PhytoHub: Showing entry for 3-(phenyl)lactic acid

3-(phenyl)lactic acid

Identification

PhytoHub ID

PHUB001984

Name

3-(phenyl)lactic acid

Systematic Name

(R/S)-2-hydroxy-3-(phenyl)propanoic acid

Synonyms

2-hydroxy-3-(phenyl)propionic acid
3-(phenyl)-2-hydroxypropanoic acid
3-(phenyl)-2-hydroxypropionic acid

CAS Number

828-01-3

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

2-hydroxy-3-phenylpropanoic acid

InChI Key

VOXXWSYKYCBWHO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

SMILES

OC(CC1=CC=CC=C1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.80e+00 g/l
LogS (ALOGPS): -1.23
LogP (ALOGPS): 0.84
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 57.53
Refractivity: 43.458800000000004
Polarizability: 16.695303880154512
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.8373742935175534
pKa (strongest acidic): 4.020980916532307
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Phenylpropanoic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenylpropanoic acids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Phenylpropanoic acids
Alternative Parent Names: ["Alpha hydroxy acids and derivatives", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations: ["2-hydroxy monocarboxylic acid"]
Substituent Names: ["3-phenylpropanoic-acid", "Alcohol", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.016);(72.0,0.055);(76.0,0.043);(77.0,0.12);(78.0,0.056);(79.0,0.008);(80.0,0.001);(81.0,0.003);(82.0,0.001);(83.0,0.004);(84.0,0.004);(85.0,0.011);(86.0,0.004);(87.0,0.018);(88.0,0.005);(89.0,0.04);(90.0,0.017);(91.0,0.434);(92.0,0.046);(93.0,0.007);(94.0,0.001);(95.0,0.003);(96.0,0.001);(97.0,0.004);(98.0,0.001);(99.0,0.006);(100.0,0.002);(101.0,0.031);(102.0,0.039);(103.0,0.165);(104.0,0.124);(105.0,0.049);(106.0,0.005);(107.0,0.008);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.002);(112.0,0.001);(113.0,0.005);(114.0,0.001);(115.0,0.042);(116.0,0.018);(117.0,0.052);(118.0,0.017);(119.0,0.042);(120.0,0.01);(121.0,0.04);(122.0,0.006);(123.0,0.003);(124.0,0.001);(125.0,0.001);(126.0,0.008);(127.0,0.002);(128.0,0.002);(129.0,0.008);(130.0,0.003);(131.0,0.177);(132.0,0.029);(133.0,0.194);(134.0,0.029);(135.0,0.047);(136.0,0.006);(137.0,0.006);(138.0,0.001);(139.0,0.001);(140.0,0.003);(141.0,0.001);(142.0,0.001);(143.0,0.003);(144.0,0.002);(145.0,0.015);(146.0,0.005);(150.0,0.019);(151.0,0.007);(152.0,0.001);(153.0,0.001);(154.0,0.001);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.001);(159.0,0.009);(160.0,0.003);(161.0,0.07);(162.0,0.014);(163.0,0.05);(164.0,0.01);(165.0,0.004);(166.0,0.001);(167.0,0.0);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.0);(175.0,0.011);(176.0,0.007);(177.0,0.025);(178.0,0.012);(179.0,0.004);(180.0,0.001);(181.0,0.001);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.017);(191.0,0.019);(192.0,0.026);(193.0,1.0);(194.0,0.228);(195.0,0.074);(196.0,0.01);(197.0,0.001);(198.0,0.001);(199.0,0.001);(200.0,0.0);(201.0,0.001);(202.0,0.001);(203.0,0.002);(204.0,0.01);(205.0,0.11);(206.0,0.022);(207.0,0.01);(208.0,0.002);(209.0,0.002);(210.0,0.001);(211.0,0.001);(212.0,0.001);(213.0,0.0);(214.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.122);(220.0,0.32);(221.0,0.072);(222.0,0.022);(223.0,0.004);(224.0,0.001);(225.0,0.0);(226.0,0.0);(227.0,0.0);(233.0,0.0);(234.0,0.0);(235.0,0.01);(236.0,0.003);(237.0,0.002);(238.0,0.0);(239.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.0);(249.0,0.0);(250.0,0.0);(251.0,0.006);(252.0,0.003);(253.0,0.002);(254.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.0);(266.0,0.0);(267.0,0.113);(268.0,0.042);(269.0,0.017);(270.0,0.004);(271.0,0.001);(272.0,0.0);(273.0,0.0);(274.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.002);(280.0,0.001);(281.0,0.0);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(293.0,0.001);(294.0,0.001);(295.0,0.077);(296.0,0.022);(297.0,0.009);(298.0,0.002);(299.0,0.0);(300.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(317.0,0.0);(318.0,0.0);(592.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.013);(71.0,0.016);(72.0,0.055);(76.0,0.043);(77.0,0.12);(78.0,0.056);(79.0,0.008);(80.0,0.001);(81.0,0.003);(82.0,0.001);(83.0,0.004);(84.0,0.004);(85.0,0.011);(86.0,0.004);(87.0,0.018);(88.0,0.005);(89.0,0.04);(90.0,0.017);(91.0,0.434);(92.0,0.046);(93.0,0.007);(94.0,0.001);(95.0,0.003);(96.0,0.001);(97.0,0.004);(98.0,0.001);(99.0,0.006);(100.0,0.002);(101.0,0.031);(102.0,0.039);(103.0,0.165);(104.0,0.124);(105.0,0.049);(106.0,0.005);(107.0,0.008);(108.0,0.001);(109.0,0.002);(110.0,0.001);(111.0,0.002);(112.0,0.001);(113.0,0.005);(114.0,0.001);(115.0,0.042);(116.0,0.018);(117.0,0.052);(118.0,0.017);(119.0,0.042);(120.0,0.01);(121.0,0.04);(122.0,0.006);(123.0,0.003);(124.0,0.001);(125.0,0.001);(126.0,0.008);(127.0,0.002);(128.0,0.002);(129.0,0.008);(130.0,0.003);(131.0,0.177);(132.0,0.029);(133.0,0.194);(134.0,0.029);(135.0,0.047);(136.0,0.006);(137.0,0.006);(138.0,0.001);(139.0,0.001);(140.0,0.003);(141.0,0.001);(142.0,0.001);(143.0,0.003);(144.0,0.002);(145.0,0.015);(146.0,0.005);(150.0,0.019);(151.0,0.007);(152.0,0.001);(153.0,0.001);(154.0,0.001);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.001);(159.0,0.009);(160.0,0.003);(161.0,0.07);(162.0,0.014);(163.0,0.05);(164.0,0.01);(165.0,0.004);(166.0,0.001);(167.0,0.0);(168.0,0.0);(169.0,0.0);(170.0,0.0);(171.0,0.0);(172.0,0.0);(173.0,0.001);(174.0,0.0);(175.0,0.011);(176.0,0.007);(177.0,0.025);(178.0,0.012);(179.0,0.004);(180.0,0.001);(181.0,0.001);(182.0,0.0);(183.0,0.0);(184.0,0.0);(185.0,0.0);(186.0,0.0);(187.0,0.0);(188.0,0.0);(189.0,0.001);(190.0,0.017);(191.0,0.019);(192.0,0.026);(193.0,1.0);(194.0,0.228);(195.0,0.074);(196.0,0.01);(197.0,0.001);(198.0,0.001);(199.0,0.001);(200.0,0.0);(201.0,0.001);(202.0,0.001);(203.0,0.002);(204.0,0.01);(205.0,0.11);(206.0,0.022);(207.0,0.01);(208.0,0.002);(209.0,0.002);(210.0,0.001);(211.0,0.001);(212.0,0.001);(213.0,0.0);(214.0,0.0);(216.0,0.0);(217.0,0.001);(218.0,0.001);(219.0,0.122);(220.0,0.32);(221.0,0.072);(222.0,0.022);(223.0,0.004);(224.0,0.001);(225.0,0.0);(226.0,0.0);(227.0,0.0);(233.0,0.0);(234.0,0.0);(235.0,0.01);(236.0,0.003);(237.0,0.002);(238.0,0.0);(239.0,0.0);(245.0,0.0);(246.0,0.0);(247.0,0.0);(249.0,0.0);(250.0,0.0);(251.0,0.006);(252.0,0.003);(253.0,0.002);(254.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.0);(266.0,0.0);(267.0,0.113);(268.0,0.042);(269.0,0.017);(270.0,0.004);(271.0,0.001);(272.0,0.0);(273.0,0.0);(274.0,0.0);(277.0,0.0);(278.0,0.0);(279.0,0.002);(280.0,0.001);(281.0,0.0);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(290.0,0.0);(293.0,0.001);(294.0,0.001);(295.0,0.077);(296.0,0.022);(297.0,0.009);(298.0,0.002);(299.0,0.0);(300.0,0.0);(302.0,0.0);(303.0,0.0);(304.0,0.0);(317.0,0.0);(318.0,0.0);(592.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.700701);(86.0,0.2002);(87.0,1.201201);(88.0,0.3003);(89.0,2.602603);(90.0,1.101101);(91.0,31.731732);(92.0,3.403403);(93.0,0.500501);(95.0,0.2002);(97.0,0.2002);(99.0,0.3003);(101.0,2.002002);(102.0,2.502503);(103.0,11.411411);(104.0,8.308308);(105.0,3.103103);(106.0,0.3003);(107.0,0.500501);(109.0,0.1001);(113.0,0.3003);(115.0,2.702703);(116.0,1.001001);(117.0,3.403403);(118.0,1.001001);(119.0,2.602603);(120.0,0.500501);(121.0,2.802803);(122.0,0.3003);(123.0,0.1001);(126.0,0.4004);(127.0,0.1001);(128.0,0.1001);(129.0,0.500501);(130.0,0.1001);(131.0,10.910911);(132.0,1.501502);(133.0,12.612613);(134.0,1.801802);(135.0,3.003003);(136.0,0.3003);(137.0,0.3003);(140.0,0.2002);(143.0,0.2002);(145.0,0.900901);(146.0,0.2002);(147.0,100.0);(148.0,13.113113);(149.0,7.507508);(150.0,0.800801);(151.0,0.3003);(159.0,0.4004);(160.0,0.1001);(161.0,3.903904);(162.0,0.600601);(163.0,2.902903);(164.0,0.4004);(165.0,0.2002);(175.0,0.600601);(176.0,0.3003);(177.0,1.601602);(178.0,0.800801);(179.0,0.2002);(190.0,1.601602);(191.0,1.801802);(192.0,1.901902);(193.0,81.581582);(194.0,11.111111);(195.0,3.203203);(196.0,0.3003);(204.0,0.500501);(205.0,4.304304);(206.0,0.700701);(207.0,0.3003);(219.0,5.105105);(220.0,12.412