precursor

Showing entry for Puerarin

Identification

PhytoHub ID
PHUB000231
Name
Puerarin
Systematic Name
Not Available
Synonyms
  • Daidzein 8-C-glucoside
CAS Number
Not Available
Average Mass
416.382
Monoisotopic Mass
416.110732224
Chemical Formula
C21H20O9
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
InChI Key
HKEAFJYKMMKDOR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.08e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.48
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
156.91
Refractivity
102.82030000000002
Polarizability
41.04829470712986
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.979192629201714
pKa (strongest acidic)
6.029875705606582
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavonoid C-glycosides
Direct Parent Name
Isoflavonoid C-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "C-glycosyl compounds", "Chromones", "Dialkyl ethers", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "C-glycosyl compound", "Chromone", "Dialkyl ether", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Isoflavonoid c-glycoside", "Isoflavonoid-8-c-glycoside", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(77.04011,0.01301301);(79.97394,0.01201201);(89.03425,0.01301301);(90.43811,0.01301301);(91.01482,0.01301301);(92.02271,0.01201201);(105.03303,0.16116116);(106.03113,0.01101101);(106.04075,0.01301301);(116.02877,0.01101101);(117.03355,0.1031031);(119.05088,0.01301301);(120.02295,0.02502503);(121.0304,0.01201201);(126.03886,0.01101101);(127.02183,0.01601602);(130.04601,0.01101101);(131.05014,0.01701702);(132.01854,0.16416416);(132.31822,0.01401401);(133.02826,0.51451451);(134.03181,0.06206206);(135.03191,0.01301301);(135.64566,0.01401401);(139.04915,0.01201201);(143.04697,0.02202202);(144.02106,0.01201201);(145.02391,0.02802803);(145.03032,0.01101101);(146.04094,0.02302302);(147.04132,0.01601602);(149.02495,0.13013013);(150.02278,0.01101101);(158.04021,0.03603604);(159.03923,0.01601602);(159.0479,0.01301301);(161.02364,0.03103103);(165.07162,0.04204204);(167.04807,0.01101101);(168.05418,0.01501502);(171.04472,0.02302302);(173.02621,0.01101101);(175.0591,0.01601602);(177.06216,0.01301301);(180.0562,0.06606607);(180.06259,0.05305305);(180.07495,0.02202202);(181.0573,0.02402402);(181.06531,0.02302302);(182.02576,0.01401401);(182.06395,0.02202202);(183.03926,0.02702703);(183.07178,0.02902903);(183.0808,0.01101101);(188.29256,0.01201201);(191.04581,0.01201201);(191.05719,0.01501502);(192.05553,0.01001001);(193.06291,0.11311311);(193.06976,0.11411411);(194.06689,0.10810811);(194.08118,0.01001001);(195.04143,0.07307307);(195.07422,0.02802803);(196.03627,0.02002002);(196.04477,0.04904905);(196.05457,0.11211211);(197.05797,0.01101101);(197.06599,0.01301301);(197.08003,0.02102102);(203.05493,0.01201201);(204.0527,0.04504505);(204.06013,0.01901902);(205.06271,0.03703704);(205.17465,0.01101101);(207.03618,0.01301301);(208.03789,0.01201201);(208.05402,0.21721722);(209.05968,0.2012012);(210.05699,0.05805806);(210.06723,0.05505506);(211.02904,0.01201201);(211.07722,0.01201201);(211.22304,0.01201201);(212.08136,0.01101101);(215.75719,0.01501502);(218.28798,0.01601602);(219.04605,0.02502503);(220.05412,0.05905906);(221.05963,0.19419419);(221.96402,0.01301301);(222.06586,0.55755756);(222.07433,0.16316316);(223.03899,0.25325325);(223.06035,0.03603604);(223.07535,0.26726727);(224.04764,0.36436436);(224.0739,0.03203203);(225.04996,0.05605606);(229.08113,0.02002002);(232.05008,0.02502503);(233.05591,0.01001001);(233.06612,0.01601602);(233.88214,0.01001001);(235.03667,0.01801802);(235.08112,0.01401401);(236.04355,0.03703704);(236.05762,0.03303303);(237.04672,0.09209209);(237.05591,0.24924925);(238.05974,0.05305305);(238.07349,0.03203203);(239.03264,0.01301301);(239.06453,0.05305305);(239.07532,0.14214214);(240.08073,0.01401401);(248.0554,0.01001001);(249.03711,0.01001001);(249.05103,0.01501502);(250.05649,0.04004004);(252.03365,0.01201201);(252.04984,0.03003003);(253.0472,0.10710711);(253.06102,0.05005005);(254.05389,0.01401401);(264.03424,0.01101101);(265.04776,0.01601602);(265.06552,0.01501502);(266.05984,0.03203203);(266.59833,0.01001001);(267.06467,1.0);(268.06531,0.11311311);(268.08463,0.01701702);(269.05576,0.02102102);(269.08316,0.02102102);(273.05136,0.01101101);(273.12738,0.03003003);(274.06207,0.01001001);(275.06219,0.01601602);(276.0397,0.01401401);(276.05264,0.01001001);(276.06451,0.01001001);(277.04648,0.04704705);(278.04813,0.02202202);(279.0683,0.01401401);(291.01941,0.01001001);(293.03253,0.01301301)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(56.05277,0.002002);(119.04435,0.002002);(121.02146,0.002002);(121.8604,0.002002);(122.18593,0.002002);(123.04697,0.003003);(129.07031,0.003003);(133.03,0.004004);(135.03462,0.003003);(145.02557,0.002002);(145.91798,0.002002);(147.05032,0.004004);(148.94392,0.002002);(149.01114,0.004004);(149.02037,0.003003);(155.04082,0.002002);(155.09105,0.002002);(155.12302,0.002002);(157.06139,0.002002);(159.04546,0.002002);(161.01775,0.004004);(161.05858,0.002002);(163.04224,0.00500501);(166.73834,0.003003);(167.07874,0.003003);(170.02695,0.001001);(170.03433,0.00600601);(173.0619,0.003003);(179.03688,0.002002);(179.04584,0.003003);(180.32657,0.002002);(181.05737,0.002002);(182.07848,0.003003);(183.08339,0.002002);(185.06004,0.002002);(189.03383,0.004004);(193.06511,0.002002);(194.