PhytoHub: Showing entry for Thymol

Thymol

Identification

PhytoHub ID

PHUB000096

Name

Thymol

Systematic Name

Not Available

Synonyms

3-p-cymenol
Timol

CAS Number

Not Available

Average Mass

150.221

Monoisotopic Mass

150.104465071

Chemical Formula

C₁₀H₁₄O

IUPAC Name

5-methyl-2-(propan-2-yl)phenol

InChI Key

MGSRCZKZVOBKFT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.43e-01 g/l
LogS (ALOGPS): -2.37
LogP (ALOGPS): 3.16
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 20.23
Refractivity: 47.270900000000005
Polarizability: 17.839609246484677
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.231344648281414
pKa (strongest acidic): 10.592932954134925
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 27607
PubChem: 6989
Chemistry Dashboard: DTXSID6034972
KNApSAcK: C00000155
MetaboLights: MTBLC27607
Phenol-Explorer: 671
PeakForestCompound: 000089

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations: ["Cyclic monoterpenes", "Menthane monoterpenoids", "monoterpenoid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,2.0);(77.0,2.0);(79.0,1.2);(91.0,1.24);(105.0,1.2);(107.0,4.0);(115.0,7.6);(117.0,0.72);(121.0,1.2);(135.0,99.99);(136.0,8.0);(150.0,2.8);(151.0,3.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,2.0);(39.0,3.4);(41.0,2.0);(51.0,0.22);(53.0,1.8);(63.0,1.6);(65.0,2.4);(66.0,0.18);(66.5,1.8);(68.0,1.8);(71.0,2.0);(77.0,0.37);(78.0,1.8);(79.0,2.9);(83.0,2.0);(91.0,0.92);(92.0,1.5);(104.0,2.1);(106.0,3.4);(115.0,0.78);(116.0,2.6);(117.0,7.9);(134.0,7.0);(135.0,99.99);(136.0,10.0);(150.0,32.1);(151.0,2.9)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.21);(29.0,1.0);(39.0,6.41);(41.0,2.85);(50.0,1.19);(51.0,3.49);(52.0,1.29);(53.0,2.48);(55.0,1.08);(63.0,2.02);(65.0,3.51);(66.0,1.33);(67.0,1.02);(68.0,1.13);(77.0,7.43);(78.0,2.24);(79.0,3.46);(89.0,1.14);(91.0,15.79);(92.0,1.58);(102.0,1.03);(103.0,1.31);(105.0,2.97);(107.0,5.2);(115.0,9.15);(116.0,2.65);(117.0,7.52);(121.0,2.11);(133.0,1.03);(134.0,1.59);(135.0,99.99);(136.0,9.86);(150.0,29.52);(151.0,2.83)
GC-MS	EI-B	positive	Not Available	View Spectrum	(420.0,2.63);(510.0,3.31);(520.0,1.16);(530.0,1.89);(630.0,1.55);(650.0,2.95);(660.0,1.68);(670.0,1.7);(680.0,2.63);(740.0,1.05);(770.0,4.4);(780.0,1.61);(790.0,2.45);(910.0,10.65);(920.0,1.19);(1020.0,1.21);(1030.0,1.19);(1050.0,2.9);(1070.0,2.95);(1150.0,7.07);(1160.0,2.54);(1170.0,8.02);(1210.0,1.7);(1330.0,1.57);(1340.0,2.0);(1350.0,99.99);(1360.0,9.65);(1450.0,1.27);(1460.0,1.37);(1480.0,1.07);(1500.0,30.55);(1510.0,3.31)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(87.0,1.401401);(88.0,2.002002);(89.0,2.302302);(90.0,0.2002);(91.0,15.815816);(92.0,2.002002);(93.0,1.101101);(94.0,4.104104);(95.0,2.302302);(96.0,8.708709);(99.0,1.101101);(103.0,3.203203);(104.0,0.2002);(105.0,7.907908);(107.0,2.302302);(109.0,0.2002);(112.0,1.401401);(115.0,6.406406);(119.0,0.2002);(123.0,2.002002);(124.0,1.701702);(127.0,0.500501);(129.0,1.701702);(130.0,0.2002);(133.0,0.800801);(135.0,2.002002);(141.0,0.500501);(145.0,2.002002);(147.0,3.503504);(149.0,6.706707);(150.0,1.101101);(151.0,2.302302);(154.0,0.800801);(158.0,0.2002);(161.0,0.2002);(162.0,0.2002);(163.0,1.401401);(164.0,3.503504);(165.0,6.106106);(167.0,1.701702);(168.0,2.902903);(172.0,1.101101);(175.0,0.500501);(177.0,4.104104);(179.0,0.2002);(185.0,0.500501);(186.0,0.800801);(188.0,1.101101);(189.0,0.800801);(191.0,3.503504);(192.0,2.902903);(196.0,0.800801);(197.0,0.2002);(198.0,0.500501);(199.0,1.401401);(201.0,0.2002);(203.0,1.101101);(204.0,0.2002);(205.0,0.800801);(206.0,0.800801);(207.0,100.0);(208.0,11.411411);(209.0,1.401401);(212.0,2.002002);(216.0,0.2002);(219.0,1.101101);(220.0,3.203203);(222.0,20.520521);(223.0,2.602603);(225.0,0.800801);(226.0,2.002002);(232.0,0.2002);(233.0,1.701702);(236.0,0.2002);(238.0,2.002002);(239.0,0.2002);(242.0,1.101101);(243.0,1.101101);(246.0,1.101101);(250.0,2.002002);(254.0,0.2002);(255.0,0.500501);(256.0,0.500501);(257.0,2.902903);(258.0,0.2002);(260.0,0.800801);(262.0,1.101101);(263.0,1.401401);(266.0,0.500501);(267.0,2.302302);(268.0,0.2002);(269.0,1.401401);(270.0,0.500501);(271.0,0.800801);(272.0,1.101101);(273.0,2.602603);(276.0,1.101101);(277.0,5.205205);(284.0,0.2002);(293.0,0.2002);(294.0,1.701702);(300.0,2.302302);(305.0,1.101101);(307.0,1.101101);(311.0,1.701702);(313.0,1.401401);(315.0,0.2002);(318.0,4.304304);(323.0,0.500501);(325.0,0.800801);(332.0,0.2002);(333.0,0.2002);(338.0,0.2002);(339.0,0.500501);(341.0,2.002002);(342.0,2.002002);(344.0,2.602603);(345.0,0.800801);(348.0,0.800801);(349.0,2.002002);(352.0,2.302302);(353.0,3.503504);(354.0,0.2002);(356.0,0.500501);(357.0,0.2002);(358.0,0.2002);(359.0,0.800801);(360.0,0.800801);(362.0,0.800801);(364.0,0.500501);(365.0,0.500501);(367.0,1.401401);(369.0,2.902903);(370.0,1.701702);(374.0,1.401401);(378.0,0.500501);(379.0,1.101101);(388.0,0.500501);(389.0,0.800801);(392.0,0.2002);(393.0,2.602603);(394.0,2.602603);(395.0,1.101101);(396.0,3.803804);(400.0,0.800801);(403.0,0.800801);(405.0,0.800801);(406.0,0.800801);(408.0,0.500501);(410.0,0.500501);(411.0,0.500501);(413.0,1.101101);(418.0,1.701702);(421.0,2.302302);(426.0,0.2002);(431.0,0.500501);(434.0,0.500501);(436.0,0.2002);(437.0,0.2002);(439.0,1.401401);(445.0,0.800801);(449.0,0.2002);(450.0,2.602603);(451.0,0.2002);(453.0,3.503504);(459.0,0.2002);(460.0,0.2002);(461.0,3.503504);(462.0,0.2002);(463.0,0.500501);(464.0,0.2002);(466.0,0.800801);(467.0,2.602603);(468.0,0.2002);(472.0,1.101101);(475.0,1.101101);(479.0,1.101101);(480.0,0.500501);(486.0,0.800801);(489.0,0.2002);(490.0,0.2002);(491.0,2.002002);(492.0,1.701702);(493.0,1.701702);(494.0,0.500501);(495.0,1.101101);(497.0,1.401401);(500.0,0.500501)
GC-MS	EI-B	positive	Not Available	View Spectrum	(41.0,2.0);(77.0,2.0);(79.0,1.2);(91.0,1.24);(105.0,1.2);(107.0,4.0);(115.0,7.6);(117.0,0.72);(121.0,1.2);(135.0,99.99);(136.0,8.0);(150.0,2.8);(151.0,3.2)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,2.0);(39.0,3.4);(41.0,2.0);(51.0,0.22);(53.0,1.8);(63.0,1.6);(65.0,2.4);(66.0,0.18);(66.5,1.8);(68.0,1.8);(71.0,2.0);(77.0,0.37);(78.0,1.8);(79.0,2.9);(83.0,2.0);(91.0,0.92);(92.0,1.5);(104.0,2.1);(106.0,3.4);(115.0,0.78);(116.0,2.6);(117.0,7.9);(134.0,7.0);(135.0,99.99);(136.0,10.0);(150.0,32.1);(151.0,2.9)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,3.21);(29.0,1.0);(39.0,6.41);(41.0,2.85);(50.0,1.19);(51.0,3.49);(52.0,1.29);(53.0,2.48);(55.0,1.08);(63.0,2.02);(65.0,3.51);(66.0,1.33);(67.0,1.02);(68.0,1.13);(77.0,7.43);(78.0,2.24);(79.0,3.46);(89.0,1.14);(91.0,15.79);(92.0,1.58);(102.0,1.03);(103.0,1.31);(105.0,2.97);(107.0,5.2);(115.0,9.15);(116.0,2.65);(117.0,7.52);(121.0,2.11);(133.0,1.03);(134.0,1.59);(135.0,99.99);(136.0,9.86);(150.0,29.52);(151.0,2.83)
