precursor

Showing entry for Sakuranetin

Identification

PhytoHub ID
PHUB000398
Name
Sakuranetin
Systematic Name
Not Available
Synonyms
  • 5,4'-Dihydroxy-7-methoxyflavanone
  • 7-Methylnaringenin
CAS Number
Not Available
Average Mass
286.283
Monoisotopic Mass
286.084123551
Chemical Formula
C16H14O5
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
DJOJDHGQRNZXQQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
SMILES
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.83e-02 g/l
LogS (ALOGPS)
-3.51
LogP (ALOGPS)
2.86
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
75.77210000000001
Polarizability
29.408474828418044
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.601141020848354
pKa (strongest acidic)
8.62401089215263
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(119.0506,0.00900901);(165.0199,0.03803804);(166.0233,0.002002);(191.0343,0.002002);(285.0774,1.0);(286.0804,0.11311311);(287.0823,0.01101101)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(108.0205,0.004004);(117.0351,0.01201201);(118.039,0.002002);(119.0507,1.0);(120.054,0.06506507);(121.0301,0.01701702);(121.0567,0.003003);(122.0022,0.003003);(124.0174,0.002002);(136.0175,0.003003);(145.0313,0.002002);(148.0173,0.002002);(149.9963,0.02502503);(151.0012,0.001001);(164.0108,0.003003);(165.0199,0.02202202);(166.0239,0.002002);(180.0585,0.002002);(252.0398,0.002002);(269.0461,0.002002)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(119.0506,0.98998999);(120.0541,0.05805806);(121.0298,0.01601602);(145.0293,0.01101101);(149.9959,0.01501502);(165.0202,1.0);(166.0233,0.06606607);(179.0344,0.00900901);(191.0358,0.01201201);(285.0768,0.22022022);(286.0803,0.02902903)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(117.0347,0.00500501);(119.0507,1.0);(120.054,0.05605606);(121.0299,0.02302302);(149.9962,0.03603604);(164.0128,0.00900901);(165.02,0.14814815);(166.0232,0.01001001)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.03311,0.04604605);(119.04793,0.10910911);(120.05328,0.02102102);(165.01796,0.5045045);(166.01953,0.01801802);(166.02493,0.02902903);(167.02687,0.00500501);(191.03308,0.01101101);(285.07559,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.00145,0.02802803);(78.01046,0.01201201);(89.00309,0.04204204);(89.00791,0.01401401);(91.02144,0.00900901);(93.03294,0.02102102);(94.00334,0.01501502);(97.02847,0.1021021);(98.03367,0.00900901);(106.00839,0.00600601);(107.01345,0.00500501);(108.01915,0.02102102);(117.03222,0.01201201);(119.04909,1.0);(120.05109,0.07507508);(121.03012,0.06706707);(121.05227,0.01001001);(121.99808,0.02302302);(123.00526,0.00600601);(136.01625,0.02302302);(142.03761,0.00500501);(143.05196,0.01001001);(145.03189,0.00700701);(149.99321,0.06306306);(151.0013,0.01601602);(164.00964,0.00900901);(165.01904,0.08108108);(166.01651,0.00500501);(166.02615,0.00700701);(242.05321,0.00600601);(269.04147,0.01001001)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(62.28524,0.01001001);(65.00336,0.01101101);(78.00597,0.01201201);(89.00285,0.03903904);(91.0519,0.02802803);(93.0337,0.07107107);(94.00069,0.01101101);(94.00658,0.01001001);(117.03348,0.04304304);(118.0391,0.01101101);(119.03383,0.01701702);(119.04792,1.0);(120.0517,0.08108108);(120.10445,0.01001001);(143.0527,0.01101101);(150.00601,0.01201201);(249.175,0.02302302)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(53.03491,0.002002);(55.05187,0.001001);(65.03543,0.002002);(65.04372,0.002002);(66.04705,0.002002);(66.65204,0.001001);(67.01853,0.00900901);(67.05291,0.001001);(77.04142,0.001001);(79.0174,0.002002);(81.06863,0.001001);(83.01065,0.002002);(91.05169,0.01501502);(91.05923,0.00600601);(92.05861,0.003003);(94.03834,0.002002);(95.05056,0.004004);(96.02253,0.00500501);(96.05027,0.001001);(97.025,0.001001);(99.03944,0.001001);(99.04629,0.003003);(106.55435,0.002002);(107.04619,0.00700701);(107.05416,0.002002);(109.06562,0.001001);(111.04248,0.01801802);(112.04971,0.001001);(114.80871,0.002002);(118.55386,0.002002);(119.02991,0.002002);(119.04813,0.07607608);(119.06516,0.001001);(120.0439,0.001001);(120.05378,0.002002);(121.02952,0.002002);(121.05449,0.001001);(123.00953,0.001001);(123.04234,0.01501502);(124.01369,0.001001);(125.01736,0.002002);(132.99947,0.001001);(137.05637,0.003003);(138.0267,0.002002);(139.03789,0.002002);(147.01903,0.002002);(147.04451,0.28328328);(148.02806,0.001001);(148.03519,0.003003);(148.04791,0.03003003);(149.04395,0.002002);(152.00061,0.002002);(152.01053,0.00500501);(153.01791,0.001001);(158.07195,0.001001);(163.85419,0.001001);(165.05589,0.00900901);(165.07494,0.002002);(166.44803,0.001001);(166.71275,0.001001);(166.77824,0.001001);(166.87851,0.001001);(166.98082,0.001001);(167.00026,0.001001);(167.03389,0.56756757);(168.03722,0.06406406);(169.0412,0.00800801);(169.06046,0.003003);(169.74281,0.001001);(169.76492,0.001001);(170.7487,0.002002);(171.0679,0.001001);(178.07518,0.001001);(179.21832,0.001001);(181.06602,0.00800801);(183.52948,0.001001);(184.05872,0.002002);(186.00294,0.001001);(187.17624,0.001001);(189.04861,0.002002);(189.06058,0.003003);(190.04994,0.003003);(192.00037,0.001001);(193.04027,0.002002);(193.04739,0.003003);(195.75079,0.001001);(197.05789,0.001001);(197.06822,0.002002);(198.07076,0.001001);(202.06599,0.001001);(208.05388,0.001001);(210.054,0.001001);(211.03806,0.001001);(227.0665,0.001001);(227.07985,0.001001);(239.06606,0.001001);(242.05727,0.002002);(245.08917,0.003003);(254.05156,0.001001);(254.06052,0.002002);(269.07724,0.001001);(269.09128,0.00500501);(270.09052,0.001001);(280.54819,0.001001);(285.0834,0.004004);(286.09207,0.001001);(286.76599,0.001001);(287.05417,0.00500501);(287.09332,1.0);(287.14273,0.01301301);(287.18567,0.001001)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(64.99852,0.00800801);(65.00243,0.02702703);(89.00182,0.04004004);(89.01347,0.00500501);(91.02237,0.01501502);(93.03367,0.04604605);(94.00351,0.02602603);(97.02734,0.08708709);(108.01937,0.01301301);(119.0486,1.0);(120.05286,0.09309309);(121.0272,0.05005005);(121.05409,0.00500501);(121.99745,0.03103103);(136.01425,0.01001001);(149.99374,0.07407407);(150.99924,0.00800801);(164.0117,0.01001001);(165.01195,0.01301301);(165.0191,0.03503504);(180.05598,0.01001001);(195.04271,0.01001001)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.03341,0.05205205);(119.04934,0.0960961);(120.0532,0.01101101);(121.03221,0.00600601);(145.02745,0.00800801);(165.01839,0.54154154);(166.02092,0.03603604);(166.02751,0.01601602);(191.03511,0.01701702);(285.07642,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.00185,0.02702703);(89.00285,0.04704705);(91.01759,0.02202202);(93.03226,0.03603604);(93.03633,0.01101101);(94.00326,0.01801802);(94.00793,0.01401401);(97.02937,0.06606607);(106.00298,0.00900901);(108.01669,0.00700701);(108.02238,0.00700701);(119.0489,1.0);(120.05178,0.1031031);(121.02852,0.03803804);(121.99822,0.02702703);(124.01411,0.00600601);(136.01604,0.02002002);(143.04797,0.00700701);(149.99315,0.03903904);(150.9953,0.00800801);(164.00887,0.00900901);(165.01814,0.09409409);(269.04279,0.00600601)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.00201,0.03803804);(89.00256,0.00600601);(91.01774,0.01101101);(93.03281,0.13213213);(93.04121,0.00800801);(94.00322,0.02502503);(94.03252,0.00800801);(94.03835,0.00900901);(97.02765,0.04904905);(97.03704,0.01001001);(108.02045,0.01001001);(119.04803,0.9039039);(120.05199,0.07107107);(121.02691,0.05305305);(121.99702,0.01201201);(136.00903,0.00700701);(137.02365,0.00600601);(145.02924,0.00900901);(149.99287,0.04404404);(150.00215,0.01301301);(150.99339,0.00600601);(151.00371,0.00700701);(163.00212,0.00500501);(164.00618,0.01801802);(164.0139,0.01501502);(165.01678,1.0);(166.01501,0.03603604);(166.02213,0.04904905);(167.01797,0.00600601);(179.03093,0.01901902);(187.03439,0.00700701);(191.03041,0.02402402);(191.03859,0.01901902);(192.04103,0.00900901);(224.04424,0.00800801);(241.0549,0.00600601);(269.05914,0.00900901);(270.05289,0.01401401);(285.07626,0.6996997)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.00432,0.00700701);(91.01864,0.01801802);(93.03349,0.09009009);(95.04247,0.00600601);(97.02715,0.05605606);(106.00237,0.00500501);(108.01951,0.01101101);(119.04817,0.80780781);(120.05161,0.07907908);(121.02827,0.05005005);(121.99805,0.02102102);(124.01433,0.00600601);(145.02875,0.01401401);(145.03665,0.00500501);(149.99309,0.04504505);(150.99988,0.00700701);(164.01035,0.01901902);(165.01744,1.0);(166.02161,0.0970971);(167.02321,0.00600601);(168.02596,0.00600601);(179.03098,0.01101101);(179.03835,0.01301301);(191.03023,0.00700701);(269.04715,0.00700701);(270.05444,0.00800801);(285.07526,0.68968969)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(61.00632,0.01201201);(65.00101,0.01901902);(68.9959,0.00900901);(80.022,0.01101101);(89.00137,0.05705706);(90.00507,0.00800801);(91.01574,0.00800801);(91.01929,0.01601602);(93.03033,0.03303303);(93.03445,0.08308308);(94.00407,0.03303303);(95.01213,0.00700701);(97.02657,0.01901902);(108.01738,0.00800801);(109.02432,0.01001001);(117.03293,0.04704705);(117.04022,0.00900901);(119.04892,1.0);(120.01908,0.00700701);(120.05044,0.0980981);(120.0639,0.00900901);(121.0271,0.00700701);(121.05141,0.01001001);(121.99712,0.01501502);(122.0099,0.00700701);(123.0055,0.02002002);(