94824,0.004004);(195.04805,0.002002);(195.07982,0.00500501);(197.02353,0.002002);(197.71974,0.003003);(200.53754,0.002002);(202.07184,0.002002);(211.07326,0.004004);(212.0928,0.002002);(216.66846,0.003003);(216.67578,0.002002);(221.05902,0.002002);(223.07295,0.003003);(223.08621,0.00600601);(224.07195,0.003003);(224.08334,0.002002);(224.28484,0.002002);(225.10468,0.003003);(226.05333,0.002002);(226.06458,0.004004);(227.03923,0.003003);(227.07736,0.002002);(231.0743,0.003003);(235.08356,0.002002);(236.06349,0.00500501);(237.0896,0.002002);(238.08025,0.002002);(239.06641,0.02102102);(239.07762,0.00600601);(239.85776,0.003003);(240.06042,0.004004);(240.07179,0.00800801);(240.08411,0.03003003);(241.07848,0.00500501);(241.09216,0.00800801);(241.11122,0.001001);(242.08148,0.003003);(242.10695,0.002002);(242.42854,0.002002);(247.08858,0.002002);(249.05231,0.001001);(251.04515,0.002002);(251.07556,0.003003);(251.1071,0.004004);(251.12524,0.002002);(252.11211,0.00700701);(253.0985,0.002002);(254.57866,0.002002);(255.06374,0.002002);(255.07663,0.00500501);(256.2023,0.002002);(259.23593,0.002002);(260.55627,0.002002);(261.42114,0.002002);(262.10358,0.002002);(263.06668,0.002002);(264.06165,0.002002);(264.09338,0.002002);(265.09302,0.003003);(266.93921,0.002002);(266.99704,0.002002);(267.02597,0.003003);(267.06583,0.24124124);(267.24936,0.002002);(267.83911,0.003003);(268.06485,0.07607608);(268.07709,0.09109109);(268.10117,0.002002);(268.37421,0.002002);(269.07776,0.03503504);(270.08087,0.00900901);(270.41016,0.002002);(273.59824,0.002002);(273.71292,0.002002);(276.97079,0.002002);(279.04242,0.004004);(279.0705,0.03003003);(279.10303,0.003003);(280.07578,0.00500501);(281.05887,0.003003);(281.07346,0.01901902);(281.08472,0.04004004);(282.07764,0.00500501);(282.1022,0.00500501);(283.04453,0.003003);(283.09662,0.002002);(284.52365,0.001001);(288.0864,0.002002);(289.07703,0.003003);(289.09082,0.002002);(290.06604,0.001001);(290.32031,0.001001);(291.0636,0.001001);(292.07312,0.01601602);(293.05682,0.003003);(293.08163,0.00600601);(293.09555,0.002002);(294.05228,0.002002);(294.97235,0.003003);(295.06049,0.00600601);(295.11752,0.002002);(296.06039,0.00500501);(296.78995,0.002002);(296.9686,0.002002);(297.03232,0.002002);(297.04044,0.00500501);(297.07507,0.38338338);(298.04648,0.002002);(298.07513,0.06006006);(298.08896,0.02802803);(299.0705,0.01301301);(299.08743,0.002002);(305.03748,0.002002);(305.05569,0.002002);(305.07672,0.004004);(306.0918,0.002002);(307.04242,0.00500501);(307.06503,0.004004);(307.09598,0.0960961);(307.11475,0.01401401);(308.0705,0.002002);(308.09933,0.01501502);(309.07803,0.00500501);(309.09238,0.00600601);(310.09406,0.002002);(310.11337,0.003003);(311.05249,0.003003);(311.06894,0.00500501);(311.09341,0.003003);(312.07083,0.002002);(314.45236,0.003003);(315.97232,0.002002);(317.1019,0.002002);(318.07306,0.004004);(318.58322,0.00500501);(319.03598,0.002002);(319.09595,0.002002);(319.92932,0.002002);(320.07321,0.003003);(320.94385,0.003003);(321.02969,0.002002);(321.07513,0.1001001);(322.06647,0.01401401);(322.08194,0.01201201);(323.07614,0.002002);(323.09848,0.003003);(323.108,0.004004);(324.09189,0.002002);(327.00238,0.003003);(327.08359,0.01201201);(327.09518,0.004004);(327.66028,0.002002);(328.06628,0.003003);(328.09479,0.004004);(329.09561,0.002002);(333.06836,0.01001001);(333.08698,0.002002);(334.07324,0.004004);(335.04669,0.002002);(335.08911,0.03403403);(335.10281,0.01401401);(335.20044,0.001001);(336.10361,0.004004);(338.06842,0.003003);(339.07608,0.002002);(339.1004,0.002002);(340.08801,0.003003);(345.06577,0.002002);(345.0838,0.00700701);(350.79544,0.002002);(350.86905,0.003003);(351.05371,0.003003);(351.07642,0.04304304);(351.08664,0.1011011);(351.22171,0.002002);(352.05792,0.004004);(352.08344,0.03003003);(352.86844,0.002002);(353.08932,0.004004);(354.09445,0.002002);(354.19006,0.002002);(356.16403,0.002002);(363.0564,0.00800801);(363.08017,0.03203203);(363.09549,0.04504505);(363.1644,0.002002);(364.04865,0.003003);(364.0621,0.003003);(364.08759,0.01501502);(364.09836,0.01101101);(364.31219,0.002002);(365.09625,0.00500501);(367.98727,0.002002);(371.92953,0.002002);(372.43262,0.002002);(375.65933,0.003003);(379.57932,0.002002);(381.064,0.002002);(381.09805,0.10510511);(381.20587,0.003003);(381.91425,0.002002);(382.09094,0.02202202);(382.10751,0.01001001);(382.59949,0.002002);(383.08459,0.002002);(383.10175,0.003003);(384.10187,0.004004);(389.16516,0.002002);(398.04459,0.002002);(399.01303,0.002002);(399.07397,0.00800801);(399.10547,0.15015015);(400.10431,0.03703704);(400.11679,0.01601602);(401.1174,0.002002);(401.68716,0.002002);(417.00662,0.002002);(417.03662,0.00700701);(417.06296,0.00800801);(417.11673,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(59.32944,0.002002);(71.01076,0.002002);(93.02908,0.002002);(116.03325,0.002002);(117.02827,0.002002);(117.03331,0.002002);(127.65416,0.004004);(133.02608,0.00500501);(133.03291,0.002002);(145.03317,0.002002);(149.02298,0.00600601);(157.71141,0.002002);(157.8996,0.002002);(159.83072,0.002002);(164.0416,0.002002);(180.06221,0.002002);(185.02646,0.002002);(192.04404,0.002002);(193.05283,0.004004);(193.06705,0.00600601);(195.03854,0.002002);(196.04193,0.001001);(197.62747,0.002002);(200.03903,0.002002);(204.06396,0.002002);(205.06438,0.004004);(205.42216,0.002002);(208.04559,0.002002);(208.05455