412);(221.0,2.502503);(222.0,0.700701);(223.0,0.1001);(235.0,0.3003);(251.0,0.3003);(267.0,6.006006);(268.0,1.701702);(269.0,0.600601);(270.0,0.1001);(295.0,3.003003);(296.0,0.700701);(297.0,0.3003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.757685198);(41.00219012,1.004444779);(43.01783932,0.8499255163);(43.98927962,2.126815939);(44.99710422,6.199477738);(46.00492882,1.704870668);(47.01275342,1.095458733);(75.00766752,1.003546266);(78.04639902,1.565382249);(79.05422362,0.7761140574);(90.04639902,3.395161711);(91.05422362,25.85711268);(92.05761766,2.053250592);(92.06204822,4.365719812);(93.06987282,2.715537174);(94.07769742,1.444491847);(101.0385744,1.08640056);(102.046399,1.450751456);(103.0542236,3.560782748);(118.0413131,0.7997333992);(119.0491377,2.046858308);(120.0569623,3.085995591);(121.0647869,3.981984033);(122.0726115,1.368112993);(148.0518764,2.478755146);(149.059701,1.772410811);(166.0624397,1.141178388)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.359819238);(71.03115062,0.9395053707);(72.03897522,0.8102728392);(73.04679982,7.619841693);(74.05462442,0.7572075694);(75.02606472,4.149844477);(75.06244902,0.7356579934);(89.04171392,7.474425495);(90.04639902,1.074258813);(90.04953852,1.406186312);(91.05422362,8.170323512);(91.05736312,1.217784549);(92.06204822,1.257205778);(93.06987282,0.7809860645);(117.036628,1.587118325);(147.0471913,1.042365436);(177.0730123,1.179474551);(179.0886615,0.8039968626);(192.0964861,0.9879610474);(193.1043107,13.77153694);(194.1066248,2.4333294);(195.1037281,0.6788175219);(219.0867151,2.428219233);(220.0914002,0.9763932415);(221.0992248,4.583561622);(222.1016046,0.8629080641);(237.0941389,1.205866216);(238.1019635,2.015119866);(239.1097881,1.228851342);(295.1180135,4.259466514);(296.1199502,1.118359688)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,1.757685198);(41.00219012,1.004444779);(43.01783932,0.8499255163);(43.98927962,2.126815939);(44.99710422,6.199477738);(46.00492882,1.704870668);(47.01275342,1.095458733);(75.00766752,1.003546266);(78.04639902,1.565382249);(79.05422362,0.7761140574);(90.04639902,3.395161711);(91.05422362,25.85711268);(92.05761766,2.053250592);(92.06204822,4.365719812);(93.06987282,2.715537174);(94.07769742,1.444491847);(101.0385744,1.08640056);(102.046399,1.450751456);(103.0542236,3.560782748);(118.0413131,0.7997333992);(119.0491377,2.046858308);(120.0569623,3.085995591);(121.0647869,3.981984033);(122.0726115,1.368112993);(148.0518764,2.478755146);(149.059701,1.772410811);(166.0624397,1.141178388)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.075025699);(59.03115062,1.216387719);(71.03115062,1.549356075);(73.01041552,1.44578646);(73.04679982,10.44796679);(74.04796012,0.8939931961);(74.05462442,1.098473603);(75.02606472,3.29236772);(75.06244902,1.783582961);(78.04639902,1.010368857);(89.04171392,4.112286042);(90.04639902,1.880772904);(90.04953852,1.717828322);(91.05422362,11.42743925);(91.05736312,1.988379421);(92.05761766,0.9074252291);(92.06204822,2.109863756);(93.06987282,1.248937627);(147.0471913,1.261149091);(148.0518764,0.9046834773);(149.059701,2.270504351);(165.0546151,1.289337212);(166.0624397,1.075569466);(177.0730123,2.261189511);(191.0886615,0.955232968);(192.0964861,1.256095687);(193.1043107,4.097246073);(194.1121353,0.9600798527);(220.0914002,1.014478332);(221.0992248,1.555773619);(223.0784897,3.168966251)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.082958314);(44.99710422,1.302473465);(71.03115062,0.8260505257);(73.01041552,1.001333314);(73.04679982,6.696674504);(75.02606472,2.391911096);(78.04639902,0.8290304641);(89.04171392,3.59967018);(90.04639902,2.282892603);(90.04953852,1.792047162);(91.05422362,13.12075357);(91.05736312,1.681118062);(92.05761766,1.041887212);(92.06204822,2.62074878);(93.06987282,2.164936029);(103.0209788,0.875505293);(103.0542236,2.055340503);(117.036628,4.464112256);(119.0491377,2.009746045);(120.0569623,0.8937530086);(121.0647869,11.30292176);(122.0681891,1.031690452);(122.0726115,0.9591444515);(123.0804361,0.9649325854);(147.0471913,1.620292951);(149.059701,2.665475538);(166.0624397,1.112147195);(205.0679264,0.8822133064);(220.0914002,0.9905253449);(221.0992248,1.147926266);(223.0784897,1.507702888)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,4.153529727);(47.01275342,1.133892969);(55.05422362,0.8237868612);(57.01550142,0.7965798644);(57.06987282,1.724661419);(59.03115062,2.827884643);(73.01041552,1.853772256);(75.02606472,7.049545992);(77.04171392,2.148222165);(90.04639902,1.086060893);(91.05422362,7.995642692);(92.06204822,1.21835045);(93.06987282,1.97763264);(115.0937474,1.137242813);(121.0647869,1.022544846);(131.0886615,1.318038767);(148.0518764,0.943581305);(149.059701,3.498335428);(165.0546151,1.742366358);(167.0702643,1.476327763);(177.0730123,3.587395742);(179.0886615,4.365364948);(180.0908978,0.7211525773);(205.0679264,0.920533652);(222.0706651,1.20461313);(223.0784897,4.048370843);(224.0808051,0.7171381886);(224.0863143,0.9424666265);(225.0941389,0.8555725557);(235.1512583,1.169332222);(265.1254373,2.038024345)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(44.99710422,1.075308537);(55.05422362,0.8167794314);(57.06987282,1.38561407);(59.03115062,1.589343562);(73.01041552,1.875794332);(75.02606472,6.445289689);(77.04171392,1.331970403);(90.04639902,1.551023017);(91.05422362,10.41509917);(92.05761766,0.8270377597);(92.06204822,2.280745238);(93.06987282,3.166575077);(103.0209788,3.35082767);(115.0937474,0.8532243919);(119.0491377,1.906571946);(121.0647869,12.43081616);(122.0681891,1.134640636);(122.0726115,0.9983203539);(123.0804361,1.649574337);(131.0158929,1.039465017);(131.0886615,1.536787253);(133.0315421,1.157944314);(149.059701,3.487557213);(159.0835756,1.102293147);(165.0546151,1.530798024);(167.0702643,1.52555388);(205.0679264,1.51397451);(222.0706651,1.072673958);(223.0784897,2.068285238);(224.0863143,0.699389232);(265.1254373,0.6749383167)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.085364973);(57.06987282,1.831988259);(59.03115062,1.063476464);(73.01041552,1.112537663);(75.02606472,4.303760919);(77.04171392,1.305849582);(91.05422362,4.772242193);(93.06987282,0.8025295607);(115.0937474,2.275912931);(131.0886615,5.318550571);(133.1043107,1.938744309);(177.0730123,1.371914717);(179.0886615,1.216428794);(205.0679264,1.192971017);(223.0784897,2.847030663);(235.1512583,7.408398165);(236.1537549,1.564465061);(247.1180135,1.17485844);(263.1461724,3.134645621);(279.0867151,2.02502259);(279.1410865,1.794011414);(281.1023643,7.459007205);(281.1567357,1.228798765);(282.1042326,1.872693163);(283.1180135,1.471099148);(323.1493119,1.455099182);(337.1649611,3.339548697);(338.1670714,0.9919812616);(338.1727857,0.9692977807);(339.1806103,0.9099231167);(379.2119087,1.943555102)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(55.548,9.919);(58.323,23.933);(68.667,27.336);(69.55,21.503);(71.947,45.321);(77.245,13.969);(81.282,10.405);(82.922,39.245);(84.058,100.0);(85.319,19.154);(85.571,9.108);(94.528,18.101);(97.682,15.023);(103.359,39.569);(108.153,16.643);(121.778,17.048);(123.418,10.485);(124.553,42.729);(126.067,7.731);(126.698,51.478);(138.683,13.806);(149.029,9.756);(152.183,16.561);(166.692,15.023);(167.576,25.716)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(56.557,12.215);(60.216,20.364);(67.784,34.925);(69.298,31.664);(77.498,17.323);(77.876,11.238);(79.39,22.972);(79.642,16.779);(83.427,39.922);(84.184,92.509);(84.562,48.614);(93.771,52.524);(95.79,25.905);(103.233,52.524);(122.913,10.15);(124.427,47.962);(124.932,100.0);(125.689,60.457);(149.029,13.629);(151.805,21.125);(164.295,32.316);(165.052,19.496)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(56.053,63.449);(65.009,78.733);(65.514,43.515);(68.163,58.574);(68.667,33.766);(70.433,59.243);(76.11,53.04);(80.778,24.241);(82.165,100.0);(84.058,76.076);(84.688,23.796);(93.519,37.087);(97.43,48.829);(124.427,41.077);(125.058,59.243);(154.833,12.723);(164.169,25.569);(222.842,17.153)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.8,0.002002002);(59.1,0.009009009);(72.9,0.001001001);(96.8,0.002002002);(100.8,0.001001001);(103.3,0.004004004);(104.7,0.001001001);(111.2,0.005005005);(119.2,0.004004004);(147.2,0.0710710711);(148.9,0.002002002);(165.