GC-MS	EI-B	positive	Not Available	View Spectrum	(420.0,2.63);(510.0,3.31);(520.0,1.16);(530.0,1.89);(630.0,1.55);(650.0,2.95);(660.0,1.68);(670.0,1.7);(680.0,2.63);(740.0,1.05);(770.0,4.4);(780.0,1.61);(790.0,2.45);(910.0,10.65);(920.0,1.19);(1020.0,1.21);(1030.0,1.19);(1050.0,2.9);(1070.0,2.95);(1150.0,7.07);(1160.0,2.54);(1170.0,8.02);(1210.0,1.7);(1330.0,1.57);(1340.0,2.0);(1350.0,99.99);(1360.0,9.65);(1450.0,1.27);(1460.0,1.37);(1480.0,1.07);(1500.0,30.55);(1510.0,3.31)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(87.0,1.401401);(88.0,2.002002);(89.0,2.302302);(90.0,0.2002);(91.0,15.815816);(92.0,2.002002);(93.0,1.101101);(94.0,4.104104);(95.0,2.302302);(96.0,8.708709);(99.0,1.101101);(103.0,3.203203);(104.0,0.2002);(105.0,7.907908);(107.0,2.302302);(109.0,0.2002);(112.0,1.401401);(115.0,6.406406);(119.0,0.2002);(123.0,2.002002);(124.0,1.701702);(127.0,0.500501);(129.0,1.701702);(130.0,0.2002);(133.0,0.800801);(135.0,2.002002);(141.0,0.500501);(145.0,2.002002);(147.0,3.503504);(149.0,6.706707);(150.0,1.101101);(151.0,2.302302);(154.0,0.800801);(158.0,0.2002);(161.0,0.2002);(162.0,0.2002);(163.0,1.401401);(164.0,3.503504);(165.0,6.106106);(167.0,1.701702);(168.0,2.902903);(172.0,1.101101);(175.0,0.500501);(177.0,4.104104);(179.0,0.2002);(185.0,0.500501);(186.0,0.800801);(188.0,1.101101);(189.0,0.800801);(191.0,3.503504);(192.0,2.902903);(196.0,0.800801);(197.0,0.2002);(198.0,0.500501);(199.0,1.401401);(201.0,0.2002);(203.0,1.101101);(204.0,0.2002);(205.0,0.800801);(206.0,0.800801);(207.0,100.0);(208.0,11.411411);(209.0,1.401401);(212.0,2.002002);(216.0,0.2002);(219.0,1.101101);(220.0,3.203203);(222.0,20.520521);(223.0,2.602603);(225.0,0.800801);(226.0,2.002002);(232.0,0.2002);(233.0,1.701702);(236.0,0.2002);(238.0,2.002002);(239.0,0.2002);(242.0,1.101101);(243.0,1.101101);(246.0,1.101101);(250.0,2.002002);(254.0,0.2002);(255.0,0.500501);(256.0,0.500501);(257.0,2.902903);(258.0,0.2002);(260.0,0.800801);(262.0,1.101101);(263.0,1.401401);(266.0,0.500501);(267.0,2.302302);(268.0,0.2002);(269.0,1.401401);(270.0,0.500501);(271.0,0.800801);(272.0,1.101101);(273.0,2.602603);(276.0,1.101101);(277.0,5.205205);(284.0,0.2002);(293.0,0.2002);(294.0,1.701702);(300.0,2.302302);(305.0,1.101101);(307.0,1.101101);(311.0,1.701702);(313.0,1.401401);(315.0,0.2002);(318.0,4.304304);(323.0,0.500501);(325.0,0.800801);(332.0,0.2002);(333.0,0.2002);(338.0,0.2002);(339.0,0.500501);(341.0,2.002002);(342.0,2.002002);(344.0,2.602603);(345.0,0.800801);(348.0,0.800801);(349.0,2.002002);(352.0,2.302302);(353.0,3.503504);(354.0,0.2002);(356.0,0.500501);(357.0,0.2002);(358.0,0.2002);(359.0,0.800801);(360.0,0.800801);(362.0,0.800801);(364.0,0.500501);(365.0,0.500501);(367.0,1.401401);(369.0,2.902903);(370.0,1.701702);(374.0,1.401401);(378.0,0.500501);(379.0,1.101101);(388.0,0.500501);(389.0,0.800801);(392.0,0.2002);(393.0,2.602603);(394.0,2.602603);(395.0,1.101101);(396.0,3.803804);(400.0,0.800801);(403.0,0.800801);(405.0,0.800801);(406.0,0.800801);(408.0,0.500501);(410.0,0.500501);(411.0,0.500501);(413.0,1.101101);(418.0,1.701702);(421.0,2.302302);(426.0,0.2002);(431.0,0.500501);(434.0,0.500501);(436.0,0.2002);(437.0,0.2002);(439.0,1.401401);(445.0,0.800801);(449.0,0.2002);(450.0,2.602603);(451.0,0.2002);(453.0,3.503504);(459.0,0.2002);(460.0,0.2002);(461.0,3.503504);(462.0,0.2002);(463.0,0.500501);(464.0,0.2002);(466.0,0.800801);(467.0,2.602603);(468.0,0.2002);(472.0,1.101101);(475.0,1.101101);(479.0,1.101101);(480.0,0.500501);(486.0,0.800801);(489.0,0.2002);(490.0,0.2002);(491.0,2.002002);(492.0,1.701702);(493.0,1.701702);(494.0,0.500501);(495.0,1.101101);(497.0,1.401401);(500.0,0.500501)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.293526777);(27.02292522,1.679845063);(39.02292522,1.498294862);(41.03857442,2.237633297);(43.05422362,3.528017277);(49.00727602,1.375418346);(51.02292522,3.553749861);(53.03857442,2.019252094);(65.03857442,1.26361667);(67.01783932,1.33070802);(67.05422362,1.525350959);(79.05422362,1.349389905);(81.06987282,1.173692295);(93.03348852,1.641612503);(105.0698728,1.753449884);(106.0413131,1.714735945);(107.0491377,3.666288301);(107.085522,2.579243568);(108.0569623,3.170612407);(109.0647869,1.915826256);(110.0726115,1.247817748);(119.0491377,2.037811843);(119.085522,1.20378381);(121.1011712,2.596753941);(122.1089958,1.217160404);(134.0726115,3.573496542);(135.0804361,25.96603259);(136.0838416,2.668539581);(149.0960853,3.305521826);(150.1039099,14.27908473);(151.1073218,1.633732699)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(43.05422362,1.137645047);(51.02292522,1.704087092);(67.05422362,1.443438066);(71.03115062,0.7838178949);(73.01041552,0.8186902024);(73.04679982,9.417979436);(74.04796012,0.8058610544);(75.02606472,1.243663455);(79.05422362,0.7823451258);(81.06987282,0.9210538136);(89.04171392,1.333576784);(91.05736312,1.164784912);(105.0698728,1.232019939);(107.085522,0.7636338937);(109.1011712,0.7680860103);(119.085522,1.06252589);(121.1011712,2.192717406);(135.0804361,2.333502148);(137.0417139,0.8157159531);(139.0573631,1.287529881);(149.0960853,2.730435402);(150.1039099,1.704756203);(151.1117345,1.315661618);(165.0730123,2.120468019);(179.0886615,1.789291815);(180.0964861,0.8179477042);(206.1121353,2.312366132);(207.1199599,12.51881272);(208.1223422,2.355872987);(221.1356091,1.916089226);(222.1434337,2.139363883)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.129396225);(39.02292522,1.064770418);(41.03857442,1.748546449);(43.05422362,2.505319313);(49.00727602,0.9878971555);(51.02292522,2.591558177);(53.03857442,1.492709775);(65.03857442,1.213243557);(67.01783932,0.9984115845);(67.05422362,1.336555196);(79.05422362,1.019993933);(81.06987282,0.8871853982);(91.05422362,0.7732248064);(93.03348852,1.145766791);(105.0698728,1.230424433);(106.0413131,1.296156325);(107.0491377,2.632801399);(107.085522,1.769015364);(108.0569623,2.396642666);(109.0647869,1.379260028);(110.0726115,0.9432162845);(119.0491377,1.439031407);(119.085522,0.9099313534);(121.1011712,1.644717504);(122.1089958,0.9200426232);(134.0726115,2.814522764);(135.0804361,17.99912621);(136.0838416,1.849777418);(149.0960853,2.498619706);(150.1039099,11.04306769);(151.1073218,1.2634858)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.129396225);(39.02292522,1.064770418);(41.03857442,1.748546449);(43.05422362,2.505319313);(49.00727602,0.9878971555);(51.02292522,2.591558177);(53.03857442,1.492709775);(65.03857442,1.213243557);(67.01783932,0.9984115845);(67.05422362,1.336555196);(79.05422362,1.019993933);(81.06987282,0.8871853982);(91.05422362,0.7732248064);(93.03348852,1.145766791);(105.0698728,1.230424433);(106.0413131,1.296156325);(107.0491377,2.632801399);(107.085522,1.769015364);(108.0569623,2.396642666);(109.0647869,1.379260028);(110.0726115,0.9432162845);(119.0491377,1.439031407);(119.085522,0.9099313534);(121.1011712,1.644717504);(122.1089958,0.9200426232);(134.0726115,2.814522764);(135.0804361,17.99912621);(136.0838416,1.849777418);(149.0960853,2.498619706);(150.1039099,11.04306769);(151.1073218,1.2634858)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(68.257,11.183);(69.131,30.277);(69.505,21.085);(88.476,11.955);(89.474,100.0);(89.849,99.172);(96.963,16.022);(97.962,34.924);(99.085,30.068);(109.32,15.086);(110.443,59.716);(110.693,71.717);(111.566,11.524);(123.674,19.169);(128.417,19.587);(150.385,16.141);(150.76,51.555);(151.634,42.972)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(69.131,100.0);(69.505,80.929);(80.863,20.808);(82.36,23.438);(87.353,10.343);(89.474,23.053);(90.099,41.588);(90.723,36.01);(98.461,18.771);(98.586,33.671);(107.822,13.111);(109.07,18.316);(110.443,29.525);(110.693,32.334);(113.439,15.053);(114.437,15.878);(123.674,13.235);(151.259,10.894)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(52.032,26.345);(52.531,62.255);(53.78,17.363);(54.903,37.97);(55.901,11.857);(65.137,32.871);(65.636,61.234);(66.884,61.434);(67.883,69.189);(74.872,15.12);(78.866,71.437);(80.863,100.0);(82.735,14.919);(92.969,44.91);(94.217,61.847);(99.459,12.878);(109.694,51.437);(120.678,40.219);(142.147,13.078);(157.5,15.934);(160.122,13.899);(169.484,15.527)