,0.002002);(209.00238,0.003003);(209.06549,0.004004);(209.07352,0.004004);(210.06493,0.003003);(210.95551,0.002002);(211.07301,0.00800801);(212.04849,0.002002);(217.43005,0.002002);(220.04585,0.003003);(220.05585,0.00500501);(220.36696,0.002002);(221.06436,0.00600601);(222.06526,0.01001001);(223.0363,0.00800801);(223.06351,0.00800801);(223.0795,0.01001001);(224.04228,0.00600601);(224.05681,0.00900901);(224.077,0.004004);(225.05051,0.00500501);(228.99446,0.002002);(235.07837,0.002002);(236.04953,0.003003);(237.05524,0.01101101);(238.0569,0.00600601);(239.06335,0.00600601);(239.0741,0.00500501);(240.04083,0.002002);(240.06714,0.001001);(240.08183,0.00500501);(243.89034,0.002002);(248.43068,0.001001);(249.05583,0.002002);(250.06279,0.001001);(250.6926,0.002002);(251.77698,0.002002);(252.04184,0.003003);(253.05051,0.02902903);(254.05743,0.002002);(257.23404,0.002002);(259.07587,0.001001);(261.5943,0.001001);(263.06824,0.002002);(264.03592,0.002002);(264.05334,0.002002);(265.03583,0.002002);(265.052,0.01201201);(266.04321,0.002002);(266.06635,0.002002);(266.94177,0.001001);(267.06491,0.84384384);(267.1109,0.001001);(267.38632,0.002002);(268.06882,0.13413413);(268.44031,0.002002);(268.97556,0.001001);(269.07239,0.00800801);(269.08621,0.00500501);(276.50119,0.002002);(277.04852,0.0970971);(277.94388,0.002002);(278.05005,0.01001001);(278.06119,0.01401401);(279.05841,0.01501502);(279.06995,0.01001001);(279.7767,0.002002);(283.05521,0.002002);(284.0726,0.002002);(290.74567,0.002002);(291.05743,0.002002);(291.07504,0.002002);(292.06918,0.002002);(293.04288,0.01001001);(293.13736,0.002002);(294.85791,0.002002);(295.01257,0.004004);(295.06061,0.62062062);(295.09164,0.003003);(295.58884,0.001001);(296.0336,0.002002);(296.0632,0.12812813);(297.05795,0.01801802);(297.07483,0.00500501);(298.06149,0.002002);(303.06958,0.002002);(305.07162,0.002002);(307.05402,0.01201201);(307.06482,0.01401401);(307.08429,0.002002);(308.05087,0.002002);(308.06192,0.004004);(309.07352,0.003003);(312.05362,0.001001);(316.09125,0.002002);(319.05191,0.004004);(321.06866,0.003003);(323.04517,0.004004);(323.09109,0.001001);(325.06525,0.01101101);(325.08145,0.01001001);(326.05972,0.002002);(326.09052,0.002002);(327.67834,0.002002);(333.06763,0.002002);(337.08182,0.002002);(349.05984,0.002002);(352.10104,0.002002);(359.04321,0.002002);(361.07288,0.004004);(367.85205,0.002002);(374.01593,0.002002);(398.08289,0.001001);(398.62158,0.002002);(407.49759,0.002002);(409.133,0.002002);(413.98383,0.002002);(415.0542,0.003003);(415.10254,1.0);(415.15454,0.004004)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(221.06541,0.00600601);(222.06816,0.01201201);(223.073,0.01601602);(224.04597,0.01101101);(237.05573,0.00600601);(239.06322,0.00600601);(253.04938,0.02902903);(265.0462,0.00700701);(266.05478,0.01201201);(267.06494,1.0);(268.06842,0.17117117);(269.07117,0.01901902);(277.05051,0.09109109);(278.04749,0.00900901);(278.05667,0.01501502);(279.06812,0.00500501);(293.04977,0.00900901);(295.05966,0.17717718);(296.06006,0.03403403);(307.05798,0.02902903);(308.06671,0.00600601)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(267.06454,0.00800801);(295.05908,0.12512513);(296.0618,0.03303303);(415.10165,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(59.01371,0.04204204);(67.84115,0.01201201);(69.70445,0.01401401);(71.01007,0.01001001);(77.03429,0.01601602);(77.04077,0.05805806);(82.59642,0.01301301);(89.03709,0.06806807);(91.01784,0.05905906);(92.0248,0.01401401);(93.03166,0.07607608);(94.03522,0.01501502);(103.01643,0.01301301);(103.02258,0.01701702);(104.02709,0.03103103);(105.03336,0.25225225);(107.03642,0.01301301);(109.78358,0.01601602);(115.01329,0.01001001);(116.02422,0.01301301);(117.03409,0.20620621);(118.0344,0.01101101);(119.04233,0.02302302);(119.05158,0.05705706);(130.03809,0.01201201);(131.04552,0.01201201);(131.05406,0.01501502);(132.0204,0.39439439);(132.05362,0.01901902);(133.02855,0.61761762);(134.02763,0.09109109);(134.03546,0.04404404);(134.83842,0.01201201);(134.99782,0.01401401);(135.04308,0.01301301);(135.84473,0.01001001);(139.0537,0.01401401);(141.07622,0.01901902);(142.04733,0.01801802);(145.03087,0.09209209);(146.02985,0.02602603);(147.03734,0.02802803);(147.04547,0.02402402);(149.02122,0.20920921);(149.84569,0.01401401);(150.03374,0.01201201);(151.0546,0.02502503);(152.0556,0.01701702);(154.04225,0.01301301);(157.60294,0.01701702);(158.03792,0.02502503);(160.01666,0.01701702);(163.03603,0.01601602);(167.04749,0.01801802);(168.05452,0.01201201);(169.0666,0.05005005);(170.8557,0.01201201);(171.04475,0.01201201);(173.02397,0.02502503);(174.03375,0.01401401);(179.04674,0.03903904);(179.09335,0.01201201);(180.05368,0.07207207);(181.06204,0.01201201);(182.04216,0.01401401);(182.07158,0.01201201);(183.04207,0.02102102);(183.07983,0.03903904);(184.04076,0.01701702);(185.02151,0.01601602);(189.01645,0.01601602);(192.05249,0.01601602);(193.06458,0.21921922);(193.07214,0.06406406);(194.05873,0.01101101);(194.07336,0.11911912);(195.04517,0.12712713);(195.06694,0.03103103);(195.07753,0.1041041);(196.04814,0.02802803);(196.05775,0.02702703);(197.05255,0.03003003);(197.065,0.01901902);(203.05496,0.01401401);(204.05351,0.01601602);(204.06467,0.01401401);(205.06192,0.04004004);(205.07016,0.08608609);(205.08694,0.01201201);(206.04079,0.01201201);(206.07321,0.02602603);(208.05287,0.25625626);(