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(34.7,0.005005005);(59.0,0.034034034);(67.0,0.006006006);(73.0,0.1541541542);(73.9,0.02002002);(74.3,0.003003003);(91.2,0.042042042);(93.1,0.005005005);(100.9,0.007007007);(102.9,0.4184184184);(111.2,0.014014014);(119.1,0.2852852853);(120.9,0.006006006);(147.1,1.0);(149.1,0.0560560561);(150.1,0.023023023);(165.2,0.3273273273)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.0,0.0510510511);(59.3,0.1121121121);(66.9,0.048048048);(72.9,0.6886886887);(73.9,0.1271271271);(74.7,0.0570570571);(77.4,0.039039039);(91.2,0.1391391391);(92.8,0.012012012);(96.8,0.012012012);(101.2,0.2412412412);(103.1,0.8608608609);(116.9,0.1091091091);(119.0,1.0);(133.1,0.021021021);(135.4,0.024024024);(147.1,0.2692692693);(148.8,0.1781781782);(150.4,0.1301301301);(165.2,0.027027027)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.0,0.1011011011);(67.2,0.0820820821);(72.9,0.5045045045);(73.4,0.1651651652);(74.8,0.3213213213);(77.2,0.1651651652);(90.8,0.1471471471);(101.0,1.0);(103.3,0.2022022022);(117.2,0.4034034034);(119.1,0.4954954955)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(45.4,0.0860860861);(59.2,0.1031031031);(64.7,0.034034034);(73.2,0.2582582583);(74.1,0.0690690691);(75.2,0.6206206206);(101.2,1.0);(117.0,0.3793793794);(119.4,0.2242242242)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.8,0.186602);(59.1,0.858369);(72.9,0.149282);(96.8,0.186602);(100.8,0.093301);(103.3,0.354544);(104.7,0.074641);(111.2,0.541146);(119.2,0.410524);(147.2,7.090875);(148.9,0.223922);(165.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.7,0.549073);(59.0,3.431709);(67.0,0.617708);(73.0,15.374056);(73.9,1.990391);(74.3,0.343171);(91.2,4.186685);(93.1,0.549073);(100.9,0.686342);(102.9,41.86685);(111.2,1.372684);(119.1,28.551819);(120.9,0.617708);(147.1,100.0);(149.1,5.628003);(150.1,2.333562);(165.2,32.738504)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.0,5.135952);(59.3,11.178248);(66.9,4.833837);(72.9,68.882175);(73.9,12.688822);(74.7,5.740181);(77.4,3.927492);(91.2,13.897281);(92.8,1.208459);(96.8,1.208459);(101.2,24.169184);(103.1,86.102719);(116.9,10.876133);(119.0,100.0);(133.1,2.114804);(135.4,2.416918);(147.1,26.888218);(148.8,17.824773);(150.4,12.990937);(165.2,2.719033)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.0,10.091743);(67.2,8.256881);(72.9,50.458716);(73.4,16.513761);(74.8,32.110092);(77.2,16.513761);(90.8,14.678899);(101.0,100.0);(103.3,20.183486);(117.2,40.366972);(119.1,49.541284)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.4,8.62069);(59.2,10.344828);(64.7,3.448276);(73.2,25.862069);(74.1,6.896552);(75.2,62.068966);(101.2,100.0);(117.0,37.931034);(119.4,22.413793)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(73.2,0.9);(103.2,0.3);(119.2,1.3);(147.1,100.0);(148.1,4.7);(165.2,0.5)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(72.992,0.207);(91.054,0.013);(103.054,0.022);(119.049,0.231);(147.044,1.0);(165.055,0.331)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(72.994,0.163);(74.009,0.012);(77.038,0.218);(91.053,0.012);(101.04,0.127);(103.053,0.714);(103.068,0.021);(117.032,0.066);(119.049,1.0);(121.026,0.021);(147.043,0.486)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(59.2,0.1031031);(64.7,0.03403403);(73.2,0.25825826);(74.1,0.06906907);(75.2,0.62062062);(101.2,1.0);(117.0,0.37937938);(119.4,0.22422422)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(67.2,0.08208208);(72.9,0.5045045);(73.4,0.16516517);(74.8,0.32132132);(77.2,0.16516517);(90.8,0.14714715);(101.0,1.0);(103.3,0.2022022);(117.2,0.4034034);(119.1,0.4954955)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	low	View Spectrum	(59.1,0.00900901);(72.9,0.001001);(96.8,0.002002);(100.8,0.001001);(103.3,0.004004);(104.7,0.001001);(111.2,0.00500501);(119.2,0.004004);(147.2,0.07107107);(148.9,0.002002);(165.1,1.0)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(59.3,0.11211211);(66.9,0.04804805);(72.9,0.68868869);(73.9,0.12712713);(74.7,0.05705706);(77.4,0.03903904);(91.2,0.13913914);(92.8,0.01201201);(96.8,0.01201201);(101.2,0.24124124);(103.1,0.86086086);(116.9,0.10910911);(119.0,1.0);(133.1,0.02102102);(135.4,0.02402402);(147.1,0.26926927);(148.8,0.17817818);(150.4,0.13013013);(165.2,0.02702703)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(59.0,0.03403403);(67.0,0.00600601);(73.0,0.15415415);(73.9,0.02002002);(74.3,0.003003);(91.2,0.04204204);(93.1,0.00500501);(100.9,0.00700701);(102.9,0.41841842);(111.2,0.01401401);(119.1,0.28528529);(120.9,0.00600601);(147.1,1.0);(149.1,0.05605606);(150.1,0.02302302);(165.2,0.32732733)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(59.0,0.034);(73.0,0.154);(73.9,0.02);(91.2,0.042);(102.9,0.419);(111.2,0.014);(119.1,0.286);(147.1,1.0);(149.1,0.056);(150.1,0.023);(165.2,0.327)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(59.3,0.112);(66.9,0.048);(72.9,0.689);(73.9,0.127);(74.7,0.057);(77.4,0.039);(91.2,0.139);(92.8,0.012);(96.8,0.012);(101.2,0.242);(103.1,0.861);(116.9,0.109);(119.0,1.0);(133.1,0.021);(135.4,0.024);(147.1,0.269);(148.8,0.178);(150.4,0.13);(165.2,0.027)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(67.2,0.083);(72.9,0.505);(73.4,0.165);(74.8,0.321);(77.2,0.165);(90.8,0.147);(101.0,1.0);(103.3,0.202);(117.2,0.404);(119.1,0.495)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(59.2,0.103);(64.7,0.034);(73.2,0.259);(74.1,0.069);(75.2,0.621);(101.2,1.0);(117.0,0.379);(119.4,0.224)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.756843,0.00008164);(51.399256,0.00004791);(51.411166,0.00006141);(52.406003,0.00003816);(52.469005,0.00006105);(52.515198,0.00005356);(52.808738,0.00005398);(53.435207,0.0000627);(53.585354,0.00007572);(54.206384,0.00007934);(54.46697,0.0000521);(55.049977,0.00007833);(55.129801,0.00005852);(55.354787,0.00005654);(56.353149,0.00006778);(57.821138,0.00005032);(59.096268,0.00008208);(59.116352,0.00004604);(60.596367,0.00003988);(61.390557,0.00005608);(61.746453,0.00005629);(61.898388,0.00004841);(61.927139,0.00006164);(61.966588,0.00006011);(61.992582,0.00007034);(64.480039,0.00006095);(65.375031,0.00005405);(65.495675,0.00005458);(66.770351,0.00009227);(66.83198,0.00005601);(67.18891,0.00008043);(67.214047,0.00005354);(67.45857,0.00006404);(67.619687,0.00004726);(68.760044,0.00005321);(69.446622,0.00004658);(69.589245,0.00004696);(69.839925,0.00005213);(70.226661,0.00005648);(70.415713,0.00006169);(72.004766,0.00005109);(72.737418,0.00006299);(72.802789,0.00005355);(72.991669,0.19580284);(73.020371,0.00005065);(73.648329,0.00005449);(73.995049,0.00393352);(73.999611,0.00023716);(74.248038,0.00004835);(74.989266,0.0001069);(75.10663,0.00005301);(77.37358,0.00006871);(78.273627,0.0000497);(78.276871,0.00004012);(79.811444,0.00005187);(80.500235,0.0000833);(80.546329,0.00005024);(81.069293,0.00007932);(81.192938,0.0000575);(81.779064,0.00010251);(82.32881,0.00007509);(87.248907,0.00006193);(87.788264,0.00005609);(89.399871,0.00003778);(91.053949,0.01708357);(92.05732,0.00027326);(93.373128,0.00005493);(93.821191,0.00006653);(94.726087,0.00005385);(94.978073,0.00005848);(94.998389,0.00003843);(96.772906,0.00007813);(97.137022,0.00006354);(97.56107,0.00007555);(98.14641,0.00006095);(98.817731,0.00008996);(99.504273,0.00005688);(101.038255,0.00046461);(101.263929,0.00005037);(101.504362,0.00007081);(102.319178,0.00006737);(102.438705,0.00006058);(103.053925,0.06870814);(104.057263,0.00513095);(105.723451,0.00010804);(106.115783,0.00004703);(106.859482,0.00004431);(107.359041,0.00004008);(108.918505,0.00004745);(109.330865,0.00007479);(110.732381,0.00005235);(111.342449,0.00005368);(112.288929,0.0000501);(113.0447,0.00004488);(113.652311,0.00010733);(113.659269,0.00005402);(113.91956,0.00004933);(118.835655,0.00005263);(119.048874,0.20407196);(119.614191