145.02803,0.00700701);(152.06323,0.00800801);(155.03365,0.00700701);(195.0415,0.00700701);(199.03456,0.00900901)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(64.98038,0.002002);(64.99902,0.00600601);(65.00199,0.01101101);(66.0808,0.003003);(83.35368,0.003003);(84.64342,0.003003);(89.00055,0.02002002);(89.00754,0.00500501);(91.01357,0.003003);(91.05358,0.00600601);(93.03363,0.08608609);(94.00443,0.01601602);(94.03984,0.003003);(95.00631,0.003003);(97.02832,0.05405405);(97.23977,0.003003);(97.91455,0.003003);(98.02868,0.00600601);(101.03317,0.00600601);(108.01913,0.003003);(117.03415,0.002002);(118.23937,0.002002);(119.04796,0.83583584);(119.07973,0.00500501);(119.7455,0.003003);(120.053,0.0970971);(121.02557,0.06106106);(121.99457,0.00700701);(122.00107,0.02002002);(124.01198,0.003003);(126.40738,0.002002);(127.47251,0.002002);(132.99797,0.004004);(136.00735,0.003003);(136.01772,0.00800801);(143.04568,0.004004);(145.02089,0.01201201);(145.0276,0.01401401);(146.29831,0.002002);(148.00954,0.003003);(148.68452,0.003003);(149.9942,0.06606607);(150.996,0.00500501);(151.00333,0.002002);(151.01537,0.003003);(151.03343,0.00700701);(158.31866,0.003003);(162.1338,0.003003);(163.03253,0.004004);(164.01126,0.01101101);(165.01692,1.0);(166.01802,0.07507508);(166.02608,0.02302302);(167.02283,0.01301301);(176.01146,0.00500501);(177.01257,0.00600601);(177.19075,0.002002);(179.02415,0.002002);(179.03241,0.01201201);(179.04111,0.01401401);(180.03128,0.00600601);(180.04257,0.004004);(180.05067,0.004004);(183.04063,0.003003);(189.69179,0.004004);(191.03381,0.02402402);(192.03204,0.00600601);(195.04163,0.003003);(199.08081,0.004004);(202.98909,0.00500501);(209.05281,0.004004);(221.63646,0.003003);(242.04796,0.00500501);(242.05852,0.004004);(252.03447,0.002002);(266.29056,0.003003);(269.04111,0.01401401);(270.03223,0.003003);(270.04553,0.01501502);(271.05197,0.004004);(271.06122,0.004004);(283.13409,0.003003);(283.20688,0.00600601);(285.07446,0.72572573);(285.10513,0.003003)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.00326,0.04204204);(89.005,0.05305305);(91.01407,0.01201201);(91.0213,0.01301301);(91.05685,0.02002002);(92.73814,0.02102102);(93.03381,0.04404404);(94.00319,0.03103103);(95.01109,0.01301301);(97.03078,0.04804805);(106.00342,0.00900901);(108.02181,0.01301301);(117.03545,0.03803804);(119.0495,1.0);(120.04988,0.03803804);(120.05613,0.06106106);(142.03476,0.01001001);(158.0381,0.02102102);(172.04832,0.01101101);(218.45027,0.01401401)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(64.99902,0.00600601);(65.00199,0.01101101);(89.00055,0.02002002);(89.00754,0.00500501);(91.05358,0.00600601);(93.03363,0.08608609);(94.00443,0.01601602);(97.02832,0.05405405);(98.02868,0.00600601);(101.03317,0.00600601);(119.04796,0.83583584);(119.07973,0.00500501);(120.053,0.0970971);(121.02557,0.06106106);(121.99457,0.00700701);(122.00107,0.02002002);(136.01772,0.00800801);(145.02089,0.01201201);(145.0276,0.01401401);(149.9942,0.06606607);(151.03343,0.00700701);(164.01126,0.01101101);(165.01692,1.0);(166.01802,0.07507508);(166.02608,0.02302302);(167.02283,0.01301301);(177.01257,0.00600601);(179.03241,0.01201201);(179.04111,0.01401401);(180.03128,0.00600601);(191.03381,0.02402402);(192.03204,0.00600601);(202.98909,0.00500501);(242.04796,0.00500501);(269.04111,0.01401401);(270.04553,0.01501502);(283.20688,0.00600601);(285.07446,0.72572573)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.03281,0.04904905);(119.0489,0.11211211);(120.04971,0.00500501);(145.03059,0.00800801);(165.01732,0.52752753);(166.01639,0.01501502);(166.02196,0.04204204);(167.021,0.00600601);(191.03435,0.01801802);(285.07547,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(93.03307,0.05705706);(107.04939,0.15115115);(121.02845,0.07007007);(121.03358,0.05705706);(126.60931,0.1041041);(129.03175,0.14414414);(139.03447,0.06406406);(150.02272,0.06706707);(150.02899,0.06006006);(151.03836,0.07007007);(167.03262,0.06406406);(169.06209,0.0970971);(184.05943,0.07407407);(193.04524,0.26526527);(213.06429,0.07007007);(241.04388,0.09109109);(241.08838,0.07007007);(242.04143,0.23123123);(242.06052,0.42642643);(243.0806,0.07007007);(245.07439,0.18118118);(246.08574,0.06706707);(270.04324,0.1011011);(270.06125,0.08708709);(271.0564,0.08008008);(271.06967,0.06406406);(278.72705,0.06006006);(285.0592,0.08708709);(285.07925,0.21521522);(286.07422,0.2042042);(286.08862,0.05005005);(287.06589,0.18418418);(287.08841,1.0);(287.10202,0.43643644)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(119.051,1.0);(120.054,0.056);(121.03,0.023);(149.996,0.036);(165.02,0.148);(166.023,0.01)
LC-MS/MSLC-ESI-UNKNOWNNegativelowView Spectrum(165.02,0.038);(285.077,1.0);(286.08,0.113);(287.082,0.011)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(119.051,0.99);(120.054,0.058);(121.03,0.016);(145.029,0.011);(149.996,0.015);(165.02,1.0);(166.023,0.066);(191.036,0.012);(285.077,0.22);(286.08,0.029)
LC-MS/MSLC-ESI-UNKNOWNNegativehighView Spectrum(117.035,0.012);(119.051,1.0);(120.054,0.065);(121.03,0.017);(149.996,0.025);(165.02,0.022)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.002,0.011);(89.001,0.02);(93.034,0.086);(94.004,0.016);(97.028,0.054);(119.048,0.836);(120.053,0.097);(121.026,0.061);(122.001,0.02);(145.021,0.012);(145.028,0.014);(149.994,0.066);(164.011,0.011);(165.017,1.0);(166.018,0.075);(166.026,0.023);(167.023,0.013);(179.032,0.012);(179.041,0.014);(191.034,0.024);(269.041,0.014);(270.046,0.015);(285.074,0.726)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(93.03307,0.05704698);(107.04939,0.15100671);(121.02845,0.0704698);(121.03358,0.05704698);(126.60931,0.10402685);(129.03175,0.1442953);(139.03447,0.06375839);(150.02272,0.06711409);(150.02899,0.06040268);(151.03836,0.0704698);(167.03262,0.06375839);(169.06209,0.09731544);(184.05943,0.0738255);(193.04524,0.26510067);(213.06429,0.0704698);(241.04388,0.09060403);(241.08838,0.0704698);(242.04143,0.23154362);(242.06052,0.4261745);(243.0806,0.0704698);(245.07439,0.18120805);(246.08574,0.06711409);(270.04324,0.10067114);(270.06125,0.08724832);(271.0564,0.08053691);(271.06967,0.06375839);(278.72705,0.06040268);(285.0592,0.08724832);(285.07925,0.2147651);(286.07422,0.20469799);(286.08862,0.05033557);(287.06589,0.18456376);(287.08841,1.0);(287.10202,0.43624161)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(93.033,0.057);(107.049,0.151);(121.028,0.07);(121.034,0.057);(126.609,0.104);(129.032,0.144);(139.034,0.064);(150.023,0.067);(150.029,0.06);(151.038,0.07);(167.033,0.064);(169.062,0.097);(184.059,0.074);(193.045,0.265);(213.064,0.07);(241.044,0.091);(241.088,0.07);(242.041,0.232);(242.061,0.426);(243.081,0.07);(245.074,0.181);(246.086,0.067);(270.043,0.101);(270.061,0.087);(271.056,0.081);(271.07,0.064);(278.727,0.06);(285.059,0.087);(285.079,0.215);(286.074,0.205);(286.089,0.05);(287.066,0.185);(287.088,1.0);(287.102,0.436)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(91.052,0.015);(111.042,0.018);(119.048,0.076);(123.042,0.015);(147.045,0.284);(148.048,0.03);(167.034,0.568);(168.037,0.064);(287.093,1.0);(287.143,0.013)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.012492,0.00009625);(50.026875,0.00009644);(50.404254,0.00011079);(50.636929,0.00009929);(50.712693,0.0000856);(50.770048,0.0001274);(50.825694,0.00007053);(50.917241,0.00008227);(51.132125,0.00007564);(51.200088,0.0001082);(51.265908,0.00007279);(51.608171,0.00007602);(52.318534,0.00011554);(52.775531,0.00008704);(53.062684,0.00012391);(53.709891,0.00008879);(54.057963,0.00007391);(54.152069,0.00009584);(54.383684,0.00006887);(54.727803,0.00009029);(55.651259,0.00007803);(55.655727,0.00012022);(55.706968,0.00006261);(56.182703,0.00013186);(56.273115,0.00007196);(56.732135,0.00006645);(57.384933,0.00009586);(59.012485,0.07073607);(60.015804,0.00068074);(60.375961,0.00012007);(60.427207,0.00011424);(60.947928,0.00010425);(61.531467,0.00007261);(61.751724,0.00011056);(61.914433,0.00007036);(61.987011,0.04953167);(62.452468,0.00009054);(62.880343,0.00012647);(62.899043,0.00011923);(63.032048,0.00012015);(63.261861,0.00007684);(63.370405,0.0000768);(63.407711,0.00008191);(63.466896,0.00013069);(63.906727,0.00007117);(63.961088,0.00643379);(64.473098,0.00007809);(65.00193,0.01959496);(65.332247,0.00008488);(65.485429,0.0000754);(65.902757,0.00010283);(65.996915,0.00013402);(66.031413,0.00005923);(66.601302,0.00011056);(67.24716,0.00008836);(68.245333,0.00006042);(68.276504,0.00010401);(68.399394,0.00010849);(68.55114,0.00011955);(69.057994,0.00007604);(70.056407,0.00007925);(71.012549,0.00012616);(71.606375,0.00008007);(71.614166,0.00010921);(72.894893,0.00008698);(72.991748,0.0002071);(73.508876,0.00011225);(73.748754,0.00011806);(73.95354,0.00011068);(74.127636,0.00010773);(74.212397,0.00010429);(75.00755,0.00011172);(76.683494,0.00012025);(76.933066,0.00008187);(77.939097,0.00010213);(78.21807,0.00010316);(78.957666,0.0011396);(78.960127,0.00006909);(78.984595,0.02067045);(79.638099,0.00006767);(79.953532,0.00027483);(79.956041,0.02250807);(80.004085,0.00010586);(80.949885,0.00007458);(80.963821,0.00395592);(81.033314,0.00011618);(81.21562,0.00010999);(81.608809,0.0001201);(81.95182,0.00010427);(83.277381,0.00007264);(83.63604,0.00012627);(84.162115,0.00010995);(84.785668,0.00006903);(85.020423,0.00007