208.06862,0.01401401);(209.05862,0.27127127);(209.06897,0.04504505);(210.03456,0.03103103);(210.07219,0.01301301);(211.03525,0.01301301);(211.07762,0.08208208);(211.08749,0.02302302);(213.0471,0.01501502);(217.06648,0.01401401);(218.33083,0.01201201);(219.04668,0.02902903);(220.0509,0.01201201);(220.06032,0.01201201);(221.04555,0.01201201);(221.0607,0.07907908);(221.22395,0.01201201);(221.60498,0.01601602);(222.06691,0.7007007);(223.03656,0.32632633);(223.07292,0.32932933);(223.09412,0.01201201);(223.23438,0.01401401);(223.59813,0.01001001);(223.8801,0.01001001);(224.04294,0.25225225);(224.05185,0.1001001);(224.0681,0.01401401);(224.08189,0.02102102);(225.04956,0.08008008);(225.06235,0.01601602);(225.07806,0.02802803);(227.83675,0.01801802);(228.06227,0.02402402);(229.07957,0.01201201);(231.07671,0.01601602);(232.05138,0.01301301);(234.0631,0.06606607);(235.03613,0.02202202);(235.04745,0.03203203);(235.07404,0.02802803);(236.04242,0.05205205);(236.05145,0.04104104);(237.05507,0.36736737);(238.05872,0.16316316);(238.07254,0.03403403);(239.06773,0.15415415);(239.08279,0.02502503);(239.23885,0.01301301);(240.06367,0.01101101);(240.07619,0.03203203);(241.03294,0.01301301);(241.3492,0.01401401);(247.04425,0.03103103);(248.04659,0.10610611);(249.05374,0.07007007);(250.06747,0.01301301);(251.02493,0.03803804);(251.04501,0.01901902);(252.03728,0.01401401);(253.01727,0.01301301);(253.04927,0.14614615);(254.04842,0.01801802);(255.05457,0.01301301);(263.03638,0.03803804);(265.04968,0.01201201);(266.04724,0.01201201);(266.06369,0.03703704);(266.08313,0.01001001);(267.06525,1.0);(267.26791,0.01101101);(268.06943,0.16716717);(269.06329,0.01601602);(269.07755,0.05505506);(270.07401,0.01001001);(273.04752,0.01501502);(274.0683,0.01201201);(276.04233,0.01401401);(277.04236,0.03803804);(277.05551,0.04004004);(279.06189,0.04504505);(279.07492,0.01001001);(279.18021,0.01401401);(291.02798,0.01001001);(293.03592,0.01201201);(293.04703,0.01601602);(303.0788,0.01201201)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.02798,0.01201201);(208.05147,0.00500501);(222.06598,0.00700701);(223.07323,0.02202202);(224.04388,0.00900901);(237.05595,0.00700701);(238.05833,0.00700701);(239.07309,0.00800801);(253.05077,0.03903904);(265.0499,0.01301301);(266.05664,0.01101101);(267.06522,1.0);(268.06754,0.22122122);(269.06772,0.01301301);(269.07956,0.01101101);(277.04919,0.1011011);(278.05325,0.01701702);(279.06833,0.01301301);(293.04523,0.00900901);(295.06039,0.2032032);(296.06403,0.03403403);(307.06183,0.02902903)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(132.02425,0.00500501);(133.02856,0.01101101);(160.95648,0.00600601);(196.04942,0.00500501);(204.06174,0.00500501);(205.06633,0.00700701);(209.05814,0.00800801);(222.06944,0.00800801);(223.03838,0.01201201);(223.06261,0.00600601);(223.07663,0.02202202);(224.0468,0.00700701);(224.05496,0.00700701);(224.07532,0.00600601);(237.05292,0.01601602);(238.06332,0.00800801);(239.06938,0.01701702);(249.05954,0.00800801);(253.05029,0.02202202);(265.04791,0.01501502);(266.04919,0.00800801);(267.06451,0.80980981);(268.06683,0.15615616);(268.07758,0.03203203);(269.06378,0.00500501);(269.07736,0.00800801);(277.05045,0.07607608);(278.05222,0.01401401);(279.0636,0.00900901);(279.073,0.00800801);(295.05978,0.64664665);(296.06296,0.14314314);(296.08572,0.00600601);(297.06351,0.01901902);(297.07553,0.01001001);(307.05862,0.02402402);(325.07297,0.01201201);(326.07275,0.00500501);(415.10321,1.0);(415.13614,0.00600601)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.02579,0.00700701);(210.06476,0.00500501);(221.05988,0.00600601);(223.07362,0.01401401);(223.0802,0.00600601);(237.0486,0.00600601);(238.06267,0.01201201);(239.07108,0.02102102);(253.05046,0.04004004);(254.05336,0.00900901);(265.05167,0.00700701);(266.0528,0.00500501);(267.06516,1.0);(268.06854,0.20520521);(269.07187,0.02302302);(277.05127,0.09409409);(278.05203,0.02802803);(293.04468,0.01301301);(295.06049,0.20620621);(296.05573,0.01601602);(296.06839,0.01101101);(297.0679,0.01601602);(307.05869,0.01801802);(308.06885,0.00700701)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(149.02298,0.00600601);(193.06705,0.00600601);(211.07301,0.00800801);(220.05585,0.00500501);(221.06436,0.00600601);(222.06526,0.01001001);(223.0363,0.00800801);(223.06351,0.00800801);(223.0795,0.01001001);(224.04228,0.00600601);(224.05681,0.01001001);(225.05051,0.00500501);(237.05524,0.01101101);(238.0569,0.00600601);(239.06335,0.00600601);(239.0741,0.00500501);(240.08183,0.00500501);(253.05051,0.02902903);(265.052,0.01201201);(267.06491,0.84384384);(268.06882,0.13413413);(269.07239,0.00800801);(277.04852,0.0970971);(278.05005,0.01001001);(278.06119,0.01401401);(279.05841,0.01501502);(279.06995,0.01001001);(293.04288,0.01001001);(295.06061,0.61961962);(296.0632,0.12812813);(297.05795,0.01801802);(307.05402,0.01201201);(307.06482,0.01401401);(325.06525,0.01101101);(325.08145,0.01001001);(415.10254,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.02579,0.01001001);(133.03183,0.00600601);(208.05286,0.00800801);(209.05876,0.02102102);(222.06335,0.01001001);(223.03618,0.00800801);(223.06001,0.00500501);(223.06725,0.01901902);(223.07573,0.00900901);(224.03824,0.00600601);(224.04726,0.02102102);(224.06604,0.00600601);(237.05243,0.01001001);(238.06194,0.01601602);(239.07115,0.01101101);(253.05002,0.03003003);(265.