LC-MS/MS	EI-B (SHIMADZU LKB-9000B)	Positive	Not Available	View Spectrum	(41.0,0.02002002);(77.0,0.02002002);(79.0,0.012012012);(91.0,0.012012012);(105.0,0.012012012);(107.0,0.04004004);(115.0,0.0760760761);(117.0,0.007007007);(121.0,0.012012012);(135.0,1.0);(136.0,0.0800800801);(150.0,0.028028028);(151.0,0.032032032)
LC-MS/MS	EI-B (HITACHI RMU-6L)	Positive	Not Available	View Spectrum	(27.0,0.02002002);(39.0,0.034034034);(41.0,0.02002002);(51.0,0.002002002);(53.0,0.018018018);(63.0,0.016016016);(65.0,0.024024024);(66.0,0.002002002);(66.5,0.018018018);(68.0,0.018018018);(71.0,0.02002002);(77.0,0.004004004);(78.0,0.018018018);(79.0,0.029029029);(83.0,0.02002002);(91.0,0.009009009);(92.0,0.015015015);(104.0,0.021021021);(106.0,0.034034034);(115.0,0.008008008);(116.0,0.026026026);(117.0,0.0790790791);(134.0,0.0700700701);(135.0,1.0);(136.0,0.1001001001);(150.0,0.3213213213);(151.0,0.029029029)
LC-MS/MS	EI-B (HITACHI M-80B)	Positive	Not Available	View Spectrum	(27.0,0.032032032);(29.0,0.01001001);(39.0,0.0640640641);(41.0,0.029029029);(50.0,0.012012012);(51.0,0.035035035);(52.0,0.013013013);(53.0,0.025025025);(55.0,0.011011011);(63.0,0.02002002);(65.0,0.035035035);(66.0,0.013013013);(67.0,0.01001001);(68.0,0.011011011);(77.0,0.0740740741);(78.0,0.022022022);(79.0,0.035035035);(89.0,0.011011011);(91.0,0.1581581582);(92.0,0.016016016);(102.0,0.01001001);(103.0,0.013013013);(105.0,0.03003003);(107.0,0.0520520521);(115.0,0.0920920921);(116.0,0.027027027);(117.0,0.0750750751);(121.0,0.021021021);(133.0,0.01001001);(134.0,0.016016016);(135.0,1.0);(136.0,0.0990990991);(150.0,0.2952952953);(151.0,0.028028028)
LC-MS/MS	ESI-QFT	negative	low	View Spectrum	(74.9893,2.479023646);(79.9559,1.684464785);(80.9638,0.8899059242);(93.0,2.358250699);(108.0442,11.75947114);(136.0154,2.123061276);(148.9514,0.9344012204);(149.0084,63.56470887);(149.0959,0.9280447496);(150.0072,5.472921434);(150.0549,0.7437070938);(150.9876,3.127383677);(151.0053,2.733282482);(152.9669,1.201372998)
LC-MS/MS	ESI-QFT	negative	low	View Spectrum	(74.9894,9.01962965);(79.956,1.812823222);(80.9638,0.6895401212);(93.0,4.598787744);(108.0441,13.26808653);(136.0154,2.074181171);(149.0084,55.60807429);(150.0071,4.704443085);(150.9877,3.536673525);(151.0052,2.38002558);(152.9669,2.307735083)
LC-MS/MS	ESI-QFT	negative	low	View Spectrum	(59.9659,1.444393697);(74.9894,28.54532998);(75.989,0.9505594885);(79.9559,3.305549212);(80.9638,0.6279972596);(93.0,14.50388216);(108.0442,13.77883078);(136.0153,0.9933774834);(136.972,1.293103448);(149.0084,24.73738296);(150.0078,2.021009363);(150.9877,3.873601279);(151.0053,0.6679607216);(152.9668,3.257022151)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(74.991,1.250125013);(105.0712,1.170117012);(107.0505,1.280128013);(133.0662,4.510451045);(134.0739,1.100110011);(147.0819,2.770277028);(149.0099,0.9700970097);(149.0975,86.94869487)
LC-MS/MS	n/a	negative	low	View Spectrum	(105.0713,96.86);(134.0741,3.14)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.02324,1.4);(41.0034,5.7);(42.99989,1.9);(65.03932,13.4);(77.04012,1.2);(91.05506,1.7);(92.02708,24.5);(103.05408,3.1);(105.07042,2.8);(106.04181,9.9);(107.05031,38.6);(108.05544,1.2);(117.03541,2.3);(118.04234,13.9);(130.043,2.2);(131.05097,25.3);(132.05724,2.3);(133.06609,100.0);(147.08223,4.2);(149.0976,1.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(61.98763,42.12);(133.0654,100.0);(149.0956,45.84)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(134.0745,1.32);(147.0838,1.07);(149.0998,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(74.98869,4.51);(133.0654,15.19);(134.0745,6.76);(149.0998,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(134.07404,1.3);(149.0976,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(107.05067,3.2);(133.066,6.1);(134.07384,5.4);(147.08188,4.7);(149.09764,100.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(57.071,0.014);(59.05,0.015);(67.055,0.039);(71.05,0.013);(79.055,0.03);(81.071,0.182);(89.06,0.017);(91.055,0.088);(93.07,0.542);(95.05,0.085);(95.086,0.043);(105.07,0.133);(107.086,1.0);(109.065,0.102);(109.102,0.235);(119.06,0.015);(121.101,0.015);(123.081,0.035);(123.117,0.257);(133.101,0.273);(151.059,0.014);(151.087,0.081);(151.112,0.36)
LC-MS/MS	LC-ESI-ITFT	Positive	low	View Spectrum	(81.0699,0.01601602);(95.0856,0.00600601);(109.0645,0.03703704);(109.1012,0.01401401);(123.1169,0.34434434);(151.1116,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(81.07,0.26626627);(95.0854,0.09209209);(109.0653,0.13013013);(123.1169,1.0);(151.1117,0.86286286)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(74.98869,0.04508834);(133.0654,0.15194346);(134.0745,0.06756184);(149.0998,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(61.98763,0.42123894);(133.0654,1.0);(149.0956,0.45840708)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.031911,0.00014725);(50.478059,0.00024863);(51.770067,0.0001854);(51.973211,0.00016058);(52.81291,0.00016713);(53.068487,0.00016491);(53.64346,0.00008312);(54.614804,0.00016568);(56.327461,0.00013894);(57.128197,0.0001943);(57.313869,0.0001505);(57.496759,0.00013211);(57.516244,0.00009086);(57.870261,0.00013289);(58.566829,0.00022699);(59.085735,0.00015108);(59.141206,0.00009031);(59.944742,0.00017191);(59.965939,0.00016159);(60.013349,0.00014245);(60.036588,0.00008228);(60.424848,0.00017159);(61.717322,0.00015532);(61.816928,0.00014565);(61.852036,0.00016352);(61.986958,0.00221105);(62.614434,0.00021444);(62.984015,0.00009686);(63.367163,0.00019923);(63.526476,0.00021801);(63.991185,0.00060193);(64.302021,0.00018648);(65.936804,0.00009575);(65.958319,0.00014318);(66.879011,0.00010107);(67.726732,0.00019348);(69.080691,0.00008881);(70.141742,0.000207);(70.254781,0.00009366);(70.634736,0.00014484);(70.930231,0.00020635);(71.012429,0.00038551);(71.0489,0.00026569);(72.187788,0.00008739);(72.991705,0.00296272);(73.382903,0.00015436);(73.413628,0.00015321);(73.776588,0.00015187);(74.662612,0.00015755);(74.737408,0.00016734);(74.989328,0.03898188);(75.007347,0.0017904);(75.19704,0.00018795);(75.812496,0.00017225);(75.988917,0.00041553);(76.977856,0.00015841);(77.630655,0.00009663);(77.967034,0.00008894);(78.84375,0.00016187);(79.058803,0.00020825);(79.955944,0.02653118);(80.037212,0.00020912);(80.963796,0.0140068);(81.359595,0.00014903);(81.796927,0.00022195);(81.951528,0.00019186);(89.023024,0.00922699);(89.081316,0.00021207);(90.411233,0.00020819);(90.788557,0.00021181);(90.948124,0.00015166);(91.301089,0.00017312);(91.839869,0.00015767