,0.00005907);(120.052224,0.01690299);(120.426966,0.00006259);(126.167742,0.00004947);(128.629298,0.00008537);(128.933987,0.00005293);(130.912806,0.0000417);(135.038393,0.00003973);(135.264336,0.00005442);(138.356748,0.00007039);(139.05846,0.00003946);(141.421974,0.00006396);(143.412516,0.0000774);(145.282715,0.00008669);(147.03306,0.0014265);(147.043913,1.0);(147.073552,0.00005256);(148.04728,0.09604269);(149.008379,0.0101902);(149.049209,0.00144887);(150.007495,0.00012779);(150.289801,0.00010291);(151.005388,0.00005297);(158.671682,0.00008798);(162.185177,0.00007075);(162.801251,0.00007558);(163.038878,0.00048988);(165.054619,0.35885709);(166.057914,0.03501545);(166.371688,0.00005188);(167.03399,0.00072026);(167.059405,0.00060485);(167.170993,0.00005251);(167.552076,0.00004173);(168.948566,0.00008637)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.20916,0.00009647);(50.351776,0.00009974);(50.471539,0.00009038);(50.671174,0.00006764);(50.926397,0.00008445);(51.570268,0.00015668);(52.86023,0.00013646);(53.022582,0.00009896);(53.156764,0.00011635);(53.34386,0.00013197);(53.613736,0.00013742);(55.05457,0.00007065);(55.319264,0.00010693);(55.366202,0.00008395);(56.049758,0.00138149);(56.201503,0.00011773);(56.546725,0.00013881);(56.762932,0.00011216);(56.883024,0.00010333);(57.3342,0.00011134);(57.38302,0.00015748);(57.736197,0.00008976);(57.93514,0.00016093);(58.065372,0.00090211);(58.347884,0.0001261);(58.657464,0.0001525);(59.060985,0.0000986);(59.244161,0.00006566);(59.300272,0.00011486);(59.568635,0.00011253);(59.881916,0.00008683);(60.004614,0.00057145);(60.31694,0.00008689);(60.981575,0.00009083);(61.007032,0.00016087);(61.01082,0.01044553);(61.884111,0.00010683);(62.534461,0.00010338);(62.990279,0.00025659);(63.138864,0.00011368);(63.787053,0.00012825);(63.997788,0.00018654);(64.380595,0.00013954);(64.67837,0.00010491);(64.84169,0.00008517);(65.652873,0.00011584);(67.054369,0.0006508);(68.049264,0.00013167);(69.007682,0.00009676);(69.009662,0.00305381);(69.701449,0.0000953);(70.065145,0.00021141);(70.453183,0.00010883);(70.819094,0.00011041);(71.001489,0.00008078);(72.73261,0.000102);(73.528617,0.00014458);(74.023653,0.00066706);(74.060027,0.00060787);(74.453251,0.0000719);(75.945522,0.00015508);(76.944017,0.00009948);(76.998296,0.00012325);(77.027832,0.00011561);(77.907215,0.00011989);(78.013351,0.00045011);(78.207642,0.00013501);(79.021171,0.02311898);(79.054198,0.00367902);(79.425733,0.00013806);(80.049463,0.00066383);(81.069845,0.00686968);(81.359308,0.00013377);(81.990343,0.00116488);(82.065088,0.00434739);(82.491644,0.00028836);(82.494291,0.00725269);(82.994585,0.00010029);(83.492638,0.000122);(83.958073,0.00014008);(84.916155,0.00011857);(85.029353,0.0036922);(85.064824,0.00010208);(86.526551,0.00010838);(87.025162,0.00428934);(87.356634,0.00011974);(88.218307,0.00012994);(88.485228,0.00011332);(89.798329,0.00010772);(90.005708,0.02758321);(90.015343,0.00009609);(90.483175,0.00014264);(90.506376,0.0015569);(90.995684,0.00032861);(91.000918,0.00009504);(91.004451,0.00154008);(91.054162,0.00673524);(91.499252,0.01497873);(91.872298,0.00011669);(91.999908,0.00043673);(92.444106,0.00014921);(92.498017,0.00041782);(93.069881,0.00791116);(93.877615,0.00011597);(94.061767,0.00010853);(94.065118,0.00162395);(94.167645,0.00012271);(95.049071,0.00047193);(95.060261,0.0005686);(95.08547,0.00392346);(96.044304,0.00058219);(96.080538,0.00010737);(96.764797,0.00012429);(97.0648,0.00018913);(97.075923,0.00052405);(97.700101,0.00008928);(97.99447,0.00068196);(98.333686,0.00011368);(98.915264,0.00008701);(98.975315,0.00219464);(99.011062,0.16415977);(99.145493,0.00012755);(99.488096,0.00154248);(99.511432,0.0208358);(100.000854,0.00046927);(100.009577,0.01644748);(100.501245,0.00018989);(100.504647,0.0272794);(101.005258,0.00201032);(101.503123,0.00218945);(102.054936,0.00012302);(103.054142,0.00798294);(103.92895,0.00013057);(105.018052,0.00009532);(105.069789,0.01455831);(106.01892,0.00277907);(106.065131,0.00024291);(106.073188,0.0001348);(106.477713,0.00010276);(106.999794,0.01850767);(107.048981,0.00979223);(107.085389,0.00411225);(107.245066,0.00015362);(107.501629,0.00009095);(107.950851,0.00013005);(108.016324,0.89180276);(108.044229,0.02257388);(108.080699,0.00226905);(108.493312,0.00574539);(108.516684,0.12350769);(109.014807,0.10169425);(109.018271,0.00491095);(109.064734,0.00401512);(109.101067,0.00217831);(109.490844,0.0001307);(109.509851,0.00080003);(110.096296,0.0032531);(111.04306,0.00017352);(111.080188,0.00009764);(111.642214,0.0001058);(112.075507,0.00010831);(113.094654,0.00073194);(113.485254,0.00023345);(113.63266,0.00016264);(113.989265,0.01005985);(114.4903,0.00024988);(115.024164,0.02465409);(115.524806,0.00222797);(116.000703,0.00019188);(116.005134,0.03956793);(116.02257,0.00117733);(116.506601,0.0004956);(116.985482,0.00014307);(117.002968,0.00165493);(117.021607,0.01851087);(117.025943,0.00018386);(117.069736,0.00011793);(117.49826,0.00008361);(117.5222,0.00099242);(118.020142,0.00152637);(118.086156,0.01340308);(119.048936,0.00014195);(119.073259,0.00012568);(119.085371,0.00318764);(119.089793,0.00010754);(119.524372,0.00053312);(120.080696,0.3920024);(120.56507,0.0001174);(120.997207,0.00460115);(121.02727,0.00011028);(121.064659,0.00268763);(121.078287,0.00037978);(121.083942,0.03526308);(121.101021,0.00281909);(121.500955,0.23714425);(122.001415,0.0371409);(122.059842,0.00027569);(122.096299,0.00964371);(122.499252,0.03269316);(122.940816,0.00142851);(122.994459,0.00117749);(123.013205,0.00013876);(123.043982,0.00277092);(123.080298,0.00057222);(123.091679,0.0007588);(123.116835,0.00053399);(124.075465,0.00058213);(124.08681,0.0019901);(124.936264,0.00071637);(125.010521,0.00272909);(126.054813,0.00459333);(128.986693,0.00038968);(129.012705,0.27763877);(129.513274,0.04511056);(129.867836,0.00012212);(130.002451,0.00894007);(130.010968,0.03801688);(130.506277,1.0);(131.00676,0.16938393);(131.014588,0.00026456);(131.048997,0.01461409);(131.085302,0.00012604);(131.504508,0.14309829);(132.044153,0.00166916);(132.052291,0.00011381);(133.088341,0.00011653);(133.100715,0.00012788);(133.502908,0.000131);(135.054237,0.0001391);(135.930691,0.00012996);(136.075503,0.00088363);(137.011538,0.00169474);(137.095855,0.00042217);(137.514189,0.02033592);(137.927884,0.00115037);(137.954371,0.00090968);(138.017992,0.85790351);(138.518618,0.15154053);(138.935828,0.00015859);(139.016188,0.11721291);(139.511719,0.00103016);(140.106625,0.00016303);(140.346267,0.00011422);(142.014326,0.000787);(143.735242,0.0001117);(144.001059,0.00011943);(144.997311,0.00356134);(145.025866,0.01419792);(145.526561,0.00131259);(145.650042,0.00014369);(146.006614,0.00009435);(146.024131,0.0001149);(147.080735,0.00016917);(148.039266,0.0022006);(148.075471,0.00094958);(148.086903,0.00012487);(148.111907,0.0083069);(149.059563,0.00574905);(149.095715,0.00050599);(149.115633,0.00024169);(149.184903,0.00016936);(149.525944,0.00061923);(150.054824,0.00842141);(150.091278,0.00572658);(150.102424,0.00165008);(151.085748,0.00011417);(152.951413,0.01872972);(153.959128,0.02196988);(154.049679,0.00016258);(154.946886,0.00499515);(154.966961,0.00262893);(155.954486,0.00143378);(156.963013,0.0001308);(157.471351,0.00010258);(157.951324,0.00011744);(160.827376,0.0001061);(160.941745,0.00069611);(162.940384,0.00011933);(163.094809,0.00014024);(165.090858,0.00350052);(165.102152,0.01645863);(165.110343,0.01222459);(165.138497,0.00064892);(165.146254,0.00019046);(166.049839,0.00562077);(166.072486,0.00845845);(166.086242,0.03268636);(166.097277,0.00058512);(166.107253,0.03497177);(166.122567,0.35641327);(166.158833,0.0024733);(167.07001,0.00322215);(167.081334,0.00397303);(167.089429,0.00136717);(167.106734,0.00106122);(167.117904,0.0095337);(167.12612,0.03851828);(167.154148,0.03298774);(168.065399,0.01355747);(168.076416,0.00032436);(168.084213,0.00031697);(168.101772,0.02037209);(168.113029,0.01210271);(168.13011,0.00122802);(168.13808,0.02672222);(168.157432,0.00217457);(168.174583,0.