0484,0.02102102);(266.06802,0.00900901);(267.06519,0.7977978);(268.069,0.17017017);(269.07153,0.02002002);(277.04935,0.08408408);(278.05655,0.01901902);(295.06027,0.68568569);(296.06345,0.13713714);(297.06519,0.00500501);(297.07849,0.00900901);(307.0574,0.03003003);(309.07199,0.00700701);(325.06177,0.00800801);(325.0759,0.00700701);(338.07031,0.00900901);(415.10297,1.0);(415.15189,0.00600601)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(267.06378,0.00500501);(295.05966,0.12612613);(296.06262,0.02702703);(415.10223,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(51.15964,0.02102102);(59.00922,0.01601602);(67.01968,0.00900901);(78.04665,0.01701702);(89.00638,0.01301301);(89.04067,0.02902903);(90.04375,0.00900901);(91.01968,0.01801802);(93.03207,0.02002002);(95.00992,0.01401401);(103.01171,0.01401401);(103.01982,0.01201201);(104.02925,0.03303303);(105.0332,0.23023023);(106.03203,0.01001001);(106.03941,0.04104104);(106.16695,0.00900901);(116.02666,0.01201201);(117.0306,0.12312312);(117.03606,0.07107107);(118.0359,0.04304304);(119.04683,0.02002002);(119.05208,0.04204204);(120.0187,0.01101101);(120.05669,0.02202202);(121.02865,0.01501502);(129.04025,0.01001001);(130.04454,0.04104104);(131.01357,0.01701702);(131.0457,0.01101101);(132.02026,0.32532533);(133.02786,0.73873874);(134.03104,0.01401401);(134.03822,0.00900901);(135.00217,0.01101101);(135.01068,0.03403403);(135.01454,0.01201201);(135.03694,0.02402402);(143.04289,0.01301301);(143.05159,0.00900901);(145.02039,0.02602603);(145.02855,0.04304304);(145.04164,0.01001001);(146.0265,0.01001001);(146.03648,0.04104104);(147.03654,0.01001001);(148.04254,0.01001001);(149.02187,0.11911912);(150.17285,0.01201201);(151.05669,0.01201201);(151.78618,0.01401401);(155.05032,0.01701702);(158.02797,0.01601602);(158.04034,0.01401401);(160.48799,0.01301301);(161.01857,0.01001001);(164.05055,0.01001001);(165.07248,0.01501502);(167.04486,0.02402402);(167.05484,0.01201201);(167.08693,0.00900901);(168.04845,0.01601602);(169.05991,0.01601602);(169.06786,0.02902903);(169.07355,0.01001001);(170.06787,0.01001001);(170.78197,0.02702703);(172.08533,0.01301301);(173.02048,0.01401401);(173.03188,0.01801802);(174.0303,0.01401401);(174.03966,0.01601602);(175.11813,0.00900901);(176.06609,0.01501502);(177.07048,0.00900901);(178.08319,0.01101101);(180.05653,0.08008008);(181.06459,0.07907908);(182.02863,0.01501502);(182.05768,0.01401401);(182.07349,0.03903904);(183.0387,0.01601602);(183.05182,0.02202202);(184.02148,0.02602603);(184.80339,0.01001001);(187.03297,0.01701702);(191.05208,0.01301301);(191.09105,0.01101101);(192.05519,0.01001001);(193.06213,0.24624625);(194.05867,0.01001001);(194.07246,0.16216216);(195.04071,0.1041041);(195.07639,0.07007007);(196.05215,0.17217217);(196.08136,0.01301301);(196.09297,0.01201201);(197.05072,0.01001001);(197.18431,0.01601602);(198.06279,0.01001001);(200.00528,0.00900901);(203.04907,0.01701702);(204.05711,0.04104104);(205.06488,0.04104104);(208.05534,0.2042042);(208.27155,0.01201201);(209.05927,0.38238238);(210.05914,0.02402402);(210.06915,0.05905906);(211.03853,0.02302302);(211.06259,0.00900901);(211.07278,0.02002002);(211.08249,0.02502503);(212.04414,0.01201201);(212.07364,0.01701702);(212.08418,0.02502503);(219.05013,0.02102102);(220.04103,0.00900901);(220.05667,0.03003003);(221.05673,0.23323323);(221.06494,0.10910911);(221.08882,0.01101101);(222.06757,0.75775776);(222.229,0.00900901);(222.41499,0.01701702);(223.03134,0.06606607);(223.04198,0.18118118);(223.07155,0.44544545);(224.04668,0.38738739);(224.07033,0.03003003);(224.08047,0.03703704);(225.05141,0.1031031);(225.07791,0.01201201);(228.52184,0.01401401);(233.0507,0.01001001);(234.0873,0.02102102);(235.0442,0.02402402);(235.07066,0.02302302);(236.03249,0.01301301);(236.05156,0.04604605);(236.10191,0.01401401);(236.11519,0.01801802);(237.0531,0.38638639);(238.05562,0.07307307);(238.0634,0.10610611);(239.06775,0.26126126);(239.07941,0.06306306);(239.65192,0.00900901);(240.06921,0.01101101);(240.46046,0.01501502);(240.93292,0.00900901);(247.04144,0.03903904);(248.04517,0.04304304);(248.15259,0.00900901);(249.05475,0.07507508);(251.04005,0.06206206);(252.03818,0.04204204);(253.04718,0.09409409);(255.06244,0.01001001);(260.04846,0.01001001);(260.05753,0.01101101);(264.0455,0.01001001);(265.05185,0.01501502);(265.06268,0.02302302);(266.05444,0.04304304);(266.06735,0.02202202);(267.06506,1.0);(268.06421,0.07707708);(268.07181,0.14414414);(269.07333,0.03303303);(269.08597,0.03403403);(270.07001,0.01401401);(275.03308,0.00900901);(277.03659,0.01701702);(277.05511,0.03403403);(278.04816,0.03203203);(279.05045,0.01701702);(279.0654,0.01001001);(293.07397,0.01101101);(293.10303,0.01601602);(308.06305,0.00900901);(380.25244,0.01101101)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(267.06787,0.00800801);(295.06024,0.11511512);(296.06424,0.02202202);(415.10284,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(222.065,0.01);(223.08,0.01);(224.057,0.01);(237.055,0.011);(253.051,0.029);(265.052,0.012);(267.065,0.844);(268.069,0.134);(277.049,0.097);(278.05,0.01);(278.061,0.014);(279.058,0.015);(279.07,0.01);(293.043,0.01);(295.061,0.62);(296.063,0.128);(297.058,0.018);(307.054,0.012);(307.065,0.014);(325.065,0.011);(325.081,0.01);(415.103,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(239.066,0.021);(240.084,0.03);(267.066,0.241);(268.065,