);(92.936981,0.00015352);(93.000006,0.03705743);(93.923906,0.00013486);(93.995494,0.00018826);(93.999557,0.00031476);(95.866795,0.00021227);(95.933169,0.0015092);(100.498987,0.00014875);(100.502667,0.00023388);(103.160194,0.0000816);(103.96339,0.00024273);(105.537186,0.00020069);(107.048926,0.00068512);(108.023417,0.00036258);(108.044174,0.18502003);(109.04746,0.00644597);(109.704963,0.00021629);(110.202652,0.0002105);(111.130862,0.00010675);(111.928128,0.00024116);(114.742548,0.00018568);(115.021217,0.0001454);(117.021642,0.00016018);(117.122797,0.00019155);(118.961446,0.0003079);(119.259153,0.00022411);(120.739053,0.00018063);(121.028118,0.00146221);(121.139685,0.00025966);(121.398895,0.00010126);(121.990384,0.00748254);(124.013633,0.0001029);(124.599867,0.00020937);(125.022423,0.000169);(132.0444,0.00013572);(132.531864,0.0002206);(133.984823,0.00087181);(136.015387,0.0333925);(136.971691,0.00062644);(138.419103,0.00010608);(138.951615,0.0028188);(140.693892,0.00024053);(140.949459,0.0001715);(143.866325,0.00009598);(143.900415,0.00014657);(145.970208,0.00010068);(147.065175,0.00320738);(147.073798,0.00025811);(147.080426,0.00221881);(148.083777,0.00028587);(148.951371,0.01473762);(148.975245,0.00185703);(149.008392,1.0);(149.043385,0.00132408);(149.059464,0.00104992);(149.095941,0.0146048);(149.705867,0.00009619);(149.874037,0.0002317);(150.00088,0.00550481);(150.007163,0.08605513);(150.029864,0.00049966);(150.054879,0.01174834);(150.099885,0.00018012);(150.98764,0.04916427);(151.005287,0.04300453);(151.012017,0.00476054);(151.02488,0.00265276);(151.038863,0.00702549);(151.98726,0.00013435);(152.789678,0.00022057);(152.966895,0.01888523);(153.938219,0.00136611)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.750124,0.00075169);(50.833707,0.00071982);(52.023203,0.00083171);(52.350227,0.00066089);(54.766052,0.00059896);(55.419471,0.0007112);(55.606382,0.00068599);(55.73456,0.00074601);(56.124668,0.00080969);(57.24828,0.00065512);(59.051888,0.00062443);(59.174809,0.00069531);(59.477467,0.00058174);(60.095717,0.0009074);(61.408791,0.00072151);(61.480605,0.00110755);(61.846158,0.00072375);(62.748419,0.00063801);(64.778927,0.00072765);(67.307042,0.00078763);(67.475471,0.00065614);(67.513562,0.00064419);(67.668696,0.00071697);(70.343371,0.00058738);(70.902917,0.00060409);(71.490847,0.00063454);(72.949814,0.00063148);(72.991498,0.00068746);(74.98938,0.16216525);(75.007535,0.00071825);(75.988918,0.00246971);(77.30097,0.00068971);(79.955978,0.03261933);(80.963835,0.01243406);(80.979534,0.00079962);(81.919872,0.00076307);(83.130848,0.00072634);(83.335718,0.00075631);(84.273307,0.00072742);(85.768621,0.00061482);(87.616693,0.00083318);(88.492928,0.00061351);(88.81111,0.00066056);(89.023037,0.00649184);(89.347282,0.00066807);(89.611738,0.00061673);(91.771381,0.00098122);(92.999963,0.08274636);(93.390642,0.00062756);(94.789792,0.00073134);(94.914083,0.00080831);(95.860771,0.00074414);(95.87131,0.00064248);(96.673257,0.00072684);(99.078894,0.00069437);(99.245243,0.00067266);(100.480705,0.00066796);(104.992048,0.00079813);(105.156207,0.00074038);(108.044144,0.23861977);(109.047609,0.00325495);(112.606429,0.00075871);(115.340706,0.00071532);(116.701688,0.00067396);(118.251135,0.00071127);(121.990381,0.00444367);(129.386361,0.00064003);(129.532471,0.00069001);(132.479422,0.00083534);(132.709143,0.00067816);(134.041243,0.00075872);(134.600518,0.00061098);(136.015386,0.03728229);(137.207462,0.00082342);(138.952062,0.00072313);(145.483524,0.00088377);(146.29744,0.00087473);(148.951388,0.0063526);(148.976082,0.00168022);(149.008393,1.0);(149.041371,0.00063023);(149.095993,0.00695232);(149.346318,0.000794);(149.759123,0.00071324);(150.001176,0.00129224);(150.007141,0.08456043);(150.987668,0.0636231);(151.005249,0.04282638);(151.011734,0.00234241);(151.038538,0.00155231);(152.629259,0.00070897);(152.966939,0.04146382);(153.938506,0.00237411)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.319187,0.00155685);(50.371224,0.00128783);(51.102276,0.00156613);(51.903941,0.0014363);(52.126683,0.00139675);(52.56505,0.00143668);(53.631012,0.00142388);(54.472855,0.00131698);(54.529417,0.00142084);(54.716508,0.00140494);(54.7743,0.00140169);(56.164882,0.00144754);(56.411594,0.00145638);(56.70405,0.00145544);(57.306893,0.00152607);(57.499343,0.00147018);(59.378727,0.00130578);(59.511269,0.00133259);(59.910985,0.00171566);(59.931252,0.00144342);(59.965858,0.05057834);(60.132781,0.00163026);(60.31365,0.00145781);(60.709438,0.00140383);(61.034228,0.00178248);(61.98702,0.00444569);(62.077111,0.0014022);(62.573478,0.00144106);(63.960689,0.00122655);(63.967311,0.001395);(65.445387,0.00134195);(65.664551,0.00157106);(65.892256,0.00146651);(65.957976,0.00142181);(65.972456,0.00127021);(66.073489,0.00150427);(67.672019,0.00157454);(69.381134,0.0017588);(69.549994,0.00133797);(71.150064,0.00134376);(71.42343,0.00147608);(72.500646,0.0013018);(74.504733,0.00162528);(74.521203,0.00160516);(74.977915,0.00182049);(74.989367,1.0);(75.609792,0.00141774);(75.96076,0.00662325);(75.988953,0.03328242);(76.859456,0.00137176);(76.968792,0.00354594);(76.986203,0.00536464);(77.092356,0.00134992);(77.213378,0.00138764);(78.629614,0.0016605);(79.955948,0.11579157);(80.963786,0.02203556);(81.392392,0.00159179);(83.025011,0.00172091);(83.665674,0.00148646);(86.557885,0.00148021);(86.990515,0.00150257);(87.053338,0.00139461);(89.023119,0.00147745);(89.528471,0.00153765);(90.56605,0.00163029);(91.372029,0.00154388);(93.000008,0.50811758);(93.840042,0.00151584);(93.999476,0.00804107);(95.077047,0.0020072);(95.40643,0.00146627);(95.561821,0.00187781);(95.627915,0.00130604);(95.83224,0.00169317);(96.445028,0.00136026);(97.789081,0.00149254);(100.127455,0.00160147);(100.36205,0.00154011);(106.003877,0.00150994);(106.042507,0.00134605);(107.036317,0.00413108);(108.044163,0.48272658);(108.368284,0.00141508);(109.047519,0.00991085);(109.822763,0.00166458);(110.366836,0.00142213);(112.561043,0.00141692);(116.945361,0.00204465);(118.232334,0.00135826);(118.961253,0.00352206);(119.784065,0.00172175);(119.920493,0.00146592);(121.02823,0.00245638);(122.32727,0.00146946);(125.01679,0.00172655);(125.802593,0.00146958);(126.9183,0.00159449);(127.099321,0.00157233);(127.881963,0.00168587);(128.781439,0.00165732);(128.817127,0.00148125);(136.015333,0.03481966);(136.911703,0.00181138);(136.971984,0.04531696);(141.638289,0.00140616);(142.305887,0.00136826);(144.304293,0.00162002);(145.193371,0.00144079);(146.642066,0.00186358);(148.951725,0.0015491);(149.008367,0.86656854);(149.095656,0.00178485);(149.579199,0.00151072);(150.007801,0.07079319);(150.987662,0.13571411);(151.00532,0.02339468);(152.099168,0.00154305);(152.966826,0.11412224);(153.938727,0.00307799)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.208723,0.00000951);(50.365878,0.0000109);(50.690088,0.00000713);(50.83025,0.00000633);(50.972578,0.00004097);(51.095022,0.0000042);(51.452886,0.00000596);(51.475193,0.00002196);(51.476466,0.00057849);(51.557443,0.00085393);(51.824553,0.00000274);(51.901287,0.00000623);(52.237784,0.00000968);(52.361479,0.00001062);(52.530576,0.0000066);(53