00098428);(168.935152,0.00010091);(169.075896,0.03852763);(169.096814,0.00011384);(169.122418,0.00012167);(169.13342,0.00541209);(169.140906,0.00042177);(170.445649,0.00010396);(170.545407,0.00011375);(170.962286,0.00312279);(171.151931,0.00015852)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.087331,0.0000911);(50.132861,0.0001318);(50.307921,0.00012425);(50.325135,0.00006074);(50.500003,0.00006373);(51.409236,0.0001342);(52.233861,0.00007842);(52.80849,0.00007695);(53.636878,0.00006514);(53.706949,0.00014878);(54.434679,0.00006705);(54.458992,0.00011336);(54.634709,0.00007539);(54.744354,0.00007083);(56.04974,0.00141831);(56.658105,0.00006296);(56.878868,0.00006476);(57.103881,0.00006282);(57.278853,0.0000797);(57.297019,0.0000925);(57.935048,0.00095697);(58.065339,0.00095447);(59.79813,0.00005094);(59.984789,0.000085);(59.997741,0.00006264);(60.004635,0.00121599);(60.129526,0.00009553);(60.464793,0.00007106);(60.539958,0.00006916);(61.010835,0.007693);(61.123451,0.00012491);(61.309721,0.00011937);(62.99007,0.00019223);(63.0953,0.00007011);(63.741707,0.00009053);(63.920907,0.00011157);(63.997923,0.00043616);(64.757922,0.0000721);(64.803479,0.00006559);(64.953885,0.00011077);(65.479653,0.00009818);(65.512018,0.00006803);(65.720637,0.00006952);(65.877354,0.00008017);(65.972181,0.00009219);(66.011585,0.00009799);(66.196683,0.00007813);(67.054356,0.00128516);(67.091912,0.00009879);(67.336173,0.00009734);(67.94483,0.00010969);(68.049557,0.0003339);(69.009733,0.00510959);(69.536066,0.00008887);(70.008512,0.00007041);(70.065178,0.00053604);(72.419754,0.00006279);(73.748462,0.00012456);(74.060031,0.00037061);(74.289024,0.00013807);(74.911667,0.00012908);(75.035031,0.0000767);(75.158789,0.00007793);(75.383266,0.00007643);(75.945561,0.00007524);(76.086911,0.00011074);(76.822367,0.00009967);(76.998396,0.00018887);(77.227081,0.00008615);(77.920515,0.00007275);(78.013484,0.0002364);(78.605721,0.00013385);(78.741976,0.00008656);(78.794617,0.00010925);(79.021158,0.01461734);(79.054179,0.00585509);(79.105037,0.00015045);(80.049417,0.00113291);(80.69853,0.00011007);(81.069852,0.00553664);(81.833708,0.00009744);(81.937877,0.00009512);(81.949543,0.00008949);(81.990396,0.00101045);(82.065085,0.00258168);(82.213261,0.00014341);(82.491091,0.00006328);(82.494273,0.00566629);(82.994511,0.00008282);(83.049123,0.00006199);(83.226537,0.00010049);(85.029305,0.00048168);(86.00349,0.00051388);(86.333641,0.00011271);(86.533505,0.00013677);(87.025095,0.00125698);(88.358393,0.00008092);(88.545644,0.00008827);(88.858351,0.00015294);(89.816203,0.00007457);(89.855157,0.0000922);(90.005729,0.01571095);(90.105734,0.00010563);(90.50636,0.00093717);(90.995457,0.00109116);(91.004155,0.00017102);(91.054149,0.00640798);(91.499283,0.01679262);(91.999886,0.00091063);(92.057568,0.00008742);(92.356862,0.00006557);(92.497948,0.00037801);(92.690931,0.00012073);(92.993127,0.00007472);(93.05699,0.00009045);(93.069829,0.00693519);(93.332899,0.00008402);(93.955828,0.00010528);(94.065054,0.00284522);(95.049051,0.00083244);(95.060315,0.00053875);(95.085471,0.00355757);(96.044259,0.00073749);(96.08088,0.00036659);(96.361959,0.00009335);(96.72686,0.00007184);(97.075968,0.00043538);(98.060292,0.00011571);(98.975309,0.00147373);(99.01108,0.18383459);(99.488186,0.00219805);(99.51137,0.02159785);(100.000765,0.00524091);(100.009602,0.01908953);(100.01305,0.0004567);(100.50465,0.08345545);(100.665368,0.0000721);(100.999282,0.00010851);(101.005058,0.01024815);(101.503066,0.00947031);(101.506685,0.00012893);(101.724687,0.00011436);(102.358304,0.00015083);(103.054105,0.01054867);(105.069806,0.01226744);(106.018925,0.00383507);(106.065079,0.000721);(106.073297,0.00016451);(106.999846,0.00670643);(107.00622,0.00011669);(107.049086,0.00648442);(107.060556,0.0001156);(107.072896,0.00021741);(107.085394,0.0021046);(107.512474,0.00088623);(108.009458,0.00054111);(108.016331,1.0);(108.044202,0.01127834);(108.080605,0.00245673);(108.493316,0.01016388);(108.511968,0.00032037);(108.516748,0.13610982);(109.014782,0.11116028);(109.018455,0.00565259);(109.064703,0.00124684);(109.070174,0.00012611);(109.100923,0.00011161);(109.491194,0.00028015);(109.509925,0.00581546);(110.05984,0.00011178);(110.096189,0.00177801);(112.075583,0.00018844);(113.094919,0.00013369);(113.98935,0.00310618);(115.02419,0.0302773);(115.524723,0.00312134);(116.005189,0.01440647);(116.022619,0.00185794);(116.985759,0.00052654);(117.002956,0.00011187);(117.021605,0.01995566);(117.069986,0.00009925);(117.498726,0.00137821);(117.522347,0.00086237);(118.020079,0.00084038);(118.086186,0.01181465);(119.001082,0.0001577);(119.085472,0.00141865);(119.524366,0.00210382);(120.080684,0.21218803);(120.997176,0.00049273);(121.064753,0.00127384);(121.083976,0.01842732);(121.100929,0.00065063);(121.501008,0.08031583);(122.001441,0.01292935);(122.06004,0.00060363);(122.096345,0.00589184);(122.499315,0.00991682);(122.940696,0.00124832);(122.969542,0.00015725);(122.9945,0.00033252);(123.044039,0.00065303);(123.080886,0.00012649);(123.091505,0.00080915);(124.076067,0.0000846);(124.086755,0.00028419);(124.112128,0.00020397);(124.936225,0.00009265);(125.010363,0.00031359);(125.043864,0.00009594);(126.054818,0.0020889);(126.098896,0.00014064);(127.022298,0.00013324);(127.038471,0.00008545);(127.988156,0.00009437);(128.607999,0.00008558);(128.986538,0.00008409);(129.012751,0.02743801);(129.513427,0.00383572);(130.00247,0.00134099);(130.011109,0.00195087);(130.506301,0.32618738);(130.982,0.00011228);(131.006842,0.05016387);(131.049096,0.00451321);(131.504473,0.04240378);(132.044118,0.00059377);(132.080605,0.00007193);(136.016784,0.00012724);(136.075393,0.00030703);(137.011582,0.00248784);(137.514102,0.00573614);(137.67343,0.00017351);(137.927821,0.00084609);(138.018067,0.07641846);(138.512721,0.00033081);(138.518576,0.01199042);(139.010346,0.00015015);(139.016099,0.01037345);(139.51101,0.00007095);(140.106671,0.00021421);(142.014132,0.00014304);(143.939037,0.00005684);(144.997359,0.00090039);(145.025818,0.0003845);(146.181746,0.00014398);(148.039113,0.00085385);(148.07586,0.00032423);(148.111975,0.00692165);(148.515603,0.00008373);(149.059528,0.00013539);(149.0963,0.00009914);(149.114861,0.00006759);(150.054815,0.00306918);(150.091263,0.00313775);(151.922559,0.00009929);(152.951385,0.00671298);(153.959131,0.0079198);(154.946896,0.00104408);(154.966677,0.00007145);(155.022468,0.0000991);(155.95451,0.00015228);(156.062486,0.00012573);(156.244378,0.00007352);(156.251865,0.0000721);(156.626153,0.00012329);(157.890991,0.00011248);(160.115348,0.00012639);(160.941894,0.00027555);(161.754275,0.00018475);(162.94086,0.00010204);(164.044112,0.00009861);(165.090828,0.00048392);(165.102123,0.0072127);(165.110273,0.00453275);(165.138315,0.00021585);(166.049857,0.00068386);(166.072321,0.00216393);(166.086253,0.00895222);(166.107052,0.00870132);(166.122488,0.14682758);(166.158595,0.00009898);(166.358959,0.000073);(167.070034,0.00042819);(167.081589,0.00061037);(167.091286,0.00007462);(167.117966,0.00336725);(167.125737,0.01615568);(167.154139,0.00638736);(167.887199,0.00012021);(168.065345,0.00328578);(168.101733,0.00410308);(168.113051,0.00325141);(168.129854,0.00030306);(168.138124,0.01071107);(168.158328,0.00008639);(169.07592,0.01838365);(169.133513,0.00057909);(169.141388,0.0000873);(169.411225,0.00011539);(170.619521,0.00013831);(170.910721,0.00007116);(170.962169,0.0010294)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.339068,0.00015395);(50.920502,0.0001182);(51.169749,0.00014655);(51.333667,0.00015282);(51.843395,0.00008048);(53.038881,0.00193239);(53.181285,0.00013905);(53.354995,0.00017636);(53.628832,0.00011064);(53.66491,0.00013448);(53.881477,0.00019945);(53.912995,0.00007466);(54.03412,0.00010465);(54.481275,0.00009311);(54.552197,0.00017567);(55.018138,0.00036471);(55.054516,0.00244685);(55.097565,0.00009733);(55.139928,0.00016985);(55.363788,0.00009807);(55.541778,0.00008117);(55.646434,0.00017952);(56.049754,0.00480268);(56.496601,0.00008724);(56.576339,0.00014107);(56.716278,