521);(85.161203,0.00010063);(85.615329,0.00006848);(86.837921,0.00006815);(87.007544,0.00018419);(88.898496,0.00008069);(89.001962,0.00179295);(89.292521,0.00011085);(91.017591,0.00277114);(91.854086,0.00013347);(91.930025,0.00018064);(92.919903,0.00006361);(93.033295,0.10127366);(93.938986,0.00010214);(94.036624,0.00579823);(94.0396,0.00008391);(94.932412,0.00010164);(94.979515,0.03034786);(96.209917,0.00007815);(96.225829,0.00010779);(96.837055,0.00007866);(96.958836,0.03818807);(96.97533,0.00036462);(96.978562,0.00012585);(97.006861,0.00007354);(97.028202,0.01912212);(97.343157,0.00007779);(98.031702,0.00015595);(98.508492,0.00010738);(98.717393,0.00010832);(98.876088,0.00009003);(98.954645,0.00024812);(100.764128,0.00008343);(100.895097,0.00010399);(102.428132,0.00009943);(103.743576,0.00007958);(106.22088,0.00006767);(106.587502,0.00008955);(107.012884,0.00008132);(107.049376,0.000159);(110.112888,0.00011415);(110.956715,0.00326959);(110.97449,0.00071141);(111.007243,0.00007578);(111.547377,0.00008204);(111.971628,0.00010596);(112.700432,0.00008376);(112.948775,0.00007763);(112.973526,0.00011814);(114.976896,0.00007708);(116.65003,0.00009043);(116.758213,0.00010322);(116.794563,0.0000873);(116.964576,0.00012668);(117.55042,0.00009553);(117.807488,0.00010111);(118.517097,0.00010727);(119.049005,0.39620283);(119.39968,0.00010406);(120.051871,0.02900886);(120.059465,0.00013193);(121.028253,0.01746676);(121.204015,0.00008953);(121.326743,0.00010432);(125.023179,0.00024391);(125.096643,0.00008682);(125.936223,0.000085);(125.961324,0.00007892);(127.43991,0.00008389);(128.455378,0.00011408);(130.523013,0.0001123);(130.587672,0.0001317);(133.537429,0.00011609);(134.090155,0.00011171);(135.043964,0.00301529);(135.207213,0.00012997);(135.850336,0.00011012);(135.917457,0.00019229);(136.015442,0.00010324);(137.578669,0.00012656);(138.2369,0.00012313);(138.787019,0.00012363);(138.91685,0.00009248);(139.038925,0.00290605);(139.625392,0.00011211);(142.979643,0.00030101);(144.130358,0.00007128);(144.287361,0.00008475);(144.525795,0.00008348);(145.028396,0.0079615);(147.483125,0.00008859);(148.155689,0.00007562);(149.106565,0.00011758);(149.454571,0.00011814);(149.772429,0.00012276);(149.994716,0.00897145);(151.002642,0.00733631);(152.893776,0.00007813);(152.916479,0.00072256);(154.562485,0.00007842);(157.457258,0.00007163);(158.615466,0.00010817);(158.745792,0.00009762);(158.879905,0.00010219);(158.937506,0.00008915);(160.457026,0.00010961);(160.989392,0.00007568);(162.446221,0.00011258);(162.583833,0.0000773);(162.892705,0.00010221);(163.076655,0.00008365);(164.010591,0.00677394);(165.018305,0.45419805);(165.956431,0.00009623);(166.021634,0.04158292);(167.022755,0.00206688);(167.130648,0.00008301);(167.903789,0.0009557);(167.989705,0.00008881);(169.0132,0.00010873);(172.095002,0.00008552);(172.491305,0.00014008);(172.69537,0.00009544);(172.836206,0.00007334);(172.953383,0.00551994);(174.991693,0.00019204);(177.01844,0.00020072);(177.055778,0.00009586);(178.755503,0.00010335);(178.997691,0.0004798);(179.034126,0.01072473);(179.407581,0.0001255);(180.038471,0.00009433);(180.737379,0.00010657);(181.910754,0.00021209);(183.011306,0.0084938);(183.029305,0.00132021);(183.102105,0.00012514);(183.138336,0.00011628);(184.001008,0.00851235);(184.019473,0.00024747);(184.503456,0.00114095);(185.013883,0.00006956);(186.012374,0.00010272);(187.039457,0.00021745);(187.977054,0.00093579);(188.637576,0.00012205);(188.984729,0.00075947);(189.396399,0.0000822);(189.955984,0.00049979);(191.034174,0.0079894);(191.996751,0.00008702);(192.325214,0.00007505);(193.062897,0.0016004);(194.01141,0.00008308);(194.927281,0.00288901);(196.000185,0.00008308);(196.840923,0.00007595);(197.027222,0.00060525);(197.90211,0.01334337);(197.91212,0.00032673);(198.034561,0.0005597);(198.469667,0.00008268);(199.005572,0.0000824);(199.1697,0.0002456);(199.876076,0.00206757);(206.643892,0.00011764);(207.011532,0.00510107);(207.96694,0.00217712);(208.015394,0.00008792);(210.006088,0.00011613);(210.900107,0.00023883);(212.848358,0.0000874);(214.899619,0.00354033);(215.011566,0.00009814);(215.034818,0.00011208);(216.01033,0.00011481);(216.670712,0.00026058);(216.678258,0.00023503);(216.691753,0.00148445);(216.705662,0.00092931);(216.708538,0.00101443);(216.719862,0.00085046);(216.729224,0.00039723);(216.735637,0.00033314);(217.002607,0.00150153);(219.010715,0.00009108);(219.065676,0.00077017);(219.607308,0.00008198);(221.081434,0.00780956);(221.155519,0.00011243);(221.95854,0.00011351);(223.074494,0.00010832);(223.298207,0.00008351);(225.221486,0.00009733);(226.066624,0.00008573);(228.920651,0.00040199);(229.050168,0.00008281);(229.923531,0.00049257);(230.894909,0.00423185);(231.099628,0.0000921);(231.304894,0.00011483);(231.890277,0.00026472);(232.874093,0.001489);(232.975112,0.00160799);(233.740197,0.00011746);(234.870525,0.00008481);(240.670773,0.0001273);(241.08545,0.00106947);(241.713454,0.00009791);(241.775993,0.00009678);(242.058379,0.00089581);(242.625556,0.00011218);(245.045478,0.00030714);(246.474986,0.00012519);(246.872189,0.00020087);(249.040154,0.00010952);(250.771363,0.00009366);(251.027581,0.00089404);(251.278077,0.00051639);(251.52812,0.00015091);(252.042599,0.00073526);(254.097591,0.00009081);(254.849219,0.00012318);(257.136875,0.00011554);(259.267951,0.00009499);(260.89298,0.00025977);(261.699545,0.00261458);(262.03398,0.00107561);(262.095358,0.00261799);(262.366049,0.00026401);(262.597422,0.0001714);(264.160069,0.00035963);(265.049727,0.00008745);(265.147876,0.02124928);(265.253837,0.00048942);(265.574237,0.00008402);(266.151222,0.00178103);(267.066643,0.00141221);(267.107147,0.00012376);(267.144982,0.00009364);(268.037724,0.07120883);(269.041638,0.01326525);(269.106086,0.0001306);(269.121817,0.01896162);(269.212332,0.00268232);(269.248463,0.02176934);(270.053662,0.00155965);(270.125202,0.00119519);(270.252132,0.00323389);(271.06082,0.00026051);(271.227971,0.00120237);(272.637279,0.00019166);(272.837916,0.00026576);(273.038956,0.0002616);(273.23935,0.00010221);(275.168769,0.00573036);(276.110946,0.00011882);(276.171769,0.00038535);(276.876233,0.00039469);(277.836555,0.00011018);(279.163377,0.0042204);(279.23278,0.0033586);(280.166987,0.00008156);(280.236893,0.0000954);(281.121408,0.00047575);(281.248527,0.03965466);(282.251813,0.00735678);(282.995037,0.00150799);(283.061116,0.06546174);(283.110551,0.0020738);(283.137129,0.0180344);(283.236459,0.00131044);(283.264221,1.0);(284.064776,0.0123749);(284.140588,0.00216147);(284.267645,0.19706046);(285.076955,0.04461245);(285.270671,0.02138224);(285.539783,0.00012802);(286.043218,0.00014725);(286.080677,0.01052877);(286.293364,0.00024739);(286.968888,0.00180035);(287.038658,0.00056065);(287.083311,0.00018151);(288.352218,0.00011217)
LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.402379,0.00030223);(50.666385,0.00024074);(51.052757,0.00024647);(51.730639,0.00022111);(51.731137,0.00024234);(51.731381,0.00024506);(52.633869,0.00026664);(52.681572,0.00030086);(52.766415,0.00025559);(53.712228,0.00023204);(54.714072,0.00027714);(54.738684,0.00019584);(55.168945,0.00021652);(55.384368,0.00016202);(55.530863,0.00020902);(55.938525,0.00027473);(56.376663,0.00023574);(56.965536,0.0394943);(57.070677,0.00286054);(57.682437,0.00024755);(57.88052,0.00026678);(58.027166,0.00027646);(58.06586,0.00067082);(58.867568,0.00019804);(59.049967,0.00066048);(59.171558,0.00025859);(59.188423,0.00029408);(59.270316,0.00018115);(60.797665,0.00029112);(60.878345,0.00023201);(60.940907,0.00027334);(61.01138,0.94001872);(61.146224,0.000161);(61.671025,0.00024352);(61.887972,0.00025348);(62.01078,0.00471625);(62.013145,0.00016578);(62.014721,0.0179897);(62.019209,0.02104581);(62.63147,0.00031834);(62.846908,0.00015978);(63.007185,0.04253984);(63.027066,0.00103328);(63.070804,0.00026845);(66.093827,0.00017999);(66.121592,0.00031578);(66.697167,0.0002351);(66.833666,0.00025286);(66.924934,0.000203);(67.403144,0.00029854);(69.204309,0.00017351);(69.232151,0.00017477);(69.319431,0.00026553);(70.065814,0.00101537);(70.658385,0.00025097);(70.958692,0.00304219);(70.981149,0.00549755);(71.378425,0.0003062);(71.930114,0.00025471);(71.952576,0.00231321);(72.937926,0.00070811);(73.285827,0.00029911);(73.659709,0.00029198);(73.896556,0.00025009);(74.267759,0.00017948);(74.328109,0.00025894);(74.417855,0.00025026);(74.931663,0.00057824);(74.976081,0.00488706);(77.514423,0.00017655);(77.917588,0.00022536);(78.647569,0.00018523);(78.778117,0.00018285);(78.897329,0.00022881);(79.021855,0.05252601);(79.823396,0.00031951);(80.050077,0.00499001);(80.749058,0.00035313);(81.070513,0.00019728);(84.950979,0.00025405);(85.040434,0.00023277);(85.101765,0.00022173);(85.151689,0.00026947);(85.614303,0.00025926);(85.649768,0.00017607);(85.998958,0.00025775);(86.025211,0.00027266);(86.13239,0.00026483);(86.975899,0.00198747);(87.194121,0.00023113);(88.076293,0.0153284);(88.289724,0.00019921);(88.457462,0.00020244);(88.463264,0.00024362);(88.991659,0.00064661);(89.060292,0.00544776);(89.147902,0.00018331);(89.861378,0.00017599);(90.948253,0.00062988);(92.155766,0.00019932);(93.698509,0.00021835);(94.083923,0.00021391);(94.386949,0.00027989);(95.067707,0.00015834);(95.086055,0.00027);(95.20188,0.00027459);(97.575733,0.00027071);(97.868