.244846,0.00000679);(53.591117,0.00000648);(53.879607,0.00000306);(54.100176,0.00000652);(54.425546,0.00000891);(54.582827,0.00000756);(54.596963,0.00000616);(54.67088,0.00001051);(54.770473,0.00001174);(54.810281,0.00000565);(55.078428,0.00000714);(55.805885,0.00000337);(55.839878,0.00000738);(55.934592,0.00000399);(55.957443,0.00001239);(56.018947,0.00000833);(56.026736,0.00000596);(56.049726,0.00014363);(56.799912,0.00000694);(56.906502,0.00000614);(56.944981,0.00000395);(56.965017,0.00196232);(57.168276,0.0000063);(57.277552,0.00000545);(57.322023,0.00000576);(57.575586,0.00001121);(57.652336,0.00000455);(57.746547,0.00000655);(57.793706,0.00001064);(57.934938,0.00055075);(58.029128,0.00000426);(58.051699,0.00000755);(58.151598,0.00000762);(58.79854,0.00000875);(58.81871,0.00000584);(58.932802,0.00001029);(58.986343,0.00001325);(58.987972,0.0040833);(59.348574,0.00000611);(59.759866,0.00001072);(59.838136,0.00000865);(60.481469,0.00086717);(60.612855,0.00001221);(60.902974,0.00000768);(61.010845,0.00257824);(61.422139,0.00000485);(61.708682,0.00000912);(61.818415,0.00000964);(61.994844,0.00000323);(62.01872,0.00003693);(62.197584,0.00001321);(62.851568,0.00000776);(62.981822,0.00007431);(62.990063,0.00074761);(63.006807,0.00000389);(63.745385,0.00000896);(63.997797,0.00059085);(64.574328,0.00001113);(65.308186,0.00000924);(65.522094,0.0000125);(65.681124,0.00000329);(66.190165,0.00000579);(66.473124,0.00001078);(67.054315,0.00004975);(67.331414,0.00001074);(67.723176,0.0000123);(67.990987,0.00006106);(67.992981,0.01075441);(68.941739,0.00000454);(68.982822,0.00003728);(69.262788,0.00000949);(69.486505,0.00179557);(69.560521,0.00000887);(69.705268,0.00001208);(70.036209,0.00000737);(70.065173,0.00053371);(70.980413,0.00002484);(71.726384,0.00000841);(73.046825,0.00310158);(73.304324,0.0000068);(73.956096,0.00064591);(74.046358,0.00004384);(74.050292,0.00000823);(74.096327,0.00007267);(74.188216,0.00001038);(74.488907,0.00000946);(74.930899,0.00326159);(74.975339,0.00031111);(74.995657,0.00001134);(75.000886,0.00053363);(75.026093,0.00001042);(75.600663,0.00001091);(75.945284,0.00002355);(76.494556,0.00000869);(76.969018,0.00000997);(76.998179,0.02377266);(77.028648,0.00000488);(77.421628,0.00001158);(77.429362,0.00000725);(77.471763,0.00000702);(77.964145,0.00000393);(77.987866,0.00008166);(78.01329,0.00103901);(78.491825,0.00116043);(78.493953,0.00001051);(79.0212,0.00608943);(79.054174,0.00000954);(79.501103,0.00006008);(79.736865,0.00000309);(80.024546,0.00000833);(80.619304,0.0000072);(80.910268,0.00000648);(81.016971,0.00016369);(81.069827,0.00016804);(81.479039,0.00000435);(81.60355,0.00000826);(82.467243,0.00055234);(82.97108,0.00091181);(84.006074,0.00125466);(84.080774,0.00002916);(85.130824,0.00001042);(85.440864,0.00001176);(85.76715,0.00000482);(86.003545,0.0315168);(86.129059,0.00000636);(86.207529,0.00000662);(86.75061,0.00001056);(87.005556,0.00008415);(87.497022,0.00024517);(87.549074,0.00001324);(87.733392,0.000006);(87.806737,0.00000641);(88.075706,0.00098654);(88.506218,0.00012096);(88.686989,0.00000893);(88.791595,0.00001048);(89.048717,0.00000625);(89.0597,0.00233208);(89.085658,0.00000457);(89.100755,0.00000814);(89.475454,0.00001313);(89.978831,0.00384911);(90.06312,0.00002799);(90.203593,0.0000065);(90.482795,0.02139186);(90.602767,0.00000441);(90.947685,0.00002359);(91.057398,0.00744695);(91.062107,0.000014);(91.076784,0.0000097);(91.472459,0.00001817);(91.624976,0.00000367);(91.956927,0.00000595);(91.966569,0.00033121);(91.976266,0.00149404);(92.056967,0.00025104);(92.060615,0.00013809);(93.01144,0.001736);(93.03662,0.00004389);(93.054158,0.00004332);(93.06979,0.00017388);(93.955898,0.00008888);(94.065205,0.00000755);(95.008854,0.00473303);(95.018258,0.0000066);(95.085495,0.00016899);(97.51153,0.00012227);(97.989019,0.00003847);(97.994626,0.07489004);(98.689475,0.00000658);(98.984262,0.00385214);(99.011227,0.00003832);(99.48822,0.1511164);(100.490265,0.0001882);(100.981603,0.00090726);(102.016676,0.00011352);(102.055015,0.00003084);(102.515271,0.00000773);(102.952565,0.00005447);(103.141094,0.00000545);(103.211682,0.00000722);(103.501146,0.00000489);(104.052896,0.00023042);(104.671464,0.00000602);(104.963427,0.00001903);(105.073076,0.0000385);(105.602807,0.00001061);(105.992355,0.00010153);(106.018722,0.00001107);(106.086436,0.00011738);(106.496336,0.00715715);(106.508065,0.00011382);(106.694501,0.00013519);(106.696815,0.00009837);(106.976067,0.00001071);(106.981472,0.0000158);(106.993228,0.00122699);(106.999942,0.78352824);(107.085291,0.00025053);(107.30326,0.00008009);(107.306554,0.00011551);(107.501964,0.00028698);(107.971693,0.00006207);(107.989487,0.00487442);(108.001751,0.00156809);(108.016146,0.00040332);(108.181403,0.00001526);(108.184916,0.00002302);(108.486443,0.00022517);(108.493315,0.31177454);(108.805633,0.00002061);(108.995851,0.00017248);(109.015792,0.00000733);(109.101212,0.00014335);(109.495471,0.00117129);(109.977169,0.00001093);(110.059994,0.00037677);(110.083842,0.00005242);(110.09967,0.00001266);(110.485496,0.00001337);(110.667647,0.00001032);(110.792762,0.00001084);(110.996166,0.00150426);(111.439211,0.00000684);(112.349878,0.00000965);(112.381881,0.00000727);(112.999761,0.00013033);(114.007891,0.03937251);(114.091422,0.00047704);(114.487642,0.00000944);(114.49326,0.00001885);(114.509468,0.00034662);(114.997423,0.00012225);(115.024162,0.00002066);(115.501806,0.0168356);(115.513339,0.0000073);(115.660044,0.00015701);(115.664258,0.00012298);(115.987841,0.00001169);(115.99797,0.00032888);(116.005038,1.0);(116.022866,0.00001947);(116.34717,0.00014808);(116.348858,0.00009955);(116.351699,0.00013303);(116.50741,0.00101131);(116.968069,0.00002659);(116.994373,0.00011816);(117.006993,0.00399951);(117.10511,0.00000626);(117.498525,0.02225022);(117.975698,0.0000409);(118.500629,0.00000821);(118.507914,0.00753384);(118.947546,0.0001728);(119.009299,0.0000665);(119.085365,0.00008221);(119.981627,0.0003146);(120.001556,0.00241488);(120.006778,0.00001718);(120.683102,0.00000341);(120.980837,0.00014974);(121.06476,0.0000065);(121.101055,0.00001268);(121.50096,0.00001113);(121.977808,0.00003348);(122.00545,0.00016007);(122.509012,0.00042222);(122.54623,0.00000431);(122.940793,0.00029798);(123.012989,0.05617967);(123.116674,0.00004712);(123.492999,0.0000209);(123.514581,0.00056765);(124.015168,0.00008411);(124.506718,0.00084207);(125.010456,0.01975938);(125.886771,0.00000625);(126.012753,0.00002692);(126.638405,0.00001285);(127.009327,0.00002233);(127.01554,0.00006015);(127.513172,0.00700943);(128.005257,0.00005217);(128.014754,0.00005575);(128.023488,0.00016639);(128.509218,0.00001407);(128.986634,0.00036945);(129.012923,0.00012913);(129.489861,0.01281557);(129.98625,0.00007478);(130.020689,0.00120017);(130.506268,0.00007648);(132.018337,0.00045743);(132.101867,0.00359669);(133.031729,0.00011172);(133.100664,0.00002287);(133.105388,0.00012716);(133.589149,0.00000681);(134.017411,0.00001348);(134.023402,0.00017291);(134.033625,0.00001359);(134.06019,0.00004982);(134.521106,0.00027563);(134.978716,0.001506);(135.516214,0.00000748);(136.021089,