0.077);(268.077,0.091);(269.078,0.035);(279.07,0.03);(281.073,0.019);(281.085,0.04);(292.073,0.016);(297.075,0.383);(298.075,0.06);(298.089,0.028);(299.07,0.013);(307.096,0.096);(307.115,0.014);(308.099,0.015);(321.075,0.101);(322.066,0.014);(322.082,0.012);(327.084,0.012);(333.068,0.01);(335.089,0.034);(335.103,0.014);(351.076,0.043);(351.087,0.101);(352.083,0.03);(363.08,0.032);(363.095,0.045);(364.088,0.015);(364.098,0.011);(381.098,0.105);(382.091,0.022);(382.108,0.01);(399.105,0.15);(400.104,0.038);(400.117,0.016);(417.117,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(295.06,0.115);(296.064,0.022);(415.103,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(223.074,0.014);(238.063,0.012);(239.071,0.021);(253.05,0.04);(267.065,1.0);(268.069,0.205);(269.072,0.023);(277.051,0.094);(278.052,0.028);(293.045,0.013);(295.06,0.206);(296.056,0.016);(296.068,0.011);(297.068,0.016);(307.059,0.018)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(77.04,0.013);(79.974,0.012);(89.034,0.013);(90.438,0.013);(91.015,0.013);(92.023,0.012);(105.033,0.161);(106.031,0.011);(106.041,0.013);(116.029,0.011);(117.034,0.103);(119.051,0.013);(120.023,0.025);(121.03,0.012);(126.039,0.011);(127.022,0.016);(130.046,0.011);(131.05,0.017);(132.019,0.164);(132.318,0.014);(133.028,0.515);(134.032,0.062);(135.032,0.013);(135.646,0.014);(139.049,0.012);(143.047,0.022);(144.021,0.012);(145.024,0.028);(145.03,0.011);(146.041,0.023);(147.041,0.016);(149.025,0.13);(150.023,0.011);(158.04,0.036);(159.039,0.016);(159.048,0.013);(161.024,0.031);(165.072,0.042);(167.048,0.011);(168.054,0.015);(171.045,0.023);(173.026,0.011);(175.059,0.016);(177.062,0.013);(180.056,0.066);(180.063,0.053);(180.075,0.022);(181.057,0.024);(181.065,0.023);(182.026,0.014);(182.064,0.022);(183.039,0.027);(183.072,0.029);(183.081,0.011);(188.293,0.012);(191.046,0.012);(191.057,0.015);(192.056,0.01);(193.063,0.113);(193.07,0.114);(194.067,0.108);(194.081,0.01);(195.041,0.073);(195.074,0.028);(196.036,0.02);(196.045,0.049);(196.055,0.112);(197.058,0.011);(197.066,0.013);(197.08,0.021);(203.055,0.012);(204.053,0.045);(204.06,0.019);(205.063,0.037);(205.175,0.011);(207.036,0.013);(208.038,0.012);(208.054,0.217);(209.06,0.201);(210.057,0.058);(210.067,0.055);(211.029,0.012);(211.077,0.012);(211.223,0.012);(212.081,0.011);(215.757,0.015);(218.288,0.016);(219.046,0.025);(220.054,0.059);(221.06,0.194);(221.964,0.013);(222.066,0.558);(222.074,0.163);(223.039,0.253);(223.06,0.036);(223.075,0.267);(224.048,0.364);(224.074,0.032);(225.05,0.056);(229.081,0.02);(232.05,0.025);(233.056,0.01);(233.066,0.016);(233.882,0.01);(235.037,0.018);(235.081,0.014);(236.044,0.037);(236.058,0.033);(237.047,0.092);(237.056,0.249);(238.06,0.053);(238.073,0.032);(239.033,0.013);(239.065,0.053);(239.075,0.142);(240.081,0.014);(248.055,0.01);(249.037,0.01);(249.051,0.015);(250.056,0.04);(252.034,0.012);(252.05,0.03);(253.047,0.107);(253.061,0.05);(254.054,0.014);(264.034,0.011);(265.048,0.016);(265.066,0.015);(266.06,0.032);(266.598,0.01);(267.065,1.0);(268.065,0.113);(268.085,0.017);(269.056,0.021);(269.083,0.021);(273.051,0.011);(273.127,0.03);(274.062,0.01);(275.062,0.016);(276.04,0.014);(276.053,0.01);(276.065,0.01);(277.046,0.047);(278.048,0.022);(279.068,0.014);(291.019,0.01);(293.033,0.013)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.029,0.011);(223.038,0.012);(223.077,0.022);(237.053,0.016);(239.069,0.017);(253.05,0.022);(265.048,0.015);(267.065,0.81);(268.067,0.156);(268.078,0.032);(277.05,0.076);(278.052,0.014);(295.06,0.647);(296.063,0.143);(297.064,0.019);(297.076,0.01);(307.059,0.024);(325.073,0.012);(415.103,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(295.06,0.126);(296.063,0.027);(415.102,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(133.028,0.012);(223.073,0.022);(253.051,0.039);(265.05,0.013);(266.057,0.011);(267.065,1.0);(268.068,0.221);(269.068,0.013);(269.08,0.011);(277.049,0.101);(278.053,0.017);(279.068,0.013);(295.06,0.203);(296.064,0.034);(307.062,0.029)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(51.16,0.021);(59.009,0.016);(78.047,0.017);(89.006,0.013);(89.041,0.029);(91.02,0.018);(93.032,0.02);(95.01,0.014);(103.012,0.014);(103.02,0.012);(104.029,0.033);(105.033,0.23);(106.032,0.01);(106.039,0.041);(116.027,0.012);(117.031,0.123);(117.036,0.071);(118.036,0.043);(119.047,0.02);(119.052,0.042);(120.019,0.011);(120.057,0.022);(121.029,0.015);(129.04,0.01);(130.045,0.041);(131.014,0.017);(131.046,0.011);(132.02,0.325);(133.028,0.739);(134.031,0.014);(135.002,0.011);(135.011,0.034);(135.015,0.012);(135.037,0.024);(143.043,0.013);(145.02,0.026);(145.029,0.043);(145.042,0.01);(146.026,0.01);(146.036,0.041);(147.037,0.01);(148.043,0.01);(149.022,0.119);(150.173,0.012);(151.057,0.012);(151.786,0.014);(155.05,0.017);(158.028,0.016);(158.04,0.014);(160.488,0.013);(161.019,0.01);(164.051,0.01);(165.072,0.015);(167.045,0.024);(167.055,0.012);(168.048,0.016);(169.06,0.016);(169.068,0.029);(169.074,0.01);(170.068,0.01);(170.782,0.027);(172.085,0.013);(173.02,0.014);(173.032,0.018);(174.03,0.014);(174.04,0.016);(176.066,0.015);(178.083,0.011);(180.057,0.08);(181.065,0.079);(182.029,0.015);(182.058,0.014);(182.073,0.039);(183.039,0.016);(183.052,0.022);(184.021,0.026);(184.803,0.01);(187.033,0.017);(191.052,0.013);(191.091,0.011);(192.055,0.01);(193.062,0.246);(194.059,0.01);(194.072,0.162);(195