888,0.00029071);(98.79558,0.00031902);(98.975807,0.05427374);(99.20877,0.00023402);(100.645539,0.00023629);(101.003619,0.00022946);(101.234146,0.00025697);(101.931277,0.00027145);(101.950311,0.00522284);(102.455162,0.00028335);(102.509838,0.00029042);(102.930484,0.00030298);(102.968503,0.00019331);(103.23307,0.00020306);(104.930793,0.0025403);(105.202105,0.00016462);(105.785038,0.00025378);(105.917493,0.00217589);(106.086591,0.00409108);(106.293405,0.00024774);(106.92633,0.00035727);(106.965648,0.00323022);(109.844548,0.0001675);(110.543077,0.00018317);(110.570607,0.00025585);(113.631899,0.00028699);(113.736203,0.00021138);(114.948461,0.00474332);(115.365123,0.00026332);(116.819306,0.00031084);(116.98615,0.02439554);(117.312051,0.00017376);(117.917269,0.00228051);(118.028429,0.00015469);(118.11506,0.00027768);(118.947676,0.09367494);(119.960981,0.00048067);(120.242415,0.00019383);(120.940538,0.00028961);(120.943866,0.00052268);(122.027436,0.00024951);(122.941052,0.028643);(123.447708,0.00017226);(123.939062,0.0015206);(124.936508,0.0098767);(124.975985,0.00050278);(125.146094,0.00027341);(125.160461,0.00016812);(126.200635,0.00027756);(128.002324,0.00024093);(129.62007,0.0002976);(130.719456,0.0002733);(130.982773,0.00017167);(131.172811,0.0002761);(131.961578,0.00025795);(132.958305,0.02035621);(133.085846,0.00156887);(133.948534,0.00839473);(134.382203,0.00021857);(134.919847,0.00421796);(134.94225,0.00563785);(134.956246,0.00031135);(134.978714,0.40836577);(134.99652,0.00317323);(135.116824,0.00026503);(135.360767,0.00028373);(135.92751,0.0066703);(135.948966,0.0011895);(135.956339,0.00018721);(135.966287,0.00031436);(135.98223,0.00459061);(136.920384,0.00071512);(136.95792,0.09120845);(136.974482,0.02270579);(137.011604,0.0012113);(137.928432,0.00032934);(137.961285,0.0003099);(138.952376,0.00497218);(138.97166,0.00827847);(139.631491,0.00020826);(140.950832,0.00085979);(144.537716,0.00017208);(144.857405,0.00018377);(144.958699,0.0003048);(146.918402,0.0003546);(146.976486,0.03185281);(147.033008,0.00022456);(147.044327,0.00027784);(147.974871,0.00586759);(148.208449,0.0002759);(148.470338,0.0002943);(148.971793,0.53520626);(148.994321,0.01292683);(149.965864,0.05052631);(149.972374,0.0123657);(150.951049,0.06581288);(150.967512,0.01788304);(150.972573,0.02354684);(151.943622,0.01354906);(151.969973,0.07629698);(151.998724,0.0002531);(152.930404,0.00026118);(152.944846,0.03604177);(152.951731,0.07921865);(152.967687,0.01949167);(152.989284,0.19783827);(153.938769,0.00596131);(153.949106,0.00150653);(153.959464,0.03421534);(153.966063,0.00357764);(153.992572,0.00064314);(154.941389,0.00652059);(154.94726,0.02693494);(154.957306,0.00059945);(154.968696,0.02779652);(154.975387,0.00017569);(154.985019,0.00920857);(155.954761,0.01346686);(156.94424,0.00171238);(156.964132,0.00022795);(156.982198,0.00211144);(157.952969,0.00026532);(158.903655,0.00022847);(158.953729,0.00071573);(162.94396,0.00031007);(162.951045,0.02849814);(162.966542,0.00169695);(163.027985,0.00059052);(163.911334,0.00025989);(163.943009,0.00018918);(163.958876,0.00768136);(164.951607,0.03393562);(164.966906,0.00026083);(164.986962,0.00194038);(165.938158,0.03286346);(165.949419,0.00454469);(166.946962,0.01281489);(166.967221,0.00027914);(166.982394,0.08475203);(167.00482,0.05643267);(167.934666,0.00016118);(167.953965,0.0057036);(167.976387,0.04829911);(168.961604,0.0215793);(168.982933,0.05987929);(169.000737,0.00120327);(169.954159,0.00018115);(169.973586,0.00018482);(169.980503,0.01339488);(170.955279,0.06521329);(170.963067,0.04241757);(170.977979,0.0280156);(170.999695,0.01406242);(171.96002,0.00061441);(171.970864,0.0002045);(172.285867,0.00030466);(172.952,0.01787464);(172.976085,0.00043985);(172.996241,0.00023376);(173.963194,0.00019432);(175.9589,0.01937941);(176.989243,0.03917433);(177.067369,0.00247367);(177.938216,0.02310667);(177.993066,0.00023784);(178.945871,0.00028068);(178.966643,0.00023121);(178.985927,0.00019049);(179.034015,0.00054814);(179.935232,0.00027674);(179.954113,0.0067509);(179.963659,0.01472505);(180.944128,0.00190471);(180.96148,0.03480974);(180.982391,0.00026861);(181.706974,0.00034382);(181.915393,0.00023587);(181.938236,0.00020956);(182.032706,0.0002848);(182.96219,0.03850922);(183.948992,0.01308088);(183.96083,0.01966687);(184.957667,0.01596073);(184.970483,0.00029755);(184.978898,0.00081828);(185.01566,0.0048929);(185.949332,0.00040593);(185.964241,0.012041);(185.987556,0.0006571);(186.955637,0.00046903);(188.965906,0.02202579);(188.974289,0.00889059);(190.966295,0.06537828);(191.96445,0.02027837);(192.961554,1.0);(193.106892,0.00030008);(193.468713,0.00020396);(193.963717,0.05122358);(194.962646,0.14366106);(194.999789,0.03703875);(195.937352,0.00196064);(195.949011,0.0176862);(195.959862,0.08334028);(196.003444,0.00077024);(196.170006,0.00017463);(196.267154,0.00017146);(196.331969,0.00028204);(196.959854,0.07290621);(196.995731,0.0002498);(197.014983,0.02428835);(197.653129,0.00021);(197.947256,0.00024904);(197.956478,0.0003065);(197.964506,0.00143829);(197.974274,0.03840617);(198.016104,0.00107726);(198.955388,0.01509877);(199.012122,0.00224398);(199.948694,0.00057945);(200.954583,0.00325366);(201.619682,0.00032692);(201.973285,0.00649266);(202.429938,0.00029504);(202.989808,0.00042493);(204.583753,0.00026094);(204.962242,0.00677825);(205.075012,0.00049803);(205.987471,0.00047208);(206.977701,0.02271836);(207.054274,0.00113093);(207.647461,0.00020308);(207.985657,0.00123892);(208.976798,0.03175796);(209.933948,0.00054129);(209.964442,0.0058863);(209.975398,0.01225641);(210.566152,0.00026505);(210.954887,0.00036913);(210.972184,0.50535235);(211.962384,0.00017321);(211.974577,0.02938168);(212.933772,0.00938405);(212.956034,0.00776738);(212.972904,0.21085062);(212.992301,0.12828594);(213.010492,0.00069837);(213.946528,0.00741574);(213.970141,0.10735124);(213.995581,0.00328346);(214.272743,0.00028735);(214.953401,0.00028621);(214.969396,0.11500636);(214.988325,0.01108798);(215.025459,0.00387399);(215.946098,0.0016409);(215.96712,0.00394694);(215.985063,0.00532158);(216.758092,0.00458178);(216.773444,0.0036263);(216.782611,0.0045669);(216.801235,0.00062641);(216.965988,0.01645309);(216.985257,0.00220957);(218.965064,0.00280782);(219.174659,0.00192844);(223.98004,0.0162674);(224.987803,0.00658521);(225.01121,0.0003221);(226.987367,0.00096682);(227.200812,0.00161123);(227.980268,0.00036572);(228.928904,0.00215994);(228.987284,0.00025553);(230.248073,0.00426071);(230.94581,0.00272589);(230.967258,0.0859697);(230.980513,0.00064766);(231.003156,0.00685995);(231.969122,0.0003023);(232.945682,0.00978178);(232.962967,0.00209049);(232.982038,0.00391174);(233.069728,0.00169389);(233.987492,0.00064161);(236.541365,0.00018007);(240.613033,0.0001974);(242.094864,0.00032705);(244.98315,0.00049968);(246.939706,0.01232265);(246.962908,0.00019592);(246.97935,0.00018672);(246.99557,0.000277);(248.938015,0.00046027);(248.977944,0.02899534);(250.956559,0.00418698);(251.08167,0.00022585);(256.263587,0.00104729);(256.6275,0.00028336);(262.133151,0.00020723);(263.116981,0.00168389);(265.939653,0.00029103);(266.981186,0.00025681);(270.975741,0.0020108);(271.140305,0.00032142);(273.166986,0.00785499);(274.27378,0.03796647);(274.97519,0.00078196);(275.277454,0.00330672);(277.273662,0.00034795);(281.91165,0.00020637);(287.146827,0.00072583);(288.289674,0.00174999);(289.867386,0.00028443);(290.947293,0.00131294)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.291879,0.00039147);(50.507658,0.00048763);(50.741946,0.00058821);(50.981557,0.0005109);(51.141629,0.00044452);(51.61268,0.00055034);(51.657934,0.00035174);(51.716157,0.00033356);(51.760548,0.00048347);(52.410569,0.00054056);(52.550166,0.00048786);(52.579207,0.00030643);(52.870696,0.00039919);(52.888292,0.00028653);(53.295987,0.00038552);(53.384927,0.00034633);(53.720651,0.00036889);(53.755362,0.00028068);(53.77147,0.00031765);(53.995742,0.00030764);(54.028097,0.00040717);(54.049097,0.00028833);(55.963062,0.00032569);(56.153684,0.0004254);(56.939194,0.0003198);(57.473468,0.00033932);(57.974372,0.00029862);(58.471119,0.00028446);(58.954267,0.00045904);(59.012487,0.13362761);(59.046429,0.00042538);(59.252468,0.00030227);(59.482454,0.00023659);(59.569502,0.00027208);(59.914531,0.00036597);(60.015854,0.00027769);(60.022735,0.00036339);(60.290008,0.00025623);(60.47896,0.00025002);(60.594048,0.00042961);(60.70088,0.00055532);(60.886514,0.00034678);(61.735373,0.00046693);(61.796033,0.00029768);(61.987018,0.10378934);(62.408001,0.00028633);(62.469069,0.00030059);(62.614062,0.00028216);(62.730118,0.00029736);(62.746016,0.00050702);(63.465037,0.00044725);(63.480984,0.00055139);(63.961067,0.02013061);(64.491994,0.00043532);(64.912749,0.00053887);(65.001944,0.10603774);(65.36553,0.00046885);(65.467832,0.00053607);(65.969323,0.00030629);(66.005266,0.00145455);(66.438315,0.00030852);(67.934135,0.00059813);(68.096493,0.00053779);(68.420748,0.00044467);(69.550563,0.00039541);(70.033954,0.00029328);(72.147322,0.00031544);(72.847254,0.00045107);(73.746656,0.00033476);(73.795922,0.00058913);(74.536089,0.00038916);(76.034884,0.00030145);(77.391585,0.00038034);(77.921102,0.00041692);(78.273793,0.00047841);(78.495842,0.00030914);(78.647257,0.00038052);(78.957717,0.00216871);