0.0000599);(136.03724,0.0000807);(136.957431,0.00001449);(137.001651,0.02251509);(137.028899,0.00009964);(137.918485,0.00001656);(137.92802,0.00060172);(138.495098,0.0106577);(138.926174,0.00001783);(138.935957,0.00019574);(138.951086,0.00001075);(141.528887,0.00038774);(142.128658,0.00000692);(143.028629,0.0001157);(143.939639,0.00007973);(145.28983,0.00000761);(145.503157,0.00023328);(145.911662,0.00000738);(145.93798,0.00003087);(146.006841,0.00963767);(148.081917,0.00001463);(149.096091,0.00001507);(149.132247,0.00001289);(150.01359,0.00016626);(150.026299,0.00001091);(150.091361,0.0002545);(150.102637,0.00036648);(150.112473,0.00960135);(150.127279,0.00025118);(150.951197,0.00003205);(151.009729,0.00000526);(151.060716,0.01256795);(151.084879,0.00003795);(151.095886,0.00001345);(151.110461,0.00001828);(151.116464,0.00043894);(151.122907,0.00004944);(151.969996,0.00059258);(152.059299,0.00017014);(152.064584,0.00019031);(152.070635,0.00026658);(152.106912,0.00118362);(152.118277,0.00012723);(152.142947,0.0000196);(152.944553,0.00004637);(152.951687,0.00023928);(152.989163,0.00091551);(153.006772,0.00001182);(153.014677,0.00005063);(153.057148,0.00042878);(153.102238,0.00318208);(153.10913,0.0000284);(153.13869,0.00004055);(153.959366,0.00270112);(153.966428,0.00013099);(154.906387,0.00000813);(154.957211,0.00055834);(155.954624,0.00071777)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.504923,0.00001119);(50.722796,0.00001286);(50.851367,0.00001694);(50.899368,0.00001183);(50.972514,0.0001271);(51.386913,0.00001409);(51.476405,0.0009215);(51.557308,0.00050146);(52.117461,0.00001539);(52.299806,0.00001414);(52.342851,0.00001292);(52.556455,0.00001414);(52.867342,0.00001097);(52.922521,0.00002104);(53.337125,0.00001175);(53.50627,0.00001464);(54.045713,0.00001305);(54.708686,0.00001419);(55.014937,0.0000134);(55.268611,0.00001258);(55.65045,0.00001422);(55.715855,0.00001879);(55.761479,0.00001155);(55.934508,0.0000106);(55.94342,0.00001201);(55.947879,0.00001389);(56.049663,0.00028729);(56.673218,0.00001204);(56.865002,0.00001162);(56.965001,0.01028656);(56.989766,0.00001348);(57.026955,0.00001091);(57.934986,0.00198781);(57.936415,0.00001194);(58.236878,0.00001267);(58.276925,0.00001789);(58.787956,0.00001298);(58.932765,0.00033488);(58.98794,0.00552316);(59.288761,0.00001445);(59.872074,0.0000124);(59.930312,0.00023429);(59.94038,0.00002502);(59.977601,0.00011306);(60.481338,0.00238006);(60.804374,0.00001376);(60.934894,0.00001741);(61.0108,0.00535935);(61.135008,0.00001346);(62.018588,0.00009747);(62.510293,0.00001344);(62.981868,0.00025932);(62.990036,0.0024253);(63.006387,0.00001685);(63.309415,0.00001135);(63.997812,0.0027266);(64.137985,0.00001433);(64.936028,0.00001517);(64.970825,0.00001466);(64.985825,0.00001257);(65.09059,0.00001064);(65.374269,0.00001608);(65.875579,0.00000984);(66.227124,0.00001489);(66.578029,0.00001259);(66.696021,0.00001533);(67.054243,0.00013814);(67.307977,0.00001378);(67.364621,0.00001238);(67.489144,0.00008503);(67.992931,0.0146073);(68.660402,0.0000125);(68.982605,0.00032451);(69.054646,0.00001342);(69.069839,0.0000184);(69.48646,0.00605459);(70.063003,0.0000143);(70.065139,0.00264265);(70.980114,0.00003403);(71.218463,0.00000993);(71.336969,0.00001256);(71.495006,0.00001705);(71.564064,0.00001711);(71.816814,0.00001374);(72.937228,0.00001489);(73.046769,0.00639984);(73.524089,0.00001109);(73.530848,0.00001332);(73.953847,0.00001315);(73.956085,0.00125335);(74.046364,0.00011752);(74.049807,0.00001776);(74.096276,0.00002144);(74.930835,0.00576695);(74.975297,0.00235749);(75.00086,0.00055638);(75.025966,0.00005047);(75.945294,0.00003661);(76.11943,0.0000119);(76.49426,0.0001256);(76.998177,0.07619519);(77.03149,0.00001527);(77.501156,0.00001919);(77.730292,0.00001149);(77.781845,0.000013);(77.979805,0.00001453);(77.987792,0.00063141);(78.000339,0.00010368);(78.013349,0.00195368);(78.489422,0.00008798);(78.491764,0.00634404);(79.021133,0.01413294);(79.023922,0.00004697);(79.054137,0.00003817);(79.501033,0.00005225);(79.666444,0.00001601);(80.009131,0.00003221);(80.049308,0.0000413);(80.99468,0.00001272);(81.016757,0.00013316);(81.069794,0.00032743);(81.492416,0.00001088);(81.963262,0.00001859);(82.467173,0.00126053);(82.970987,0.00232767);(84.005989,0.00397258);(84.080654,0.00016112);(84.465373,0.00001689);(84.669656,0.00001391);(85.047884,0.00001072);(85.499697,0.00021063);(85.998588,0.00004569);(86.003469,0.20834966);(86.096343,0.00001433);(86.121488,0.00001507);(86.505877,0.00011442);(86.957111,0.00001413);(86.993221,0.0000449);(87.005613,0.00147785);(87.02633,0.00001313);(87.497125,0.00184099);(88.075601,0.00328942);(88.506242,0.00041584);(88.723454,0.00001226);(89.059695,0.00155891);(89.078888,0.00002665);(89.978744,0.00422381);(90.482767,0.03389442);(90.595722,0.00001304);(90.634678,0.00001829);(90.947404,0.00013046);(91.05731,0.01871439);(91.472644,0.00013005);(91.966619,0.00066427);(91.976299,0.00439735);(92.056833,0.00072583);(92.0604,0.00029428);(92.985651,0.00003363);(93.011325,0.01238835);(93.036597,0.00020785);(93.054337,0.00007564);(93.069915,0.00028369);(93.513072,0.00001788);(93.945818,0.0000174);(93.955799,0.00038842);(94.065288,0.00004049);(94.953625,0.00001879);(95.008799,0.03508992);(95.085247,0.00020388);(95.72542,0.00001312);(95.951119,0.00002409);(96.010802,0.0000196);(96.140999,0.00001473);(97.511577,0.00152342);(97.994537,0.05018069);(98.674821,0.00001925);(98.984319,0.00872468);(98.996078,0.00002427);(99.01101,0.00004974);(99.215234,0.0000253);(99.473923,0.00001356);(99.48226,0.00028237);(99.488113,0.38891802);(99.762439,0.00003458);(99.990129,0.00002341);(100.018865,0.00022454);(100.4778,0.00007421);(100.490303,0.00061373);(100.504446,0.00004778);(100.981671,0.00330036);(102.016539,0.00163684);(102.952358,0.00024148);(104.014179,0.00004716);(104.052746,0.00014847);(104.963047,0.00004405);(105.029274,0.0000167);(105.073195,0.00026071);(105.48845,0.00001973);(105.992159,0.00022188);(106.086327,0.00034271);(106.496181,0.01968571);(106.516939,0.0000195);(106.694925,0.00007767);(106.697623,0.00009232);(106.993115,0.00032389);(106.999926,0.63564326);(107.017613,0.00002002);(107.023488,0.00001337);(107.085259,0.00047305);(107.303509,0.00008171);(107.306364,0.00010711);(107.50234,0.00015378);(107.971348,0.00004065);(107.989656,0.01534308);(108.001931,0.0013467);(108.006262,0.0000184);(108.016475,0.00069557);(108.08091,0.0000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LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.149522,0.00001248);(50.308341,0.00000955);(50.857761,0.0000117);(50.894496,0.00001337);(50.97251,0.000335);(51.015256,0.00001298);(51.475264,0.00001399);(51.476441,0.00115694);(51.753938,0.00001015);(51.919096,0.00001279);(52.429598,0.0000138);(52.560693,0.00001292);(52.634069,0.000012);(52.646635,0.00001501);(52.934692,0.0000116);(53.392561,0.00001122);(53.399069,0.00001144);(53.996767,0.00000961);(54.004714,0.00002629);(55.054539,0.00004119);(55.543247,0.00001434);(55.934577,0.00006403);(56.002196,0.00027675);(56.049701,0.00036373);(56.422705,0.00001229);(56.558398,0.00001447);(56.888272,0