0.00009943);(56.853124,0.0002088);(56.965032,0.00139971);(57.935016,0.00901937);(58.065359,0.00084402);(59.035441,0.00016847);(59.037109,0.00017602);(59.142377,0.00009334);(59.666064,0.00009787);(59.701499,0.00017713);(59.930485,0.00055897);(59.966311,0.00015586);(60.004602,0.00163411);(60.063976,0.0000917);(60.154067,0.0001297);(60.416067,0.0000817);(60.499209,0.00016504);(60.878655,0.00011884);(61.010816,0.01749251);(61.014774,0.00020473);(61.154447,0.00013834);(61.497994,0.00049311);(61.592311,0.00009451);(61.605635,0.00015402);(61.690073,0.00006519);(62.152848,0.0001703);(62.698841,0.00006553);(62.990063,0.00611829);(63.997816,0.0021069);(64.61877,0.00008204);(64.708925,0.00012268);(64.92129,0.00006837);(65.038743,0.00033447);(66.66868,0.00019508);(66.672071,0.00040292);(66.741028,0.00008691);(67.054289,0.00810072);(67.139439,0.00014332);(67.21028,0.00007965);(67.723065,0.00009168);(68.049519,0.0017236);(68.627674,0.0001655);(68.998679,0.0000787);(69.009658,0.00829584);(69.070037,0.00022897);(69.509868,0.00030972);(69.595065,0.00015769);(69.838958,0.00011728);(70.008217,0.00016855);(70.065149,0.00418665);(70.593778,0.00013618);(70.68796,0.00032561);(70.902982,0.00017522);(70.929296,0.00008791);(72.044421,0.00019475);(72.20638,0.00010501);(72.258463,0.00007847);(74.003175,0.00009613);(74.060118,0.00051903);(74.114346,0.00016937);(74.396301,0.00015831);(74.444978,0.00009487);(74.478414,0.00015115);(74.558538,0.00015941);(74.642227,0.00017059);(74.691397,0.00009853);(75.267737,0.00007658);(75.38379,0.00011378);(75.945397,0.00009694);(76.995941,0.00010631);(76.998256,0.00528465);(77.00828,0.00008226);(77.03869,0.00019975);(77.632169,0.00010189);(77.726216,0.00007574);(78.011405,0.00021781);(78.013361,0.00096454);(78.491761,0.00013207);(78.658882,0.0001115);(78.68648,0.00012827);(79.021188,0.02169456);(79.054208,0.02284579);(79.302474,0.00015001);(79.606601,0.00009219);(79.875841,0.00012048);(80.049437,0.00721201);(80.057488,0.00035606);(80.390853,0.00015207);(80.596289,0.00017535);(80.909934,0.000091);(81.045234,0.00007936);(81.069846,0.00859493);(81.962704,0.00014708);(81.99023,0.00098595);(82.065115,0.00431881);(82.494121,0.00767587);(82.889821,0.0002212);(82.994532,0.00012132);(83.483855,0.00042963);(83.987679,0.00161754);(84.044572,0.00013308);(84.080809,0.00027219);(85.029363,0.00012886);(85.607407,0.00007562);(86.00347,0.01403305);(86.626867,0.00014547);(87.025258,0.00009644);(87.116436,0.00010627);(87.857167,0.00015139);(89.615194,0.00013749);(90.005764,0.01270564);(90.427952,0.00013021);(90.506117,0.00038994);(90.995424,0.01256859);(91.004545,0.00027091);(91.012187,0.00014724);(91.054176,0.0267642);(91.499349,0.09890438);(91.5094,0.00018372);(91.994093,0.00036104);(91.999622,0.01088379);(92.049589,0.00014643);(92.057401,0.00074971);(92.252693,0.00016688);(92.488889,0.00348785);(92.497867,0.00957496);(92.501113,0.0001248);(92.9929,0.01053575);(93.057324,0.00077286);(93.069822,0.02314101);(93.493437,0.00012512);(93.990946,0.00009971);(94.065054,0.01058736);(94.073047,0.00024543);(94.090876,0.00018814);(94.354026,0.00010205);(94.999435,0.00009634);(95.008738,0.00265997);(95.049034,0.00594717);(95.060296,0.00074228);(95.085421,0.00683234);(95.286395,0.0001328);(96.044309,0.00246671);(96.080702,0.00299312);(97.076072,0.00123848);(97.101833,0.00012336);(98.507169,0.00087191);(98.93815,0.00012903);(98.975318,0.00199418);(98.999216,0.0003183);(99.00552,0.00065416);(99.011134,0.20927679);(99.017947,0.00086748);(99.027299,0.000241);(99.488266,0.00459878);(99.511432,0.02736322);(100.000794,0.07483316);(100.009483,0.02144734);(100.016836,0.00024685);(100.218898,0.00017683);(100.424542,0.0001682);(100.432799,0.0001982);(100.442296,0.00024154);(100.448939,0.00038396);(100.457881,0.00033409);(100.46779,0.00053141);(100.474614,0.00083249);(100.48391,0.00123118);(100.492808,0.00232606);(100.504711,0.75353105);(100.511908,0.00440619);(100.521595,0.00169105);(100.529664,0.00106215);(100.539103,0.00091692);(100.548201,0.00074474);(100.555691,0.00033077);(100.564494,0.0002127);(100.572,0.00021659);(100.580886,0.00021036);(100.597856,0.00022423);(100.632133,0.00020839);(100.666568,0.00011584);(100.994771,0.00022694);(100.999346,0.00741984);(101.005004,0.09407253);(101.011587,0.00026237);(101.014566,0.0002038);(101.058131,0.0001117);(101.493406,0.00025169);(101.503179,0.08027384);(101.506913,0.00378255);(101.510401,0.00043798);(101.519226,0.00016217);(101.998233,0.01166122);(102.914657,0.00045638);(102.969865,0.00012174);(102.996902,0.000111);(103.033518,0.00017039);(103.054183,0.05383625);(103.062815,0.00017082);(103.394338,0.00019732);(103.5377,0.00009368);(104.049397,0.00065132);(104.057493,0.00339895);(104.761351,0.00010181);(104.930743,0.00011598);(105.044727,0.00088991);(105.069856,0.01676509);(105.776982,0.00020881);(106.018969,0.00320022);(106.065112,0.00493569);(106.073063,0.00030669);(106.233134,0.00013485);(106.550572,0.00009887);(107.000089,0.00013215);(107.008724,0.0007426);(107.049154,0.00753786);(107.060296,0.00050186);(107.072969,0.00387358);(107.085572,0.00174565);(107.482897,0.00019128);(107.512519,0.01957581);(107.577238,0.00017196);(107.598383,0.0001165);(107.681057,0.00016931);(107.711118,0.0001824);(107.727366,0.00021178);(107.737827,0.0001702);(107.748136,0.00017382);(107.757345,0.00018201);(107.77593,0.00022573);(107.784835,0.00024434);(107.795011,0.00022778);(107.803792,0.00015478);(107.813071,0.00022068);(107.821878,0.00018213);(107.832229,0.00025486);(107.839369,0.00016091);(107.842587,0.00023017);(107.851293,0.00024055);(107.860323,0.00032126);(107.869777,0.00035821);(107.880182,0.00072772);(107.889286,0.00033812);(107.897424,0.00060804);(107.898619,0.000401);(107.908184,0.00040908);(107.919151,0.0006475);(107.926172,0.00081561);(107.927979,0.00080255);(107.937057,0.0010939);(107.945331,0.00107706);(107.946734,0.00104673);(107.95646,0.00129714);(107.964678,0.00150887);(107.965919,0.00153392);(107.975063,0.00206082);(107.983302,0.00251167);(107.984579,0.0024402);(107.994379,0.00352701);(108.004019,0.00673912);(108.016362,1.0);(108.025525,0.00985547);(108.035686,0.00420977);(108.044353,0.01486818);(108.05442,0.00221512);(108.065406,0.00180864);(108.073728,0.00134178);(108.074993,0.00133159);(108.08087,0.00308727);(108.084668,0.00105464);(108.094003,0.00115274);(108.103404,0.00113481);(108.112027,0.00104861);(108.122274,0.00091267);(108.13047,0.00089589);(108.14017,0.00076858);(108.149729,0.00078831);(108.159972,0.00040331);(108.16886,0.00029687);(108.180216,0.00028688);(108.189212,0.00036297);(108.196922,0.00028682);(108.207561,0.00035842);(108.218071,0.00025602);(108.226231,0.00029314);(108.234405,0.0002199);(108.236969,0.00019893);(108.246337,0.00030324);(108.254832,0.00025799);(108.263938,0.00025249);(108.272734,0.00015413);(108.275568,0.00015514);(108.284849,0.00019073);(108.292193,0.00019075);(108.304123,0.0002168);(108.312473,0.00025083);(108.321779,0.00021208);(108.33169,0.00020806);(108.341628,0.00016891);(108.370226,0.00019892);(108.380516,0.00019309);(108.389557,0.00019609);(108.397316,0.00015969);(108.408664,0.00018161);(108.416847,0.00017326);(108.427629,0.00015285);(108.436232,0.00035057);(108.446648,0.0003017);(108.455421,0.0002007);(108.464016,0.00019212);(108.466547,0.00017921);(108.473672,0.00025242);(108.477255,0.0001657);(108.484265,0.00021368);(108.49345,0.01359885);(108.504687,0.00136218);(108.516763,0.1319832);(108.526309,0.00147203);(108.534913,0.00027817);(108.537428,0.00024684);(108.983482,0.00028203);(108.992568,0.00028532);(109.002867,0.00090654);(109.006093,0.00180758);(109.014807,0.11000558);(109.024391,0.00080403);(109.02729,0.00059995);(109.033918,0.00023406);(109.038777,0.00011906);(109.052135,0.00092511);(109.064595,0.00054823);(109.491113,0.00012834);(109.497966,0.00021675);(109.50996,0.04883377);(109.519612,0.00026885);(110.010312,0.00563004);(110.060116,0.00012788);(110.096311,0.00219926);(110.508469,0.0056255);(111.689924,0.00011969);(112.012518,0.00041381);(112.03947,0.00022474);(112.075612,0.00039754);(114.317839,0.00