.041,0.104);(195.076,0.07);(196.052,0.172);(196.081,0.013);(196.093,0.012);(197.051,0.01);(197.184,0.016);(198.063,0.01);(203.049,0.017);(204.057,0.041);(205.065,0.041);(208.055,0.204);(208.272,0.012);(209.059,0.382);(210.059,0.024);(210.069,0.059);(211.039,0.023);(211.073,0.02);(211.082,0.025);(212.044,0.012);(212.074,0.017);(212.084,0.025);(219.05,0.021);(220.057,0.03);(221.057,0.233);(221.065,0.109);(221.089,0.011);(222.068,0.758);(222.415,0.017);(223.031,0.066);(223.042,0.181);(223.072,0.445);(224.047,0.387);(224.07,0.03);(224.08,0.037);(225.051,0.103);(225.078,0.012);(228.522,0.014);(233.051,0.01);(234.087,0.021);(235.044,0.024);(235.071,0.023);(236.032,0.013);(236.052,0.046);(236.102,0.014);(236.115,0.018);(237.053,0.386);(238.056,0.073);(238.063,0.106);(239.068,0.261);(239.079,0.063);(240.069,0.011);(240.46,0.015);(247.041,0.039);(248.045,0.043);(249.055,0.075);(251.04,0.062);(252.038,0.042);(253.047,0.094);(255.062,0.01);(260.048,0.01);(260.058,0.011);(264.046,0.01);(265.052,0.015);(265.063,0.023);(266.054,0.043);(266.067,0.022);(267.065,1.0);(268.064,0.077);(268.072,0.144);(269.073,0.033);(269.086,0.034);(270.07,0.014);(277.037,0.017);(277.055,0.034);(278.048,0.032);(279.05,0.017);(279.065,0.01);(293.074,0.011);(293.103,0.016);(380.252,0.011)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(133.026,0.01);(209.059,0.021);(222.063,0.01);(223.067,0.019);(224.047,0.021);(237.052,0.01);(238.062,0.016);(239.071,0.011);(253.05,0.03);(265.048,0.021);(267.065,0.798);(268.069,0.17);(269.072,0.02);(277.049,0.084);(278.057,0.019);(295.06,0.686);(296.063,0.137);(307.057,0.03);(415.103,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(295.059,0.125);(296.062,0.033);(415.102,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(222.068,0.012);(223.073,0.016);(224.046,0.011);(253.049,0.029);(266.055,0.012);(267.065,1.0);(268.068,0.171);(269.071,0.019);(277.051,0.091);(278.057,0.015);(295.06,0.177);(296.06,0.034);(307.058,0.029)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(59.014,0.042);(67.841,0.012);(69.704,0.014);(71.01,0.01);(77.034,0.016);(77.041,0.058);(82.596,0.013);(89.037,0.068);(91.018,0.059);(92.025,0.014);(93.032,0.076);(94.035,0.015);(103.016,0.013);(103.023,0.017);(104.027,0.031);(105.033,0.252);(107.036,0.013);(109.784,0.016);(115.013,0.01);(116.024,0.013);(117.034,0.206);(118.034,0.011);(119.042,0.023);(119.052,0.057);(130.038,0.012);(131.046,0.012);(131.054,0.015);(132.02,0.394);(132.054,0.019);(133.029,0.618);(134.028,0.091);(134.035,0.044);(134.838,0.012);(134.998,0.014);(135.043,0.013);(135.845,0.01);(139.054,0.014);(141.076,0.019);(142.047,0.018);(145.031,0.092);(146.03,0.026);(147.037,0.028);(147.045,0.024);(149.021,0.209);(149.846,0.014);(150.034,0.012);(151.055,0.025);(152.056,0.017);(154.042,0.013);(157.603,0.017);(158.038,0.025);(160.017,0.017);(163.036,0.016);(167.047,0.018);(168.055,0.012);(169.067,0.05);(170.856,0.012);(171.045,0.012);(173.024,0.025);(174.034,0.014);(179.047,0.039);(179.093,0.012);(180.054,0.072);(181.062,0.012);(182.042,0.014);(182.072,0.012);(183.042,0.021);(183.08,0.039);(184.041,0.017);(185.022,0.016);(189.016,0.016);(192.052,0.016);(193.065,0.219);(193.072,0.064);(194.059,0.011);(194.073,0.119);(195.045,0.127);(195.067,0.031);(195.078,0.104);(196.048,0.028);(196.058,0.027);(197.053,0.03);(197.065,0.019);(203.055,0.014);(204.054,0.016);(204.065,0.014);(205.062,0.04);(205.07,0.086);(205.087,0.012);(206.041,0.012);(206.073,0.026);(208.053,0.256);(208.069,0.014);(209.059,0.271);(209.069,0.045);(210.035,0.031);(210.072,0.013);(211.035,0.013);(211.078,0.082);(211.087,0.023);(213.047,0.015);(217.066,0.014);(218.331,0.012);(219.047,0.029);(220.051,0.012);(220.06,0.012);(221.046,0.012);(221.061,0.079);(221.224,0.012);(221.605,0.016);(222.067,0.701);(223.037,0.326);(223.073,0.329);(223.094,0.012);(223.234,0.014);(223.598,0.01);(223.88,0.01);(224.043,0.252);(224.052,0.1);(224.068,0.014);(224.082,0.021);(225.05,0.08);(225.062,0.016);(225.078,0.028);(227.837,0.018);(228.062,0.024);(229.08,0.012);(231.077,0.016);(232.051,0.013);(234.063,0.066);(235.036,0.022);(235.047,0.032);(235.074,0.028);(236.042,0.052);(236.051,0.041);(237.055,0.367);(238.059,0.163);(238.073,0.034);(239.068,0.154);(239.083,0.025);(239.239,0.013);(240.064,0.011);(240.076,0.032);(241.033,0.013);(241.349,0.014);(247.044,0.031);(248.047,0.106);(249.054,0.07);(250.067,0.013);(251.025,0.038);(251.045,0.019);(252.037,0.014);(253.017,0.013);(253.049,0.146);(254.048,0.018);(255.055,0.013);(263.036,0.038);(265.05,0.012);(266.047,0.012);(266.064,0.037);(266.083,0.01);(267.065,1.0);(267.268,0.011);(268.069,0.167);(269.063,0.016);(269.078,0.055);(270.074,0.01);(273.048,0.015);(274.068,0.012);(276.042,0.014);(277.042,0.038);(277.056,0.04);(279.062,0.045);(279.075,0.01);(279.18,0.014);(291.028,0.01);(293.036,0.012);(293.047,0.016);(303.079,0.012)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(239.0742,0.438);(267.0695,0.815);(268.0779,0.43);(297.0803,0.999);(307.1005,0.228);(321.081,0.271);(351.0912,0.239);(381.1027,0.275);(399.1123,0.301);(417.1185,0.973)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(133.0313,0.08);(222.0722,0.067);(223.0791,0.074);(224.0512,0.054);(253.055,0.056);(267.0684,0.999);(277.055,0.145);(295.0638,0.65);(415.1029,0.715)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(89.02386902,0.3527532691);(91.03951908,0.6496113