.00001224);(56.96501,0.05460054);(57.701584,0.00001113);(57.934997,0.00411341);(58.065323,0.00001478);(58.932807,0.00141245);(58.987793,0.00697019);(59.045274,0.00001271);(59.056265,0.00001052);(59.231804,0.00001335);(59.254004,0.00001209);(59.6632,0.00001248);(59.85263,0.00001409);(59.919094,0.00001175);(59.930368,0.00081301);(59.977557,0.00098659);(60.097184,0.0000103);(60.462263,0.00001171);(60.48132,0.00503025);(60.807683,0.00001684);(61.010791,0.00580363);(61.044685,0.00001081);(61.26244,0.00001299);(61.708914,0.00001378);(61.805635,0.00001134);(61.975048,0.00005508);(61.99203,0.00001252);(62.018648,0.00018099);(62.119958,0.00001706);(62.47895,0.00001401);(62.981895,0.00024003);(62.990021,0.01068627);(63.479365,0.00001141);(63.554565,0.00001344);(63.793837,0.00001171);(63.997824,0.01628565);(64.160572,0.00001573);(64.282745,0.00001234);(64.415209,0.00001708);(64.700504,0.00001112);(64.985678,0.00011183);(66.404578,0.00001522);(66.982566,0.00001743);(67.054324,0.0002823);(67.454977,0.00001144);(67.489245,0.00010077);(67.992979,0.03126234);(68.049413,0.00019886);(68.982598,0.00290755);(68.993711,0.00001027);(69.486522,0.01905466);(70.065146,0.0053159);(70.980305,0.00097728);(71.068553,0.00011314);(72.937129,0.00022381);(72.958341,0.00003381);(73.04679,0.00739605);(73.956172,0.00143527);(74.046449,0.00010886);(74.04986,0.00003856);(74.096213,0.00004766);(74.132074,0.00001239);(74.930819,0.00556597);(74.933177,0.00001917);(74.975308,0.01132349);(75.000622,0.00120195);(75.025974,0.00005093);(75.043619,0.00001788);(75.935382,0.00001562);(75.945266,0.00013642);(75.990613,0.00002064);(76.169144,0.00001386);(76.49426,0.00085954);(76.811527,0.00002887);(76.813775,0.00006229);(76.994015,0.00019061);(76.998185,0.42338166);(77.009232,0.00001662);(77.18373,0.00004402);(77.185607,0.00002757);(77.501329,0.00003447);(77.987821,0.00619591);(78.000378,0.00167027);(78.013385,0.00299603);(78.491774,0.04894508);(79.021133,0.05170948);(79.054206,0.00020758);(79.49384,0.0001141);(79.501131,0.0000667);(80.009293,0.00001598);(80.049455,0.0000241);(80.707524,0.00001507);(80.994569,0.0000199);(81.069832,0.00036927);(82.46726,0.00118173);(82.968583,0.00001849);(82.971138,0.00212291);(84.006051,0.02395904);(84.08068,0.00014788);(84.50758,0.00001243);(84.99587,0.00015374);(85.499861,0.00276574);(85.783183,0.00006828);(85.78579,0.00022558);(85.998587,0.00153323);(86.003446,1.0);(86.016215,0.00004561);(86.096051,0.00002124);(86.222075,0.00023957);(86.224883,0.00005277);(86.505838,0.00143805);(86.993211,0.00079242);(87.005544,0.00662362);(87.496995,0.01091711);(87.906895,0.00001581);(88.075572,0.00358621);(88.078823,0.00001386);(88.506258,0.00432721);(88.937119,0.00003569);(88.991165,0.00030482);(89.059838,0.00005178);(89.978767,0.00227628);(89.99941,0.00010575);(90.482819,0.02841158);(90.947373,0.00009614);(91.014031,0.00056192);(91.0543,0.00104908);(91.057306,0.01950869);(91.472702,0.00051459);(91.966724,0.00082985);(91.976402,0.00549246);(92.003396,0.00027797);(92.049116,0.00001772);(92.056817,0.00091416);(92.0605,0.00042939);(92.985768,0.00119773);(93.011319,0.06182075);(93.036643,0.00014656);(93.054242,0.00013831);(93.070063,0.00007066);(93.513214,0.00037713);(93.955902,0.00039695);(94.000962,0.00011828);(94.01307,0.00009429);(94.065394,0.00008042);(94.504608,0.00023931);(95.008785,0.12450644);(95.049123,0.00002558);(95.060603,0.00013192);(95.085228,0.00002844);(95.510956,0.00001579);(95.514596,0.00001371);(95.951127,0.0000214);(96.010924,0.00082179);(96.502535,0.0000197);(97.075751,0.00002121);(97.511548,0.00846417);(97.994471,0.00934526);(98.012914,0.00002371);(98.984372,0.01111458);(99.011243,0.00002069);(99.216813,0.00004397);(99.473872,0.00002464);(99.482274,0.00027725);(99.48811,0.42747774);(99.76348,0.00003116);(100.01899,0.00207645);(100.477912,0.00137649);(100.490309,0.00063443);(100.504479,0.00038691);(100.98171,0.00980987);(102.016577,0.00551174);(102.952378,0.00033771);(104.01415,0.00027833);(104.519084,0.00030803);(105.069561,0.00004551);(105.073254,0.0002125);(105.991909,0.00028929);(106.019197,0.00007842);(106.086711,0.00004937);(106.496026,0.02179526);(106.516623,0.00011713);(106.999915,0.10454684);(107.027273,0.00012329);(107.085202,0.00006646);(107.989689,0.01462364);(108.001903,0.00018924);(108.016582,0.0001509);(108.081081,0.00028928);(108.180846,0.00009369);(108.185276,0.00014733);(108.477403,0.00001205);(108.486394,0.00103598);(108.493245,0.76680034);(108.51136,0.00001339);(108.802902,0.00013538);(108.995516,0.00060186);(109.075859,0.00045419);(109.495388,0.00312399);(109.976954,0.00003058);(109.986869,0.00416804);(110.059787,0.00025321);(110.083687,0.00197835);(110.996164,0.00410847);(113.026614,0.00010486);(114.007795,0.00524435);(114.091423,0.00080921);(114.99753,0.0006514);(115.501238,0.04399535);(115.981783,0.00003145);(116.005159,0.10170135);(116.99466,0.00047681);(117.007632,0.0001229);(117.498694,0.03551085);(118.501075,0.00004849);(118.507818,0.00084307);(118.947682,0.00050735);(119.918473,0.00002505);(119.955091,0.00005461);(120.001358,0.00565955);(120.503703,0.00001654);(120.92557,0.00003653);(121.923159,0.00001849);(122.50912,0.001144);(123.012812,0.00558795);(123.091286,0.00004369);(124.506445,0.0012839);(125.01057,0.00068226);(127.00939,0.00012596);(127.513048,0.00060139);(128.508948,0.00002095);(129.007008,0.00001359);(132.101987,0.00190279);(133.105548,0.00002064);(134.017094,0.00003226);(134.09715,0.00002576);(134.978769,0.00232624);(135.104167,0.00001456);(135.51678,0.00001986);(136.037216,0.00006082);(136.957964,0.0000994);(137.083315,0.00009449);(137.927968,0.00078767);(138.935426,0.00015434);(138.951445,0.00001099);(138.973182,0.00002172);(141.942527,0.00001907);(143.939215,0.00091976);(145.938289,0.00052434);(150.091636,0.00007193);(150.102619,0.0000562);(150.112396,0.000658);(150.127705,0.00009235);(151.060786,0.00036612);(152.0704,0.00003493);(152.106997,0.00045775);(152.989119,0.00250179);(153.040591,0.00002004);(153.102261,0.00124868);(153.959109,0.00071602);(154.957284,0.00002431);(155.95386,0.00003611)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.100456524);(43.05477522,0.1499157756);(51.0234751,0.0392455442);(53.03912516,0.0314381394);(57.07042529,0.1270576026);(67.01838972,0.030267018);(67.05477522,0.1787063599);(69.03403978,0.0909132735);(69.07042529,0.0301272671);(71.04968984,0.1049541203);(81.07042529,0.0638043391);(83.04968984,0.0392269538);(83.08607535,0.1137344233);(85.06533991,0.024937463);(85.10172542,0.0172010037);(93.03403978,0.0617781409);(93.07042529,0.0156746861);(95.04968984,0.1312052932);(99.08098997,0.0679503081);(105.0704253,0.137568146);(107.0496898,0.0338764786);(107.0860754,0.1286427847);(109.0653399,3.199236562);(109.1017254,0.1372501892);(111.08099,0.2458417121);(121.1017254,0.560707934);(123.08099,0.1415834265);(125.09664,0.2454331698);(133.1017254,2.05936362);(135.08099,1.185907083);(151.1122901,90.50599466)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,2.351500954);(43.05477522,5.106982508);(45.07042529,0.1135027172);(51.0234751,0.5205150614);(53.03912516,0.3867393864);(57.07042529,1.920011907);(59.08607535,0.