018069);(115.024241,0.02570687);(115.054217,0.00073165);(115.524706,0.00207191);(116.005094,0.00082385);(116.022585,0.00106184);(116.780631,0.00011552);(116.985872,0.00009226);(117.021673,0.01854117);(117.069738,0.00114363);(117.498559,0.00109394);(117.522258,0.00072489);(118.020239,0.00046457);(118.064971,0.00294217);(118.08607,0.01669762);(119.001165,0.00112313);(119.072954,0.00037221);(119.085439,0.00245206);(119.524299,0.00085025);(119.999133,0.00015102);(120.011599,0.00017705);(120.032052,0.00020896);(120.035319,0.00015303);(120.044585,0.00050755);(120.054504,0.00029091);(120.0579,0.00024842);(120.066087,0.00105954);(120.068363,0.00110819);(120.080678,0.19437314);(120.093373,0.00129899);(120.105305,0.00040017);(120.116962,0.00025179);(120.128024,0.00019959);(121.064654,0.00034771);(121.076078,0.00020589);(121.083884,0.01637388);(121.501005,0.00221679);(121.987948,0.00038543);(122.059869,0.00402318);(122.096304,0.00301678);(122.940692,0.00216585);(123.044033,0.0004002);(123.091645,0.00133354);(123.938599,0.00011076);(124.035246,0.00012203);(124.936355,0.0001466);(125.265134,0.00017888);(126.054859,0.00157037);(127.073766,0.00011478);(128.3387,0.00019607);(128.357408,0.00014015);(130.506174,0.01355518);(130.981618,0.00074507);(131.006954,0.00090166);(131.049294,0.0001108);(131.504504,0.00020163);(132.044222,0.00062813);(132.0807,0.0015052);(133.088568,0.00131974);(133.922091,0.0001017);(134.091748,0.00050654);(134.99558,0.00011679);(135.775485,0.00009657);(136.701408,0.00019874);(136.832977,0.00011264);(137.011593,0.00862467);(137.084037,0.00011318);(137.92781,0.00085273);(138.011806,0.00035473);(138.626638,0.00009396);(138.935599,0.00028133);(140.10691,0.0001043);(143.318817,0.00008448);(143.939103,0.00024155);(144.997331,0.00008901);(146.096306,0.00054625);(147.099999,0.00042912);(148.039127,0.00009575);(148.075649,0.00093307);(148.111839,0.00894625);(149.115474,0.0001322);(150.05448,0.0003245);(150.091297,0.00182769);(151.038756,0.00010754);(151.998556,0.00024041);(152.047083,0.0001376);(152.95143,0.00125179);(153.894888,0.0001621);(153.959125,0.00121966);(154.45518,0.00011778);(155.022147,0.00139326);(156.945946,0.00024366);(159.949697,0.00016333);(163.197922,0.00019023);(164.460274,0.00017514);(165.102272,0.00248817);(165.110089,0.00146477);(166.085861,0.00179595);(166.101861,0.0001817);(166.122477,0.08229457);(166.140416,0.00027973);(166.143855,0.00026017);(167.056471,0.00018298);(167.118725,0.00136126);(167.125893,0.00777991);(167.371261,0.00015665);(168.06589,0.00018033);(168.101447,0.00014293);(168.138148,0.00621857);(169.07585,0.02296452);(169.126362,0.00009841)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.072523,0.00016199);(51.289645,0.00018897);(51.845317,0.00015843);(51.888195,0.00017622);(51.893086,0.00011772);(52.550282,0.00015184);(52.571368,0.00019895);(52.671791,0.00019017);(52.995667,0.0001963);(53.055381,0.00018313);(54.429081,0.00026637);(54.860781,0.00014399);(54.934903,0.00011322);(55.004157,0.00011481);(55.143088,0.00014495);(55.546359,0.00016813);(55.58653,0.00015686);(55.877576,0.00022457);(56.222952,0.00015085);(56.556671,0.00015833);(57.524945,0.0001317);(58.308086,0.00017472);(58.844826,0.0000918);(59.419263,0.00015377);(59.726961,0.0001684);(60.298884,0.00013863);(61.222898,0.00014826);(61.340074,0.00015284);(62.107892,0.0001211);(62.140958,0.00017383);(62.186949,0.00021305);(62.623392,0.00011006);(63.364511,0.00021627);(63.491768,0.00012492);(64.260154,0.00011287);(64.769659,0.00011896);(64.993311,0.00018545);(65.367292,0.00020806);(65.521964,0.000121);(65.682425,0.00024809);(65.835081,0.00010307);(65.865243,0.00023245);(66.094564,0.00014703);(66.406147,0.00016666);(66.557142,0.00023213);(66.642082,0.00016786);(66.733878,0.00013713);(67.754217,0.00015073);(67.803598,0.00014701);(68.473381,0.00017456);(69.954456,0.00015839);(70.980172,0.00010143);(71.266733,0.00015947);(72.980203,0.00198911);(72.991687,0.43535154);(73.002641,0.00104307);(73.473746,0.00016491);(73.766984,0.00011609);(73.855577,0.00016013);(73.995089,0.00802383);(73.999662,0.00012281);(74.989372,0.00029396);(74.995935,0.00016993);(77.38555,0.00018265);(78.424958,0.00018118);(79.226506,0.0001972);(79.269874,0.00010989);(79.833183,0.00020232);(79.899965,0.00011415);(80.340715,0.00017292);(82.076703,0.00021283);(82.373798,0.00030464);(84.029536,0.00020163);(84.819023,0.00015998);(85.754799,0.00010747);(86.031936,0.00015441);(87.262493,0.00010319);(89.066269,0.00021402);(89.28538,0.00012286);(90.085145,0.00021415);(90.886568,0.00024963);(91.053944,0.04373093);(92.057185,0.00075378);(92.069758,0.00025898);(92.848358,0.00020162);(93.168237,0.00017406);(93.17529,0.00017236);(93.399731,0.00011154);(93.546835,0.00014996);(95.564196,0.00015906);(96.530772,0.00015907);(97.812034,0.00016035);(98.872393,0.00019402);(99.933142,0.00011294);(101.038344,0.00720092);(101.146817,0.00011593);(101.738797,0.0001584);(102.44148,0.00010508);(102.707202,0.00019749);(103.053984,0.16114376);(104.057361,0.0129098);(104.969421,0.00017791);(108.453648,0.00013469);(109.401059,0.00025121);(110.576099,0.00012446);(113.074956,0.00012839);(117.033294,0.00211144);(117.042992,0.00018628);(117.071114,0.0002026);(117.454785,0.0002116);(118.653117,0.00019371);(119.024763,0.0017075);(119.048924,0.4525939);(119.071917,0.00055354);(119.701089,0.00019923);(120.052263,0.03680162);(121.20188,0.00020773);(124.525924,0.00015957);(124.916685,0.00024152);(125.072303,0.00011717);(125.241019,0.00013645);(126.799407,0.00014499);(128.615439,0.0001247);(128.799724,0.00014758);(128.836557,0.00020336);(133.259844,0.00019822);(133.952634,0.00028328);(135.082059,0.00010912);(137.445681,0.00022427);(138.116132,0.00011269);(139.964501,0.00023535);(141.457237,0.00012138);(142.145546,0.0001709);(143.272234,0.00014682);(143.827819,0.00015263);(145.460404,0.00022232);(146.554496,0.00016274);(146.897992,0.0001078);(147.010768,0.00322957);(147.043916,1.0);(147.075422,0.00081787);(148.047293,0.09303526);(149.008377,0.0161355);(149.014639,0.00017971);(149.048963,0.0009086);(150.007318,0.00056735);(151.116012,0.00018954);(152.311953,0.0002408);(156.70587,0.00017322);(157.702085,0.00011435);(159.485649,0.00016716);(160.618804,0.00016769);(162.418394,0.0002404);(162.486078,0.00018235);(163.613887,0.00010098);(165.054562,0.14661805);(165.454335,0.00014726);(166.057904,0.01551429);(167.033314,0.00017621);(167.623685,0.00024898);(167.915497,0.00012217);(168.509734,0.00021056);(170.035577,0.00014961)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.23575,0.0003799);(50.601703,0.00049574);(50.877542,0.0004426);(51.247723,0.0005139);(51.289247,0.00061834);(52.066842,0.00042888);(52.518606,0.0002172);(52.624591,0.00025091);(53.020538,0.00033552);(53.051172,0.00026645);(55.330285,0.00025299);(55.699718,0.00053818);(56.089849,0.00049737);(57.384046,0.00056881);(57.847787,0.00021595);(58.167818,0.00041372);(58.568513,0.00038473);(58.977694,0.00048603);(60.381126,0.0002854);(60.765138,0.00033201);(61.769956,0.00033321);(61.97746,0.00051099);(62.790844,0.00024803);(63.485183,0.00038805);(64.028328,0.000723);(66.692447,0.0004036);(67.58651,0.00040921);(67.614028,0.0003121);(68.237558,0.00039115);(69.033512,0.00021819);(69.373214,0.00059618);(69.963021,0.00060103);(72.379689,0.00037231);(72.979887,0.00141517);(72.991674,0.89673475);(73.002916,0.00460711);(73.120605,0.00037642);(73.592608,0.00043632);(73.995068,0.01513928);(73.999512,0.00118439);(74.901475,0.00038714);(74.989336,0.00656149);(75.397373,0.00025364);(77.063643,0.00038128);(77.07632,0.000433);(77.680264,0.00034356);(80.705303,0.00045567);(81.283298,0.00021619);(81.416564,0.00057489);(81.420808,0.00029639);(81.476539,0.00021987);(81.547496,0.00022771);(82.141144,0.00048039);(82.274747,0.00036406);(82.881057,0.00034173);(84.850999,0.0004335);(85.019817,0.00036751);(85.619082,0.00021661);(86.921637,0.00031827);(86.973502,0.00036005);(88.74677,0.00032365);(88.860034,0.00031696);(88.926112,0.0005282);(89.626658,0.00032874);(89.94731,0.00033216);(90.111073,0.00036274);(91.053939,0.09173