(78.984563,0.0385624);(79.40745,0.00064878);(79.956032,0.08106028);(80.664221,0.00070558);(80.963798,0.01247995);(81.644037,0.00041842);(81.751829,0.00059439);(81.951633,0.00078445);(82.343087,0.0003077);(82.41277,0.00032293);(83.325051,0.00042525);(83.367739,0.00043445);(83.771568,0.000323);(84.505605,0.00047023);(85.080309,0.00035307);(85.779439,0.0004079);(86.253494,0.00046916);(86.410152,0.00039427);(86.962293,0.0002687);(88.506441,0.00034395);(88.851617,0.00024629);(89.001923,0.01846833);(91.017592,0.02003987);(91.731824,0.00049445);(91.845975,0.00036165);(91.966631,0.00029244);(92.745774,0.00040377);(93.033301,0.13703633);(94.03659,0.00432744);(94.970893,0.00043124);(94.979535,0.06921711);(95.012312,0.00033388);(95.049137,0.00039834);(95.610417,0.00034455);(96.540188,0.00031429);(96.751674,0.0005008);(96.958836,0.14417146);(97.028175,0.09930616);(97.031534,0.00032205);(98.031505,0.00117292);(98.121192,0.00044098);(98.954471,0.00169758);(99.227677,0.00043998);(99.326126,0.00047101);(103.063782,0.00028895);(103.228737,0.00031694);(103.37915,0.00048773);(107.012804,0.00085315);(107.734532,0.00047463);(109.907853,0.0004329);(110.838756,0.00069715);(110.95671,0.00308498);(110.973964,0.00029015);(112.650877,0.00038372);(112.927088,0.00057946);(113.084276,0.0005916);(117.000935,0.00026472);(117.033715,0.00139956);(117.614786,0.00045765);(119.048984,1.0);(119.987527,0.00039917);(120.051957,0.07388757);(121.028246,0.05758601);(121.999951,0.00085318);(122.031533,0.00034396);(122.308407,0.00033627);(122.522113,0.00029174);(124.611084,0.00045912);(126.66304,0.00047538);(129.530509,0.00035321);(130.854538,0.00046201);(130.942481,0.00030032);(131.561419,0.00039243);(131.611618,0.00053028);(132.088722,0.00047486);(135.043982,0.00178005);(135.275984,0.00034558);(135.917799,0.00032449);(136.015266,0.00119375);(136.987211,0.00033134);(137.6804,0.00036041);(138.167401,0.00027678);(139.038719,0.0009955);(139.449516,0.00027644);(140.181567,0.00056647);(140.424479,0.0002931);(140.835515,0.0004838);(141.577487,0.00038402);(144.512201,0.00036818);(145.02828,0.00457532);(145.513426,0.00036426);(146.032061,0.00054871);(146.66051,0.00028227);(147.796098,0.00034214);(149.008522,0.00043078);(149.188718,0.00034701);(149.453768,0.00027746);(149.994678,0.04148621);(151.002686,0.01044872);(152.010362,0.00094066);(152.761284,0.00038348);(152.916587,0.00422684);(157.092872,0.00030415);(159.797645,0.00042022);(160.209446,0.00031386);(161.419721,0.00066982);(162.396903,0.00040403);(163.051969,0.00138915);(164.010528,0.02014129);(165.018388,0.45783403);(165.130315,0.00040832);(166.000334,0.00034638);(166.021702,0.03693149);(167.280821,0.00040345);(167.732752,0.00044072);(167.903824,0.00143787);(169.283124,0.00034058);(170.003368,0.00048333);(170.213979,0.00046169);(171.244479,0.00034331);(171.305263,0.00028372);(172.953427,0.00565869);(176.993048,0.00071634);(177.018346,0.00031758);(177.157062,0.00038357);(179.034282,0.01063185);(182.379525,0.00029752);(183.011346,0.12678884);(183.734956,0.00046794);(184.001013,0.02335854);(184.019141,0.01823384);(184.502624,0.00221309);(184.800449,0.00030997);(185.007555,0.00129296);(186.091487,0.00032094);(187.039408,0.00051456);(187.790362,0.00038232);(190.326219,0.00034087);(191.034471,0.00146826);(193.062774,0.00060366);(193.187508,0.00041082);(194.927383,0.0015553);(197.027036,0.01436902);(197.902219,0.02229117);(198.034817,0.00573648);(198.12842,0.0003325);(199.876029,0.00482406);(206.003704,0.00036344);(207.011574,0.00929701);(207.368016,0.00047257);(209.925962,0.00042323);(212.031892,0.00036627);(212.051342,0.00038234);(212.961749,0.00036517);(213.788754,0.00037659);(214.899555,0.0010389);(214.92909,0.0003755);(216.374735,0.00035566);(216.671476,0.00083826);(216.685613,0.0050695);(216.692868,0.00731439);(216.704876,0.00274064);(216.712383,0.00792319);(216.725117,0.00313204);(216.731895,0.00110427);(217.003937,0.00042903);(220.020069,0.00047341);(221.081057,0.00252005);(227.036225,0.00057477);(229.436007,0.00037859);(229.697629,0.00031925);(229.998255,0.00029172);(230.783214,0.00050166);(230.894662,0.00335763);(231.763608,0.0003943);(232.874045,0.00088753);(240.378345,0.00042008);(241.049839,0.00086179);(242.0582,0.00132779);(243.008035,0.00043618);(245.54132,0.0003305);(247.456503,0.00040895);(252.042799,0.00081353);(253.767457,0.0002853);(265.147796,0.0058657);(265.25348,0.00203014);(267.067132,0.00029076);(268.037642,0.20136183);(269.041798,0.03961008);(269.121547,0.01361906);(269.248025,0.00615688);(269.956407,0.00027932);(270.045299,0.00036417);(275.169216,0.00097048);(279.161643,0.00039137);(281.248453,0.01306194);(282.899008,0.00030791);(282.994828,0.00071118);(283.061209,0.02659584);(283.110348,0.00071818);(283.13702,0.01841841);(283.264108,0.56567159);(284.064203,0.00049157);(284.140908,0.00059282);(284.26756,0.10908867);(284.355335,0.00030343);(285.076818,0.00111224);(285.270628,0.00589771)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.203892,0.00023217);(50.776941,0.00025415);(50.960485,0.0004901);(50.995518,0.000359);(51.363566,0.00020205);(51.509581,0.00038994);(51.522519,0.00021876);(51.963669,0.00027742);(52.565812,0.00025094);(53.770369,0.00026699);(53.793467,0.00021498);(54.348898,0.0005273);(54.777136,0.00021779);(55.127143,0.00034569);(55.471948,0.0003707);(56.20997,0.0003306);(56.336346,0.00044235);(56.368256,0.00028865);(56.376409,0.00028736);(57.033279,0.00022912);(57.430439,0.00022068);(57.461878,0.00036878);(59.012491,0.1070568);(59.31145,0.00032436);(59.400549,0.00028745);(59.564102,0.00020541);(60.220546,0.00019997);(60.426525,0.00027584);(60.625825,0.00030439);(61.00443,0.00037061);(61.527135,0.00039067);(61.709363,0.00022764);(61.720872,0.00033286);(61.987017,0.09822261);(61.999294,0.00063175);(62.223352,0.00023898);(62.336234,0.00027752);(62.378397,0.00026399);(62.408816,0.00025669);(62.939447,0.0002495);(63.022672,0.00668878);(63.073447,0.00037467);(63.303861,0.00048373);(63.588201,0.00026268);(63.961101,0.03294115);(64.004628,0.0003747);(64.565712,0.00019324);(65.001953,0.19366601);(65.056195,0.00022247);(65.544749,0.00024209);(65.752841,0.00020231);(65.796464,0.00037162);(65.938433,0.00021267);(65.956808,0.00034486);(65.997357,0.00056861);(66.005277,0.00367594);(66.278744,0.0003167);(66.738857,0.00045406);(67.055795,0.00021703);(67.659774,0.00027217);(67.999925,0.00019546);(68.645039,0.00049879);(68.996827,0.00114707);(69.77958,0.00044125);(70.005214,0.00019634);(72.071473,0.00024356);(72.601454,0.00024474);(73.028352,0.00026334);(73.823384,0.00031902);(74.196304,0.00048626);(74.807214,0.00041045);(75.644839,0.0003387);(76.453475,0.00034315);(76.861663,0.00045812);(76.965176,0.00028113);(76.978462,0.00106776);(77.638955,0.0002237);(77.819224,0.00032505);(77.911071,0.00028591);(77.958067,0.0002658);(77.98441,0.00030114);(78.119048,0.00024608);(78.566133,0.00035785);(78.957744,0.00245602);(78.98458,0.01757088);(79.956031,0.14405325);(79.958639,0.00103538);(80.025618,0.0002459);(80.160344,0.00046394);(80.963856,0.0143968);(80.966189,0.00023688);(81.951793,0.00286102);(82.376149,0.00033581);(82.702663,0.0003415);(83.012503,0.00393271);(83.149122,0.00031956);(83.483908,0.00033615);(83.581435,0.00023467);(83.651193,0.00026282);(83.85742,0.00049718);(84.408835,0.00044431);(84.83269,0.00029936);(84.859397,0.00024401);(85.601772,0.00028164);(86.465052,0.00027653);(86.596866,0.00026686);(87.552794,0.00024563);(87.84054,0.00040566);(87.931199,0.00030715);(88.466358,0.00036086);(89.001964,0.05864044);(89.057541,0.00046357);(89.870793,0.0004041);(89.924619,0.00060581);(90.0053,0.00067795);(90.167011,0.00022553);(91.017621,0.03752625);(91.054312,0.00022267);(91.145457,0.00023361);(93.004149,0.00042965);(93.030202,0.00054534);(93.033291,0.08228289);(93.516393,0.0004024);(94.004729,0.006229);(94.036764,0.00065219);(94.133526,0.00024966);(94.979496,0.05426893);(96.182118,0.00032608);(96.284707,0.00036319);(96.958831,0.1559485);(97.028205,0.09054898);(97.217939,0.00050584);(98.031305,0.00070865);(98.098154,0.00039834);(98.954667,0.00206264);(99.044209,0.00031674);(99.392287,0.00025575);(100.666823,0.00040142);(101.47583,0.00025294);(101.668073,0.0003527);(101.78715,0.00021117);(101.872305,0.00038098);(106.068708,0.00058456);(106.605117,0.00033547);(106.764432,0.00024883);(106.917285,0.00023457);(107.012564,0.00993217);(107.552854,0.00044113);(108.020414,0.0097166);(109.999632,0.00078603);(110.570921,0.00027301);(110.956777,0.00252354);(110.974448,0.00076477);(111.007431,0.00032256);(112.712594,0.00035853);(112.951463,0.00022782);(113.756701,0.00025346);(114.03631,0.00028119);(116.679603,0.0003234);(117.033401,0.02249238);(119.02437,0.00030817);(119.049037,1.0);(119.59536,0.00056262);(119.987308,0.00042856);(120.051912,0.0755234);(120.23996,0.00037432);(120.427539,0.00047646);(121.028287,0.03608443);(121.999624,0.00311295);(122.775853,0.00043679);(123.966516,0.00025703);(124.015427,0.00355677);(125.591698,0.00045822);(125.598571,0.00026056);(126.569286,0.000245);(127.684049,0.00037732);(128.193267,0.00038226);(128.220344,0.00051058);(128.276554,0.00035393);(128.378659,0.00029113);(129.589392,0.00043903);(132.403938,0.00045589);(132.454092,0.00039727);(132.562048,0.00033645);(134.491176,0.00028243);(135.043981,0.00297448);(136.015534,0.00493125);(136.770855,0.