.79);(93.03349,100.0);(93.03349,100.0);(93.03349,100.0);(95.04914,13.43);(95.04914,13.43);(95.04914,13.43);(95.04914,13.43);(121.02841,97.49);(121.02841,97.49);(121.02841,97.49);(121.02841,97.49);(121.02841,97.49);(121.02841,97.49);(121.02841,97.49)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,14.89);(49.00728,10.1);(51.02293,100.0);(53.03858,22.87);(63.02293,14.17);(65.03858,54.75);(79.01784,13.83);(91.01784,23.52);(93.03349,89.1);(93.03349,89.1);(93.03349,89.1);(121.02841,11.98);(121.02841,11.98);(121.02841,11.98);(121.02841,11.98);(121.02841,11.98);(121.02841,11.98);(121.02841,11.98)

Food Sources

	Name	Group
	American cranberry	Fruit, Berries	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

Back

Showing entry for Salicylic acid