109);(92.057251,0.00155107);(92.143481,0.00037881);(92.36174,0.00053387);(93.298633,0.00041066);(94.206917,0.00042961);(94.445634,0.00049721);(96.822752,0.00037617);(99.855825,0.00055622);(100.056003,0.00035776);(100.694118,0.00022908);(100.702239,0.00049877);(101.03463,0.00103054);(101.038289,0.13838633);(101.145433,0.00056745);(101.541843,0.00038533);(102.041632,0.00755854);(102.180131,0.00039545);(102.817876,0.00055993);(103.053932,0.21466744);(103.631043,0.0004414);(104.057312,0.0145955);(104.43642,0.00021853);(106.518847,0.00057346);(107.795772,0.00049288);(108.020159,0.00058249);(108.083982,0.00043818);(109.646373,0.00023943);(110.780814,0.00037375);(112.966336,0.00047995);(113.196425,0.00025809);(113.210574,0.000226);(114.329812,0.00025389);(117.033255,0.07010649);(118.036399,0.00040788);(119.023476,0.00054678);(119.048928,1.0);(119.118503,0.00063652);(119.894646,0.00028821);(120.052212,0.08414573);(121.721455,0.00056766);(124.0878,0.00050774);(124.690751,0.0004182);(124.845951,0.00023224);(128.097833,0.00036276);(128.279464,0.00024197);(129.123905,0.00040858);(130.551073,0.00046092);(131.498367,0.00052149);(131.635512,0.00034179);(132.217175,0.00038752);(134.407833,0.00035196);(135.282107,0.00062205);(135.81405,0.00038899);(135.948304,0.00045629);(136.084951,0.00035003);(138.912466,0.00053726);(141.520608,0.00033491);(144.05159,0.00038098);(146.264752,0.00038638);(147.04394,0.4360339);(147.050729,0.00677349);(147.075872,0.00114421);(148.047321,0.03942702);(148.77234,0.0004549);(149.008345,0.03382203);(150.007704,0.00043369);(158.394098,0.00046101);(160.751948,0.00057183);(163.1657,0.00051967);(165.054707,0.01509646);(169.048357,0.00042278);(169.189492,0.00043595)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(19.01838972,0.0918381563);(41.03912516,0.0786772934);(43.01838972,0.1641009608);(44.99765427,0.1196874236);(51.0234751,0.0892403852);(53.03912516,0.0747239483);(56.99765427,0.4106827562);(65.03912516,0.0543579104);(67.05477522,0.0845506432);(71.01330434,0.0599913459);(75.00821896,2.089455838);(79.05477522,0.5105838983);(89.02386902,0.6346699516);(93.07042529,2.425831083);(101.023869,0.0455295088);(103.0395191,0.0635702924);(103.0547752,3.062713493);(105.0704253,0.5865035243);(113.023869,0.0549278807);(115.0395191,0.0557928017);(119.0496898,1.597347426);(121.0653399,15.59357134);(123.08099,1.021948215);(127.0395191,0.0396228416);(131.0496898,5.40169447);(133.0289544,0.0290341793);(139.0395191,0.0646777535);(141.0551691,0.0764781557);(149.0602545,35.77334606);(151.0395191,0.108683472);(167.0708192,29.536167)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.121929981);(43.01838972,1.863041254);(44.99765427,0.1268643864);(51.0234751,0.280347792);(53.03912516,0.163636458);(55.01838972,0.1314695563);(56.99765427,0.9464783023);(65.03912516,0.2780258413);(67.05477522,0.3436780779);(71.01330434,0.6376035315);(75.00821896,1.772297133);(79.05477522,2.628842911);(89.02386902,2.165761859);(91.01838972,0.1405542579);(93.03403978,0.1914204489);(93.07042529,3.820376759);(95.04968984,0.1955206194);(103.0395191,0.1858010755);(103.0547752,8.102252271);(105.0704253,1.646165238);(119.0496898,1.199438738);(121.0289544,0.1476393691);(121.0653399,23.77177517);(123.0446045,0.1335959051);(123.08099,1.706702559);(131.0496898,7.080447799);(139.0395191,0.3326261074);(141.0551691,0.3231378943);(149.0602545,26.64621783);(151.0395191,0.2675749769);(167.0708192,12.6487759)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.4981807412);(31.01838972,0.6739595248);(41.03912516,0.8853772737);(43.01838972,2.561597167);(44.99765427,1.807742372);(45.03403978,0.4300915898);(51.0234751,2.617770142);(53.03912516,1.798044379);(55.01838972,0.8705715349);(56.99765427,3.605641545);(65.03912516,2.546055943);(67.01838972,0.5449391009);(67.05477522,2.02918596);(69.03403978,0.4610106849);(71.01330434,0.8063015431);(75.00821896,4.706330099);(77.03912516,4.949853504);(79.05477522,10.54128918);(89.02386902,0.6714912364);(93.03403978,0.4648901644);(93.07042529,22.16421533);(95.04968984,0.7356651989);(103.0547752,13.37570203);(105.0340398,0.4925368411);(105.0704253,3.126897464);(119.0496898,3.897678865);(121.0653399,4.612449007);(123.08099,0.5726677561);(131.0496898,4.254287099);(141.0551691,0.5934985635);(149.0602545,2.704078162)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.004187577);(29.00273965,0.4368120993);(41.00273965,0.0315180767);(43.01838972,0.0608934426);(44.99765427,0.1897702933);(49.00782503,0.0000245545);(51.0234751,0.0009246919);(65.00273965,0.0000659788);(65.03912516,0.0006105473);(68.99765427,0.0064454468);(72.99256889,8.87752105);(75.0234751,0.0002108422);(77.03912516,1.483570305);(79.05477522,0.0019734072);(87.00821896,0.7223690428);(91.01838972,0.0002969691);(91.05477522,1.456688252);(101.0391252,0.1574427406);(103.0547752,1.981146298);(117.0340398,0.0698462654);(119.0496898,4.597511501);(121.0653399,12.12842768);(129.0340398,0.1349473638);(139.0395191,0.1188364728);(147.0446045,14.32951183);(165.0551691,53.20844727)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0675600719);(29.00273965,0.9767438173);(41.00273965,0.8584314075);(43.01838972,0.9778956847);(44.99765427,0.3691143755);(49.00782503,0.0090434434);(51.0234751,0.0091218607);(65.00273965,0.0011339137);(65.03912516,0.0612093698);(68.99765427,0.0228418158);(72.99256889,7.768793443);(75.0234751,0.0208897636);(77.03912516,2.234951825);(79.05477522,0.007700534);(87.00821896,1.586213709);(91.01838972,0.0131455658);(91.05477522,16.02902991);(101.0391252,1.063942162);(103.0547752,8.678381684);(117.0340398,1.440766153);(119.0496898,12.36284279);(121.0653399,14.73514202);(129.0340398,0.717048451);(139.0395191,0.1289883366);(147.0446045,17.88863764);(165.0551691,11.97043025)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.0509102022);(29.00273965,5.721298739);(41.00273965,3.114405579);(43.01838972,6.181906912);(44.99765427,2.203924792);(49.00782503,0.186582028);(51.0234751,0.3223070831);(65.00273965,0.1250469415);(65.03912516,0.3748655698);(68.99765427,0.3362482464);(72.99256889,6.349370857);(75.0234751,0.5356138066);(77.03912516,17.50777978);(79.05477522,0.3368604866);(87.00821896,2.510503895);(91.01838972,0.3755550591);(91.05477522,19.96289315);(101.0391252,3.97301243);(103.0547752,5.775389765);(117.0340398,3.747546661);(119.0496898,9.203405544);(121.0653399,5.098931396);(129.0340398,2.365232585);(139.0395191,0.297193416);(147.0446045,3.144706525);(165.0551691,0.1985085516)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(72.99312,22.31);(91.05532,23.73);(91.05532,23.73);(91.05532,23.73);(91.05532,23.73);(147.04515,24.25);(147.04515,24.25);(165.05572,100.0);(165.05572,100.0);(165.05572,100.0);(165.05572,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(44.9982,19.87);(72.99312,32.72);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(103.05532,55.67);(165.05572,17.41);(165.05572,17.41);(165.05572,17.41);(165.05572,17.41)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,10.6);(77.03967,40.73);(77.03967,40.73);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(103.05532,53.27);(117.03459,8.06);(117.03459,8.06);(117.03459,8.06);(117.03459,8.06)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01784,21.22);(79.05423,45.3);(79.05423,45.3);(91.05423,35.7);(91.05423,35.7);(91.05423,35.7);(103.05423,43.97);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(149.05971,27.85);(149.05971,27.85);(149.05971,27.85);(149.05971,27.85)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(79.05423,37.87);(79.05423,37.87);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,26.52);(93.06988,26.52);(93.06988,26.52);(93.06988,26.52);(103.05423,21.27);(121.06479,41.11);(121.06479,41.11);(121.06479,41.11);(121.06479,41.11)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,6.75);(65.03858,6.75);(77.03858,9.64);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(103.05423,21.78)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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 3-(phenyl)lactic acid