123);(95.04968984,1.767069293);(121.0500838,0.6333615545);(145.0500838,0.6445354678);(159.0293483,0.6646195263);(161.0449984,0.3160333928);(163.0606485,2.799133547);(255.0657338,1.090478437);(267.0657338,0.4707782947);(281.0449984,1.737237882);(283.0606485,1.126519007);(299.0766924,0.4446327254);(311.0555631,0.3702122537);(311.0766924,0.3240843091);(313.0712131,0.6912510499);(323.0766924,1.031472528);(325.0712131,0.3440331169);(341.0661278,0.8729643442);(343.0817778,1.228503499);(355.0817778,0.5820179944);(357.0974279,0.6833058805);(371.0766924,0.3136559524);(381.0974279,0.5528811342);(381.0974279,2.414357685);(385.0923425,0.9131953977);(387.1079926,0.7010859717);(387.1079926,0.5132444916);(399.1079926,21.53290891);(399.1079926,4.939581965);(417.1185573,49.29447981)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,6.07829949);(45.03403978,3.103473673);(47.04968984,0.8475593597);(55.01838972,1.833833602);(57.03403978,1.021563541);(71.01330434,0.9072817216);(73.0289544,2.68880179);(75.04460446,1.673387357);(85.0289544,0.7478918524);(95.04968984,2.747542057);(103.0395191,1.248239301);(145.0500838,6.196429134);(163.0606485,8.263032645);(255.0657338,1.095131188);(267.0657338,3.615077255);(269.0813839,0.7154682632);(281.0449984,1.691856184);(283.0606485,2.333475831);(295.0606485,1.444534459);(325.0712131,1.078322068);(327.0868632,0.8989740561);(373.0923425,1.011879173);(375.1079926,1.032465979);(381.0974279,2.023507879);(381.0974279,7.742310964);(385.0923425,1.728361617);(387.1079926,0.7466517249);(387.1079926,2.408455172);(399.1079926,17.01806654);(399.1079926,3.372848485);(417.1185573,12.68527764)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,3.86190454);(45.03403978,1.88059232);(56.99765427,2.163530844);(59.01330434,5.941165791);(61.0289544,3.029447517);(73.0289544,1.712848767);(87.00821896,1.753120935);(89.02386902,3.24429199);(95.04968984,7.684843678);(119.0496898,3.96367508);(149.023869,1.474089504);(163.0031336,1.920285641);(213.0187836,1.229847091);(213.0551691,3.668299959);(239.0344337,1.529171393);(251.0344337,2.337331954);(255.0657338,3.892735155);(267.0657338,6.618974164);(269.0813839,2.030523588);(281.0449984,17.77896573);(283.0606485,5.009691546);(285.0762985,1.512098176);(289.1075986,1.326351954);(323.0555631,1.930308358);(325.0712131,2.145955533);(327.0868632,1.597776405);(357.0974279,1.593609812);(375.1079926,1.385091211);(381.0974279,2.931375125);(385.0923425,1.604308741);(387.1079926,1.247787497)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.3263973061);(31.01838972,0.357498394);(41.00273965,0.3272131355);(45.03403978,0.6713858489);(59.01330434,0.8737810877);(71.01330434,0.337562019);(73.0289544,1.090468657);(85.0289544,0.5411194563);(89.02386902,1.775605346);(103.0395191,0.9408095898);(119.0344337,1.341462242);(121.0500838,0.3871578069);(133.0500838,0.5344271298);(161.0449984,0.5865469889);(253.0500838,7.68791437);(265.0500838,0.7091357206);(281.0449984,2.575400231);(295.0606485,3.073382772);(297.0610424,0.4225403181);(311.0555631,1.672059207);(313.0712131,0.3225387626);(321.0610424,0.3546166443);(325.0712131,1.445558267);(341.0661278,1.456235999);(355.0817778,1.5192756);(355.0817778,0.7330378258);(383.0766924,1.362570941);(385.0923425,4.41614959);(397.0923425,8.022561744);(397.0923425,1.722022786);(415.1029072,52.41356421)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.9655213522);(43.01838972,3.36858785);(45.03403978,2.099133044);(59.01330434,4.404226907);(71.01330434,1.961058329);(73.0289544,7.99352221);(85.0289544,1.189133023);(87.04460446,2.100946473);(89.02386902,1.105150948);(93.03403978,2.351419386);(101.023869,1.469921705);(103.0395191,3.789469885);(133.0500838,1.262863533);(161.0449984,1.429811094);(253.0500838,10.13688955);(265.0500838,3.25659705);(267.0657338,1.078726287);(281.0449984,4.111187661);(293.0449984,1.552411895);(295.0606485,6.43584394);(323.0555631,1.85813178);(325.0712131,5.103101911);(327.0868632,1.436893365);(355.0817778,1.581743998);(355.0817778,1.061695729);(383.0766924,2.084377439);(385.0923425,3.671763458);(385.0923425,0.9804166789);(397.0923425,6.843270736);(397.0923425,2.169087223);(415.1029072,11.14709556)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,5.472791604);(43.01838972,9.254872713);(45.03403978,3.272096762);(55.01838972,1.015140892);(56.99765427,1.763938309);(59.01330434,9.885060257);(61.0289544,1.1674995);(71.01330434,2.027493146);(73.0289544,3.004695969);(89.02386902,1.541865824);(93.03403978,10.95167409);(117.0340398,3.22160278);(131.0344337,2.316413972);(233.0449984,1.000575486);(253.0500838,13.19759911);(265.0500838,4.340408264);(267.0657338,2.271590511);(281.0449984,5.920404642);(283.0606485,1.044531442);(293.0449984,1.067199066);(295.0606485,2.856484844);(297.0762985,1.386901089);(297.0762985,1.390531942);(311.0555631,1.744366991);(323.0555631,1.095222126);(325.0712131,2.65410083);(327.0868632,1.020031239);(359.1130779,0.8808006187);(373.0923425,0.8871740058);(383.0766924,1.31393006);(397.0923425,1.03300192)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Puerarin Daidzeinhumanplasmagut microbiota metabolite1h-3h<20 nmol/LNot AvailableC15H10O4254.057908802 Publications
Puerarin Puerarinhumanplasmaunchanged1h-3h50-200 nmol/LNot AvailableC21H20O9416.110732224 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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