00035684);(138.012115,0.00058417);(138.570559,0.00028414);(139.038627,0.00057024);(139.382395,0.00028134);(142.109095,0.00032978);(142.81393,0.00034627);(143.049065,0.00415668);(143.38007,0.00028355);(144.029523,0.00028361);(145.02845,0.0011039);(145.42394,0.0002803);(145.913111,0.00051001);(146.809339,0.0003062);(147.050654,0.00049501);(147.363107,0.00029577);(148.015573,0.00230546);(148.712019,0.00022166);(149.008385,0.00157853);(149.994739,0.04879766);(150.865243,0.00046582);(150.996854,0.00026078);(151.002783,0.00910978);(152.010424,0.00069312);(152.500333,0.00022508);(152.91658,0.0114899);(157.272973,0.0004842);(157.856761,0.00031706);(158.036334,0.00032015);(159.271819,0.00046644);(162.170717,0.00057909);(162.491569,0.00036226);(164.010503,0.00261448);(165.018335,0.04165048);(166.022045,0.00069339);(166.038266,0.00026772);(166.909681,0.00026738);(167.903881,0.00360163);(168.022455,0.00029809);(170.003259,0.00757894);(172.953258,0.00033174);(175.075318,0.00024028);(175.622526,0.00025762);(175.666035,0.00030766);(176.009378,0.00023205);(177.018182,0.00080745);(180.056879,0.00039843);(180.154169,0.00041965);(183.01127,0.47347024);(184.000798,0.00448286);(184.015163,0.02085235);(184.018889,0.02293584);(184.998584,0.00040925);(185.007244,0.01677917);(185.015554,0.00047785);(187.691908,0.0002816);(188.010509,0.00025329);(190.197441,0.00031638);(192.207685,0.00038116);(193.233509,0.00029655);(193.606128,0.00024008);(194.229551,0.00026594);(197.027188,0.07121821);(197.9021,0.00738564);(198.034325,0.00418374);(199.023248,0.00033607);(199.876195,0.00200476);(202.31268,0.00028512);(206.003829,0.00026074);(207.011699,0.00213112);(207.02382,0.00025458);(208.855262,0.00025113);(208.942205,0.00047456);(209.026854,0.00068507);(210.540394,0.00030684);(211.040352,0.0032665);(211.314759,0.00025729);(212.04719,0.00032923);(213.039326,0.00056598);(213.227467,0.00027811);(214.486118,0.00026771);(215.066446,0.00029992);(215.871836,0.00033691);(216.008812,0.0009717);(216.192235,0.00038481);(220.5602,0.00095996);(220.575406,0.00074731);(220.588079,0.0014446);(220.605125,0.00170497);(220.619594,0.00106727);(220.63046,0.00079325);(220.65785,0.00029197);(221.835959,0.00043527);(223.042043,0.0006921);(224.288103,0.00031403);(225.058693,0.00149248);(225.116396,0.00046054);(225.893421,0.0002581);(232.193624,0.0002726);(234.375245,0.00028358);(238.964431,0.00025322);(239.034872,0.00815631);(239.074068,0.00185437);(240.042273,0.00851721);(247.89616,0.00021907);(249.181576,0.00024347);(250.529357,0.00027798);(252.500661,0.00048174);(254.289454,0.00036472);(256.328736,0.00028625);(260.525651,0.00027212);(267.029999,0.00032793);(267.079079,0.00064796);(267.105924,0.00030517);(268.037829,0.07632823);(269.042813,0.01541823);(270.483562,0.00026413);(275.737268,0.00030367);(279.506143,0.00024469);(281.341906,0.00029429);(283.109532,0.00031703);(287.038357,0.00098099);(289.562298,0.00029774);(290.001614,0.00030345)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.836136,0.00051634);(51.344037,0.00054785);(51.830869,0.00028767);(51.953101,0.00035892);(52.077348,0.00063394);(52.673481,0.0006496);(52.948163,0.00060312);(54.61821,0.00066776);(54.887482,0.00031759);(55.041576,0.0004843);(55.227065,0.0004276);(55.551352,0.0005548);(55.621627,0.00050113);(55.935246,0.00036495);(55.980866,0.00063419);(56.965556,0.10809208);(57.022037,0.00051116);(57.070649,0.00536949);(57.595827,0.00052818);(58.065882,0.00122956);(58.50931,0.00055972);(58.741956,0.00062317);(59.049858,0.00041681);(59.918422,0.00051122);(60.619081,0.00034123);(60.916907,0.00048536);(61.0114,1.0);(61.737321,0.00059099);(61.784071,0.0004846);(61.813243,0.00046554);(61.832237,0.00073393);(61.948125,0.0004666);(62.010765,0.00342227);(62.014746,0.01591891);(62.019199,0.02953336);(62.249003,0.00033079);(62.422341,0.00050313);(62.896659,0.00050435);(63.007196,0.0462759);(63.027034,0.00144636);(63.253759,0.00045197);(63.340933,0.00029796);(64.174262,0.00042698);(64.410449,0.00053639);(64.514312,0.0005049);(64.962341,0.00024762);(68.500664,0.00057459);(68.970306,0.00047156);(69.757547,0.00040018);(69.815989,0.00031498);(70.065819,0.00192857);(70.495664,0.00026973);(70.958537,0.03055838);(70.981127,0.0154312);(71.086255,0.00094757);(71.37924,0.00043106);(71.817707,0.00029291);(71.93006,0.00104936);(71.952561,0.01249401);(72.544123,0.0006255);(72.915689,0.00060437);(72.93783,0.00609881);(73.9569,0.00114205);(74.931548,0.00616087);(74.97603,0.0077954);(75.657387,0.00048032);(77.0719,0.00072764);(79.021815,0.04048396);(79.453327,0.00028982);(79.530934,0.00058543);(80.050094,0.0194358);(81.110509,0.0002721);(81.310248,0.00035398);(81.372321,0.00068558);(81.71957,0.00059089);(82.286999,0.00049021);(82.987875,0.00030605);(83.234805,0.00054885);(84.012883,0.00064053);(84.295173,0.0004548);(84.500006,0.0004625);(85.819774,0.00062102);(85.955018,0.0003279);(86.012243,0.00049833);(86.855783,0.00064858);(86.975956,0.00318425);(87.140702,0.00055038);(87.649027,0.0006862);(87.906922,0.00050823);(88.076199,0.01103294);(88.622509,0.00026684);(88.93725,0.00071249);(88.969067,0.00041158);(88.99144,0.00068665);(89.035483,0.00042025);(89.060288,0.00069438);(89.480199,0.00039586);(89.854937,0.00036733);(89.858085,0.00037559);(89.940422,0.00127363);(89.971189,0.00060857);(90.948248,0.00661979);(91.253342,0.00074681);(91.763687,0.00050944);(92.730212,0.00049232);(93.497257,0.00045263);(93.632857,0.00056321);(94.004143,0.00046672);(94.516326,0.000722);(94.540723,0.00050521);(95.499281,0.00032552);(97.252604,0.00031604);(98.040096,0.00060228);(98.238516,0.00050565);(98.424414,0.00064937);(98.546081,0.00053074);(98.975783,0.0875704);(99.426019,0.00037035);(99.675565,0.00062305);(99.985287,0.00064554);(101.531735,0.00048028);(101.950282,0.02030964);(102.948174,0.00030179);(103.111054,0.00052281);(103.225827,0.00030644);(103.778256,0.00052126);(103.92439,0.00144495);(103.945608,0.00036436);(104.020514,0.00067564);(104.576897,0.00046849);(104.930742,0.00611328);(105.917361,0.00738161);(106.086594,0.00302835);(106.926294,0.0006971);(106.965536,0.00238557);(108.462317,0.00055516);(109.686625,0.00062172);(109.995428,0.00049733);(112.113018,0.00068927);(113.951013,0.00036319);(114.434311,0.00047913);(114.948481,0.00062947);(115.325512,0.00054737);(116.00571,0.00057655);(116.968453,0.00055507);(116.986169,0.04488268);(117.152182,0.0007383);(117.917247,0.00364204);(118.023008,0.00038342);(118.350078,0.00057141);(118.947639,0.12270168);(119.313476,0.00040689);(119.955911,0.00060224);(119.9605,0.00318181);(119.965309,0.00070317);(120.940713,0.00766367);(122.510026,0.00066236);(122.941099,0.04929234);(123.938925,0.00304368);(124.936522,0.01743299);(124.976072,0.0007949);(125.299584,0.00034237);(125.436177,0.00037422);(128.341354,0.00041217);(128.381898,0.00032763);(130.962795,0.00087292);(131.961361,0.00284488);(132.940427,0.00079401);(132.958334,0.05983);(133.94849,0.01409728);(134.428274,0.00037443);(134.919947,0.01050016);(134.942274,0.00755829);(134.949489,0.00037535);(134.956641,0.00505341);(134.978798,0.31260585);(134.996575,0.00766195);(135.927638,0.0102836);(135.956646,0.00308197);(135.966399,0.00412962);(135.982258,0.00209542);(136.666626,0.00040465);(136.920238,0.00325109);(136.958043,0.1287413);(136.974581,0.01022031);(137.011709,0.00154175);(137.323709,0.00063748);(137.635139,0.00035291);(137.928216,0.00119645);(138.753369,0.00034708);(138.951832,0.00500134);(138.961525,0.00039715);(138.971785,0.00064815);(139.92341,0.00030227);(140.950894,0.00133063);(141.052059,0.00038364);(144.74498,0.00059859);(144.958422,0.00034154);(145.793819,0.00048034);(145.798915,0.0005697);(146.976497,0.04867374);(147.032703,0.00035457);(147.974662,0.00448212);(148.97187,0.81752785);(148.994133,0.00121593);(149.875339,0.00052687);(149.965934,0.02920312);(149.972311,0.01707152);(150.95116,0.05682301);(150.967802,0.06995299);(151.943601,0.00267751);(151.959098,0.00518416);(151.970065,0.10441566);(152.944888,0.0273158);(152.951748,0.12118361);(152.968008,0.02312324);(152.989276,0.15336096);(153.938612,0.00411851);(153.95945,0.12140406);(153.966321,0.01314461);(154.145376,0.00049903);(154.941197,0.00277001);(154.947204,0.04302372);(154.957226,0.0065366);(154.968761,0.04357794);(154.985093,0.0024059);(155.954761,0.05145692);(156.045414,0.00056157);(156.944261,0.00057744);(156.964292,0.00101661);(157.952101,0.00309838);(160.935297,0.00043152);(161.133015,0.00050893);(161.997215,0.00061348);(162.950922,0.01076932);(162.966,0.0119649);(163.028,0.0020589);(163.712468,0.00028594);(163.958095,0.00046325);(164.951516,0.0088491);(164.986892,0.0046441);(165.043208,0.000337);(165.938211,0.01940344);(165.94976,0.00070634);(166.946891,0.00161833);(166.982405,0.14022608);(167.00503,0.02453507);(167.538066,0.00043011);(167.953616,0.00050968);(167.976418,0.03466706);(167.983919,0.00148818);(168.93641,0.00062772);(168.96174,0.01468279);(168.982993,0.04736139);(169.980651,0.01976456);(170.057677,0.00057819);(170.955281,0.04708801);(170.963118,0.07271692);(170.978258,0.01555637);(170.999913,0.00641794);(171.971266,0.01066315);(172.602216,0.00063819);(172.952182,0.00587306);(172.958539,0.00520768);(172.976389,0.00087756);(174.175918,0.00053069);(175.285069,0.00037054);(175.942309,0.00049178);(175.958662,0.00260102);(176.989366,0.01157805);(177