8246127122);(65.03912516,0.3110632838);(67.01838972,0.1564297608);(67.05477522,2.778310759);(69.07042529,1.145172283);(71.04968984,0.110369437);(81.07042529,0.9582374722);(83.04968984,0.1545537901);(83.08607535,0.5909750127);(85.10172542,0.4668185024);(89.03912516,0.1476925443);(93.03403978,0.3335838706);(93.07042529,0.4074629257);(95.04968984,0.1267839143);(105.0704253,1.193576479);(107.0860754,2.069717845);(109.0653399,13.89465831);(109.1017254,1.985124814);(111.08099,2.107851945);(121.1017254,2.413088597);(123.08099,0.4041154415);(125.09664,1.299161604);(133.1017254,2.666361535);(135.08099,2.018501481);(151.1122901,51.03652315)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,6.256101177);(43.05477522,1.857530349);(51.0234751,8.567367997);(53.03912516,4.124614851);(57.07042529,3.757857452);(65.03912516,2.314245767);(67.01838972,0.4674588913);(67.05477522,6.554621159);(69.07042529,1.499889076);(77.03912516,0.3693237743);(81.07042529,2.823049115);(83.04968984,0.4859409997);(83.08607535,1.27952611);(89.03912516,1.995126898);(91.05477522,1.439386691);(93.03403978,0.5431508411);(93.07042529,2.065486489);(105.0704253,13.0586517);(107.0496898,0.4325281806);(107.0860754,2.811738339);(109.0653399,1.050434939);(109.1017254,1.279664769);(111.08099,0.6687346881);(117.0704253,4.66307493);(119.0496898,1.764185455);(121.1017254,6.122962689);(123.08099,0.9890050216);(125.09664,1.323726264);(133.1017254,9.098707828);(135.08099,6.688524053);(151.1122901,3.647383509)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1518814926);(25.00782503,0.0067419444);(41.00273965,0.0735499865);(41.03912516,0.005567551);(43.01838972,0.0131197544);(43.05477522,0.0045230239);(51.0234751,0.0141425135);(55.05477522,0.0222332445);(57.07042529,0.0051601112);(65.03912516,0.0343787804);(67.05477522,0.0214386252);(69.03403978,0.0044063796);(79.05477522,0.0148837125);(81.03403978,0.043321441);(81.07042529,0.0228051316);(83.04968984,0.0589854221);(83.08607535,0.0034737421);(97.06533991,0.0141987921);(99.08098997,0.0069405159);(103.0547752,0.0076371107);(105.0340398,0.0047685866);(105.0704253,0.0162635929);(107.0496898,0.133018962);(107.0860754,0.0420420413);(109.0653399,0.1217915806);(119.0860754,0.1793840124);(121.0653399,0.112145209);(123.08099,0.1927034987);(131.0860754,0.7817198574);(133.0653399,0.2475186916);(149.09664,97.63925469)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.1347095059);(25.00782503,0.0302675187);(41.00273965,0.082112598);(41.03912516,0.046607129);(43.05477522,0.05579019);(49.00782503,0.0500010074);(51.0234751,0.1661991676);(55.05477522,0.3565657129);(57.07042529,0.0707780368);(65.03912516,0.3217695225);(67.05477522,0.0747014019);(69.03403978,0.0435872897);(79.05477522,0.1312728639);(81.03403978,0.0913286452);(81.07042529,0.2867578296);(83.04968984,0.1066129449);(83.08607535,0.0388894992);(91.01838972,0.0483467782);(91.05477522,0.0350602621);(97.06533991,0.1103291507);(103.0547752,0.2090365941);(105.0704253,0.3418801127);(107.0496898,2.813635384);(107.0860754,0.6643715833);(109.0653399,0.4476721754);(119.0860754,0.7076408329);(121.0653399,0.3103390769);(123.08099,1.012425581);(131.0860754,1.812819788);(133.0653399,0.950994291);(149.09664,88.44749753)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.601326242);(41.03912516,0.7778003488);(49.00782503,2.962729088);(51.0234751,1.755028371);(55.05477522,2.035921255);(57.07042529,0.642673935);(65.00273965,0.8604541283);(65.03912516,2.716686768);(67.01838972,0.6172840527);(67.05477522,2.263629359);(79.05477522,1.143654671);(81.03403978,0.8709413441);(81.07042529,1.349890612);(83.04968984,0.997234791);(91.01838972,3.14114095);(91.05477522,1.883664971);(93.03403978,1.442027921);(103.0547752,3.20383832);(105.0340398,0.7775263048);(105.0704253,1.848462083);(107.0496898,8.668695873);(107.0860754,3.130281537);(109.0653399,5.476510225);(115.0547752,1.903443013);(117.0340398,2.801831613);(119.0860754,5.068995813);(121.0653399,0.9312687246);(123.08099,1.666031475);(131.0860754,4.367929493);(133.0653399,14.84862409);(149.09664,18.24447263)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,51.68);(91.05423,100.0);(91.05423,100.0);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(109.06479,81.4);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(111.08044,9.51);(133.10118,9.3);(133.10118,9.3);(133.10118,9.3);(133.10118,9.3);(151.11174,36.58);(151.11174,36.58);(151.11174,36.58);(151.11174,36.58);(151.11174,36.58);(151.11174,36.58);(151.11174,36.58)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,12.14);(43.05423,70.68);(79.05423,51.8);(81.06988,32.07);(91.05423,100.0);(91.05423,100.0);(93.06988,37.56);(93.06988,37.56);(107.04914,34.49);(107.04914,34.49);(107.04914,34.49);(107.04914,34.49);(107.04914,34.49);(107.04914,34.49);(107.04914,34.49);(107.08553,35.01);(107.08553,35.01);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(111.08044,12.16);(123.11683,24.39);(149.09609,80.72);(149.09609,80.72);(151.11174,41.83);(151.11174,41.83);(151.11174,41.83);(151.11174,41.83);(151.11174,41.83);(151.11174,41.83);(151.11174,41.83)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,32.73);(41.03858,22.24);(51.02293,10.6);(65.03858,15.82);(65.03858,15.82);(67.05423,42.07);(67.05423,42.07);(75.02293,28.29);(77.03858,47.48);(79.05423,100.0);(81.06988,26.87);(83.04914,11.25);(83.04914,11.25);(85.06479,17.81);(85.06479,17.81);(91.05423,22.31);(91.05423,22.31);(93.06988,14.4);(93.06988,14.4);(105.06988,33.44);(105.06988,33.44);(107.08553,27.23);(107.08553,27.23);(149.09609,15.48);(149.09609,15.48)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(119.08662,11.61);(145.06589,13.61);(147.08154,14.69);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.02402,15.99);(65.00329,24.43);(65.03967,24.51);(65.03967,24.51);(67.01894,28.09);(79.05532,20.97);(83.05024,16.74);(91.05532,21.25);(91.05532,21.25);(91.05532,21.25);(103.05532,20.14);(105.07097,100.0);(107.05024,58.47);(107.05024,58.47);(107.05024,58.47);(107.05024,58.47);(107.05024,58.47);(107.05024,58.47);(115.05532,22.0);(117.03459,21.81);(121.10227,18.23);(131.05024,13.58);(131.05024,13.58);(131.08662,20.43);(131.08662,20.43);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(133.06589,75.2);(149.09719,75.1);(149.09719,75.1);(149.09719,75.1);(149.09719,75.1);(149.09719,75.1);(149.09719,75.1)

Food Sources

Name	Group
Common oregano	Herbs and Spices	Publications	Show
Common thyme	Herbs and Spices	Publications	Show
Nigella (Nigella sativa)	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food Phytochemical	Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
Thymol	2,5-dihydroxy-p-cymene	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	2-(2-hydroxy-4-methylphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	5-hydroxymethyl-2-(1-methylethyl)phenol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691
Thymol	3-hydroxy-4-(1-methylethyl)benzoic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246
Thymol	2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₃	182.094294311
Thymol	2-(2-hydroxy-4-methylphenyl)propionic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Thymol