.938168,0.04770736);(178.946395,0.00112044);(179.953927,0.00148538);(179.963619,0.0017897);(180.961718,0.02032088);(180.997584,0.00074103);(181.371445,0.00053265);(181.937555,0.00053079);(182.715577,0.00055121);(182.95138,0.00029299);(182.962121,0.01059318);(183.949364,0.00324232);(183.960539,0.00338325);(184.957743,0.00126912);(185.949203,0.01251862);(185.964574,0.00209799);(186.707375,0.00038019);(186.947041,0.00546786);(187.8025,0.00057715);(187.944538,0.00108119);(188.965948,0.00988856);(188.974305,0.02002629);(189.041172,0.00031447);(189.877281,0.00052312);(189.997872,0.00080792);(190.966312,0.01305043);(191.964313,0.00088366);(192.961646,0.30070384);(193.963962,0.01214812);(194.189392,0.00032136);(194.46122,0.00032691);(194.962416,0.02605109);(194.999883,0.01181607);(195.948944,0.05293257);(195.959854,0.01587845);(196.082728,0.00032217);(196.347344,0.00052292);(196.960307,0.01635307);(197.015187,0.00937514);(197.929996,0.00056862);(197.94828,0.00037651);(197.97456,0.0166715);(198.946597,0.00209968);(199.949315,0.00164665);(201.972355,0.00044351);(203.504025,0.00037289);(204.963028,0.00069743);(206.977749,0.01105211);(207.05336,0.00049267);(208.976868,0.0043994);(209.466554,0.00054782);(209.976253,0.00035453);(210.972216,0.15890526);(211.735808,0.00062335);(211.975092,0.00278856);(212.956503,0.00057908);(212.972716,0.04284412);(212.992726,0.02937755);(213.958459,0.00055803);(213.970418,0.02700744);(214.970226,0.02276873);(214.989019,0.00047592);(215.85989,0.00034417);(215.984819,0.00090519);(216.752309,0.00622665);(216.764461,0.00904527);(216.776736,0.00725982);(216.785508,0.00333545);(216.967153,0.00055349);(217.973876,0.00065836);(222.905701,0.00056271);(223.357538,0.00033349);(225.111601,0.00033933);(226.407633,0.00056298);(226.969137,0.00053114);(230.966914,0.02166204);(231.971382,0.00042369);(232.94632,0.00096961);(239.502628,0.00037401);(246.939513,0.00107909);(248.152585,0.00036981);(248.977275,0.00350505);(249.694289,0.00039052);(255.154443,0.00054821);(262.644081,0.00071824);(263.549372,0.00050781);(265.187855,0.00050721);(267.528814,0.00036897);(270.210672,0.00036451);(274.273727,0.00289495);(278.886048,0.0004434);(281.626497,0.00064174);(283.937008,0.00048701);(284.879992,0.0003155);(284.951492,0.00058426)
LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.984629,0.0005425);(51.442734,0.00104334);(52.647612,0.00072178);(53.157013,0.00097769);(53.416013,0.00078192);(53.62228,0.00047732);(54.348504,0.00082894);(54.463635,0.00056294);(54.587214,0.00108372);(54.755626,0.00094129);(55.015923,0.00093784);(55.034913,0.00085426);(55.498736,0.00094689);(55.935172,0.06620323);(56.053218,0.00114959);(56.062955,0.00117993);(56.089856,0.00071626);(56.942966,0.00627073);(56.965556,0.55936735);(57.070665,0.0151049);(57.42459,0.00103291);(57.934271,0.00151871);(57.935563,0.0741961);(58.746108,0.00110813);(58.933402,0.00370211);(58.961405,0.00108441);(59.28177,0.00069845);(59.404159,0.00102091);(59.930984,0.02045502);(60.191204,0.00099074);(60.533744,0.00053591);(60.76333,0.00062777);(60.958396,0.00620045);(61.011404,1.0);(61.038923,0.00104119);(61.809867,0.00087997);(62.010754,0.0024929);(62.014738,0.00671862);(62.01921,0.08826345);(62.462311,0.00056103);(63.007204,0.041188);(63.00871,0.00058398);(63.02705,0.0550677);(63.207677,0.00118547);(63.812455,0.00083944);(63.998661,0.00128896);(64.674446,0.00085556);(65.023426,0.00095379);(65.253731,0.00091844);(65.307228,0.00086536);(67.254607,0.00099162);(68.963249,0.02317638);(69.961597,0.00222236);(70.065807,0.00449829);(70.942429,0.00414716);(70.958546,0.54491163);(70.981121,0.07753303);(71.647447,0.00053878);(71.793712,0.0005898);(71.82704,0.00131273);(71.929976,0.01880994);(71.952559,0.13023355);(71.958965,0.00542643);(72.665409,0.00113568);(72.792119,0.0007208);(72.937804,0.22379952);(72.940016,0.00111456);(72.958906,0.00694286);(73.930314,0.0005034);(73.938206,0.00188521);(73.946041,0.00046198);(73.956801,0.05782311);(74.284765,0.00087402);(74.657499,0.00059147);(74.877367,0.00052618);(74.931564,0.11681717);(74.95429,0.00059885);(74.976046,0.0130773);(75.717123,0.00106409);(75.936073,0.00341877);(75.946008,0.0545798);(75.98134,0.00116176);(76.928562,0.02213852);(77.941421,0.01770023);(78.022244,0.00062231);(78.599342,0.00082666);(78.783765,0.00087627);(79.010271,0.00070975);(79.021815,0.05615558);(80.050091,0.0349853);(80.598827,0.00096702);(80.696339,0.00090412);(81.006664,0.00063929);(81.858842,0.00051998);(82.259523,0.00101903);(82.761847,0.00101311);(83.438693,0.00083537);(84.528842,0.00050765);(84.650401,0.00120239);(84.880759,0.00099901);(86.345527,0.00087933);(86.953318,0.00432983);(86.965478,0.000933);(86.973602,0.00048788);(86.975963,0.00073015);(87.100624,0.00082521);(87.266661,0.00083803);(87.385508,0.00092612);(87.906977,0.0360966);(87.909745,0.00052528);(87.951707,0.00134343);(88.076294,0.00327873);(88.245554,0.00116029);(88.914888,0.00629629);(88.937382,0.04614009);(88.969006,0.09690053);(88.971637,0.0007467);(88.991545,0.00981463);(89.940414,0.02548806);(89.963137,0.00329519);(90.279959,0.00102174);(90.758996,0.00072201);(90.915131,0.00053033);(90.948211,0.13156291);(91.109543,0.00056988);(91.167167,0.00111896);(91.236235,0.000903);(91.496492,0.00088638);(91.967285,0.00358698);(92.050446,0.00098157);(92.791602,0.00069649);(92.942877,0.00089645);(93.298549,0.00075142);(93.956335,0.01867823);(94.222172,0.00097076);(95.199181,0.00096595);(95.675376,0.00076193);(95.951906,0.00234779);(96.302904,0.00086627);(96.412192,0.00053244);(97.274261,0.00059376);(97.78511,0.00090018);(98.356489,0.00103819);(98.97583,0.16944788);(99.66862,0.00089315);(100.089519,0.0009948);(100.991571,0.0019296);(101.339109,0.00082784);(101.453703,0.00069878);(101.950296,0.07502526);(102.14862,0.0008595);(102.212991,0.00124941);(102.75631,0.00093828);(102.915077,0.00930813);(102.930259,0.01371721);(102.948125,0.00663207);(102.968762,0.00058204);(103.924381,0.06572339);(104.930743,0.01690358);(104.963655,0.00891012);(105.122258,0.00098282);(105.913787,0.00062715);(105.917348,0.04881951);(105.928382,0.00099732);(105.942601,0.00058514);(105.956417,0.00069604);(106.925909,0.00479819);(106.947648,0.00102083);(106.965643,0.00365266);(107.276307,0.00076584);(107.292991,0.00109638);(107.950798,0.0030417);(108.092646,0.00083445);(108.42183,0.00085041);(108.626853,0.00092223);(108.958542,0.00590262);(109.476517,0.00092875);(112.105077,0.00095747);(115.030035,0.00097495);(115.320447,0.00126955);(116.743371,0.00107238);(116.909429,0.00472107);(116.986128,0.08909454);(117.917122,0.02147861);(118.925033,0.04502212);(118.947738,0.1521319);(119.001613,0.00076052);(119.242428,0.00112025);(119.960585,0.01975877);(120.02183,0.00098644);(120.940593,0.08969113);(122.364525,0.00122627);(122.931144,0.00076691);(122.941066,0.10031708);(123.928471,0.0009232);(123.938873,0.01496614);(124.93647,0.04048351);(124.976014,0.00129973);(125.960962,0.0006022);(127.298282,0.00090636);(127.468379,0.00054841);(128.986326,0.0005374);(129.394575,0.00056956);(130.665345,0.00074481);(130.963021,0.01656039);(131.240501,0.00088526);(131.433647,0.0005872);(131.961323,0.01755042);(132.519671,0.00075792);(132.958297,0.41925442);(132.963659,0.0128236);(133.948364,0.10030214);(133.961994,0.00084056);(134.919759,0.03792186);(134.94223,0.01070724);(134.956181,0.03729836);(134.978749,0.34026175);(134.99654,0.02127807);(135.927672,0.03239686);(135.949203,0.00068633);(135.956555,0.03662762);(135.966326,0.01355037);(136.248995,0.0008831);(136.520121,0.00092457);(136.920138,0.00646276);(136.935485,0.01548174);(136.958079,0.15310328);(136.97467,0.00818047);(137.011791,0.00759447);(137.922974,0.00098764);(137.927953,0.08116707);(137.961714,0.00076303);(137.970951,0.00223585);(138.925785,0.00519181);(138.935529,0.00359395);(138.951097,0.02958543);(138.971169,0.00126701);(139.923468,0.02778511);(140.128798,0.00064219);(140.951253,0.00151847);(141.969588,0.01162469);(144.957792,0.00114285);(145.423456,0.00129296);(146.976236,0.03863459);(148.550177,0.00084965);(148.971846,0.72810832);(149.960873,0.04265215);(149.97204,0.02359972);(150.49582,0.00060912);(150.951021,0.04960637);(150.968737,0.40422369);(150.97546,0.00359093);(151.959008,0.06544508);(151.969919,0.06379844);(151.999138,0.00090547);(152.930024,0.00353262);(152.945215,0.01156839);(152.952014,0.1217114);(152.959694,0.00069794);(152.968586,0.06971482);(152.98929,0.17403761);(153.938404,0.00563311);(153.959353,0.4564525);(153.966762,0.07070222);(154.946995,0.02715984);(154.957244,0.0483892);(154.963551,0.00493349);(154.968928,0.04029823);(154.984581,0.00108137);(155.454163,0.00390648);(155.954674,0.18806976);(156.94622,0.00228679);(156.954482,0.00189957);(157.446524,0.00109543);(157.9518,0.0189716);(159.952099,0.00107897);(161.849944,0.00081684);(162.129351,0.00084678);(162.259101,0.00060633);(162.965736,0.00826455);(163.597754,0.00061713);(164.459513,0.0064169);(164.986087,0.00292622);(165.665336,0.00113185);(165.938117,0.0346657);(166.982369,0.12288337);(167.971224,0.00418055);(167.976204,0.00491207);(168.936235,0.0165739);(168.961543,0.00952155);(169.980567,0.00752756);(170.231697,0.00054759);(170.955378,0.03543823);(170.963221,0.14877206);(170.97878,0.00358876);(170.999639,0.00187144);(171.586372,0.00124939);(171.971022,0.01045804);(172.943479,0.00067575);(172.952063,0.00257433);(172.958123,0.00125671);(172.988564,0.0007265);(176.346277,0.00090238);(177.938131,0.0631584);(178.945759,0.00100792);(181.37539,0.00082266);(183.948628,0.00304542);(185.399482,0.00101076);(185.949073,0.06636271);(186.937664,0.00258353);(186.946996,0.0654318);(187.944656,0.02018529);(188.965774,0.00457362);(188.974089,0.06001625);(190.69431,0.0007815);(191.137704,0.00069289);(192.961724,0.01503154);(195.948709,0.06457407);(198.947024,0.00124944);(199.947994,0.00058822);(201.432584,0.00087159);(203.642987,0.00058914);(205.14666,0.00107653);(206.978345,0.00256286);(207.053559,0.00055455);(207.481421,0.00114268);(210.179159,0.00058613);(210.636202,0.00091233);(210.971999,0.00964671);(212.920484,0.00089179);(213.485084,0.00116147);(214.125762,0.00063049);(215.1864,0.00096856);(220.70334,0.00094811);(220.713767,0.00535677);(220.731217,0.00409981);(220.741748,0.00429117);(220.747472,0.00384609);(220.763043,0.00162576);(223.495559,0.00117308);(225.848727,0.0006472);(234.337861,0.00107026);(241.002443,0.00054054);(244.991987,0.00097149);(246.610771,0.00055536);(256.662722,0.00074413);(256.77487,0.00125428);(257.176935,0.00095039);(257.485092,0.0012767);(259.083226,0.00100996);(261.305731,0.00057401);(276.140412,0.00082738);(277.994596,0.00116954);(281.143609,0.00076791)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.033,0.046);(119.048,0.109);(120.053,0.021);(165.018,0.505);(166.02,0.018);(166.025,0.029);(191.033,0.011);(285.076,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(65.001,0.028);(78.01,0.012);(89.003,0.042);(89.008,0.014);(93.033,0.021);(94.003,0.015);(97.028,0.102);(108.019,0.021);(117.032,0.012);(119.049,1.0);(120.051,0.075);(121.03,0.067);(121.052,0.01);(121.998,0.023);(136.016,0.023);(143.052,0.01);(149.993,0.063);(151.001,0.016);(165.019,0.081);(269.041,0.01)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(65.003,0.042);(89.005,0.053);(91.014,0.012);(91.021,0.013);(91.057,0.02);(92.738,0.021);(93.034,0.044);(94.003,0.031);(95.011,0.013);(97.031,0.048);(108.022,0.013);(117.035,0.038);(119.05,1.0);(120.05,0.038);(120.056,0.061);(142.035,0.01);(158.038,0.021);(172.048,0.011);(218.45,0.014)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(91.019,0.018);(93.033,0.09);(97.027,0.056);(108.02,0.011);(119.048,0.808);(120.052,0.079);(121.028,0.05);(121.998,0.021);(145.029,0.014);(149.993,0.045);(164.01,0.019);(165.017,1.0);(166.022,0.097);(179.031,0.011);(179.038,0.013);(285.075,0.69)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.033,0.049);(119.049,0.112);(165.017,0.528);(166.016,0.015);(166.022,0.042);(191.034,0.018);(285.075,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(65.002,0.027);(89.003,0.047);(91.018,0.022);(93.032,0.036);(93.036,0.011);(94.003,0.018);(94.008,0.014);(97.029,0.066);(119.049,1.0);(120.052,0.103);(121.029,0.038);(121.998,0.027);(136.016,0.02);(149.993,0.039);(165.018,0.094)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(61.006,0.012);(65.001,0.019);(80.022,0.011);(89.001,0.057);(91.019,0.016);(93.03,0.033);(93.034,0.083);(94.004,0.033);(97.027,0.019);(109.024,0.01);(117.033,0.047);(119.049,1.0);(120.05,0.098);(121.051,0.01);(121.997,0.015);(123.006,0.02)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(65.002,0.038);(91.018,0.011);(93.033,0.132);(94.003,0.025);(97.028,0.049);(97.037,0.01);(108.02,0.01);(119.048,0.904);(120.052,0.071);(121.027,0.053);(121.997,0.012);(149.993,0.044);(150.002,0.013);(164.006,0.018);(164.014,0.015);(165.017,1.0);(166.015,0.036);(166.022,0.049);(179.031,0.019);(191.03,0.024);(191.039,0.019);(270.053,0.014);(285.076,0.7)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.033,0.052);(119.049,0.096);(120.053,0.011);(165.018,0.542);(166.021,0.036);(166.028,0.016);(191.035,0.017);(285.076,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(65.002,0.027);(89.002,0.04);(91.022,0.015);(93.034,0.046);(94.004,0.026);(97.027,0.087);(108.019,0.013);(119.049,1.0);(120.053,0.093);(121.027,0.05);(121.997,0.031);(136.014,0.01);(149.994,0.074);(164.012,0.01);(165.012,0.013);(165.019,0.035);(180.056,0.01);(195.043,0.01)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(62.285,0.01);(65.003,0.011);(78.006,0.012);(89.003,0.039);(91.052,0.028);(93.034,0.071);(94.001,0.011);(94.007,0.01);(117.033,0.043);(118.039,0.011);(119.034,0.017);(119.048,1.0);(120.052,0.081);(120.104,0.01);(143.053,0.011);(150.006,0.012);(249.175,0.023)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(93.03,0.153);(93.074,0.01);(119.045,0.367);(119.144,0.016);(121.024,0.017);(165.014,0.693);(165.076,0.014);(165.124,0.012);(191.03,0.017);(285.071,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(64.996,0.02);(65.0,0.065);(65.005,0.012);(88.999,0.022);(91.014,0.012);(93.03,0.141);(97.025,0.098);(119.045,1.0);(119.109,0.011);(119.123,0.024);(119.14,0.012);(119.177,0.019);(121.025,0.047);(145.022,0.02);(149.99,0.033);(164.005,0.024);(165.014,0.734);(165.076,0.01);(165.095,0.013);(165.128,0.014);(165.158,0.013);(179.026,0.02);(191.024,0.023);(270.058,0.011);(285.069,0.065)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(79.021,0.012);(144.986,0.03);(147.037,0.012);(147.042,0.094);(147.05,0.013);(163.956,0.011);(167.031,0.112);(167.036,0.118);(208.912,0.011);(208.963,0.02);(208.976,0.014);(208.99,0.011);(209.004,0.033);(209.959,0.031);(254.967,0.012);(286.925,0.011);(287.016,0.145);(287.091,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(61.008,0.013);(61.01,0.022);(61.015,0.024);(62.02,0.022);(67.018,0.014);(79.02,0.032);(79.026,0.014);(84.955,0.013);(91.054,0.021);(95.049,0.013);(105.98,0.028);(107.046,0.01);(111.043,0.017);(119.042,0.016);(119.05,0.041);(123.042,0.012);(130.958,0.018);(133.951,0.01);(134.956,0.01);(134.972,0.013);(147.041,0.111);(147.045,0.362);(147.081,0.011);(147.096,0.012);(147.104,0.01);(147.134,0.01);(147.149,0.013);(150.944,0.012);(150.953,0.011);(162.955,0.01);(162.969,0.023);(163.964,0.012);(167.034,1.0);(167.092,0.028);(167.106,0.02);(167.119,0.011);(167.133,0.012);(167.147,0.021);(174.949,0.012);(176.943,0.013);(189.05,0.011);(190.939,0.018);(193.043,0.011);(208.911,0.014);(208.993,0.022);(209.002,0.185);(209.017,0.012);(209.044,0.014);(287.016,0.04);(287.076,0.028);(287.09,0.339);(287.136,0.012)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(52.944,0.014);(55.015,0.011);(55.053,0.04);(55.057,0.03);(55.932,0.012);(56.964,0.019);(56.969,0.021);(58.068,0.016);(58.961,0.011);(61.011,0.261);(61.015,0.019);(61.03,0.012);(61.056,0.01);(62.016,0.054);(62.019,0.012);(63.995,0.012);(65.023,0.012);(65.034,0.016);(65.037,0.02);(65.04,0.022);(65.057,0.014);(67.016,0.138);(67.018,0.204);(67.022,0.035);(67.042,0.016);(67.055,0.012);(68.024,0.035);(68.027,0.017);(68.032,0.011);(68.995,0.064);(68.999,0.055);(69.034,0.017);(69.039,0.015);(72.936,0.031);(72.94,0.012);(77.034,0.013);(77.038,0.049);(77.043,0.01);(78.01,0.016);(79.015,0.03);(79.019,0.021);(79.025,0.057);(79.05,0.023);(81.032,0.032);(81.056,0.01);(81.066,0.011);(81.094,0.012);(83.045,0.015);(83.051,0.016);(84.957,0.07);(84.961,0.033);(90.904,0.016);(91.05,0.117);(91.054,0.282);(91.057,0.103);(91.081,0.014);(91.086,0.012);(91.096,0.019);(91.104,0.011);(91.111,0.016);(91.139,0.011);(91.164,0.01);(95.044,0.038);(95.051,0.037);(96.021,0.036);(97.025,0.011);(98.465,0.014);(98.934,0.022);(98.97,0.014);(99.043,0.019);(100.91,0.021);(100.93,0.018);(100.938,0.012);(105.975,0.014);(107.01,0.027);(107.046,0.026);(107.053,0.022);(107.085,0.012);(108.019,0.016);(111.039,0.068);(111.044,0.127);(111.048,0.031);(111.058,0.013);(115.049,0.011);(118.918,0.015);(118.922,0.023);(118.928,0.017);(118.962,0.022);(119.047,0.368);(119.052,0.24);(119.061,0.014);(119.071,0.012);(119.095,0.034);(119.146,0.019);(120.982,0.019);(121.016,0.01);(121.026,0.014);(121.057,0.01);(123.004,0.012);(123.038,0.012);(123.042,0.018);(124.008,0.012);(124.015,0.046);(125.019,0.013);(128.923,0.011);(128.941,0.035);(128.952,0.01);(130.933,0.019);(130.941,0.013);(130.954,0.017);(130.986,0.069);(130.994,0.025);(131.011,0.01);(131.045,0.011);(131.956,0.015);(132.936,0.011);(132.946,0.012);(132.959,0.013);(134.918,0.016);(134.955,0.021);(134.966,0.011);(135.003,0.017);(135.011,0.013);(136.967,0.017);(137.019,0.026);(137.025,0.011);(137.094,0.012);(139.039,0.013);(143.04,0.011);(145.045,0.01);(145.078,0.01);(147.034,0.027);(147.044,0.079);(147.05,0.049);(147.067,0.018);(149.937,0.012);(152.006,0.038);(152.016,0.026);(155.844,0.011);(160.984,0.018);(164.871,0.011);(164.998,0.023);(167.028,0.083);(167.034,1.0);(167.074,0.044);(167.101,0.021);(167.127,0.017);(167.144,0.033);(167.156,0.016);(167.169,0.013);(167.183,0.014);(167.235,0.012);(170.063,0.021);(170.923,0.012);(181.065,0.013);(185.058,0.01);(193.048,0.013);(197.056,0.01);(206.822,0.011);(209.013,0.011);(229.043,0.044);(244.053,0.023);(244.071,0.021);(257.039,0.01);(272.056,0.01)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(64.999,0.11);(65.001,0.047);(78.004,0.012);(88.998,0.062);(91.016,0.012);(91.053,0.012);(93.027,0.011);(93.03,0.065);(93.996,0.02);(94.0,0.015);(97.024,0.055);(117.033,0.01);(119.045,1.0);(119.106,0.012);(119.124,0.012);(119.139,0.017);(119.151,0.014);(119.202,0.01);(120.048,0.012);(121.021,0.024);(149.989,0.012);(165.009,0.016)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back