PhytoHub: Showing entry for lupinine

lupinine

Identification

PhytoHub ID

PHUB001467

Name

lupinine

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

486-70-4

Average Mass

169.268

Monoisotopic Mass

169.146664236

Chemical Formula

C₁₀H₁₉NO

IUPAC Name

[(1R,9aR)-octahydro-1H-quinolizin-1-yl]methanol

InChI Key

HDVAWXXJVMJBAR-VHSXEESVSA-N

InChI Identifier

InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

SMILES

[H][C@]12CCCCN1CCC[C@H]2CO

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.32e+01 g/l
LogS (ALOGPS): -0.50
LogP (ALOGPS): 1.54
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 23.47
Refractivity: 50.2438
Polarizability: 20.200966123034384
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 9.878752660500751
pKa (strongest acidic): 15.422513757737132
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: CHEBI:28012
PeakForestCompound: 000894

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Lupin alkaloids
Super-class: Alkaloids and derivatives
Sub-class: Lupinine-type alkaloids
Direct Parent Name: Lupinine-type alkaloids
Alternative Parent Names: ["1,3-aminoalcohols", "Azacyclic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Primary alcohols", "Quinolizidines", "Quinolizines", "Trialkylamines"]
External Descriptor Annotations: ["Quinolizidine alkaloids", "quinolizidine alkaloid"]
Substituent Names: ["1,3-aminoalcohol", "Alcohol", "Aliphatic heteropolycyclic compound", "Amine", "Azacycle", "Hydrocarbon derivative", "Lupinine", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Primary alcohol", "Quinolizidine", "Quinolizine", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,2.349677086);(56.06204822,2.038445843);(58.04131312,1.402132487);(71.04913772,1.343016237);(72.05696232,1.3672238);(83.07294602,2.965798576);(86.07261152,1.326015321);(96.08077062,3.127695034);(97.08859522,2.835597096);(109.0885952,1.455565246);(110.0964198,4.886266593);(111.1042444,5.005435935);(113.0835093,2.219338023);(124.112069,3.611859824);(125.0835093,2.126248971);(125.1198936,2.601391931);(126.0913339,4.083726164);(127.0991585,4.934524887);(137.1198936,2.671224104);(138.1277182,3.262829263);(139.0991585,4.397693015);(139.1355428,2.146509064);(140.1069831,7.358242855);(141.1148077,12.83474736);(142.1226323,2.220946742);(143.1304569,1.96224375);(151.1355428,3.499809339);(152.1433674,2.23016304);(153.1148077,1.866738265);(154.1226323,4.003067008);(169.1461061,1.865827136)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(84.0808,0.01001001);(98.0965,0.02302302);(110.0966,0.00800801);(124.1121,0.04004004);(152.1435,0.47347347);(170.1539,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(79.0543,0.01701702);(84.0807,0.02302302);(93.07,0.02702703);(96.0806,0.01601602);(98.0965,0.04604605);(110.0963,0.01601602);(124.1121,0.0990991);(137.1199,0.02602603);(152.1434,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(124.1119,0.003003);(152.1435,0.05205205);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(70.0652,0.01001001);(79.0544,0.01001001);(84.0806,0.02102102);(93.0698,0.02902903);(96.0807,0.01201201);(98.0964,0.04104104);(107.0857,0.01701702);(110.0964,0.02302302);(124.1121,0.09309309);(137.1199,0.02502503);(150.1276,0.01701702);(152.1434,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.00700701);(70.0651,0.00500501);(79.0543,0.00700701);(81.0698,0.00600601);(84.0808,0.01701702);(93.0699,0.01401401);(96.0808,0.01101101);(98.0964,0.05005005);(107.0858,0.00800801);(109.1013,0.003003);(110.0963,0.01701702);(124.1121,0.08708709);(137.1199,0.02302302);(150.1276,0.01701702);(152.1434,1.0);(170.154,0.36036036)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0541,0.3013013);(56.0493,0.13513514);(67.0542,0.54154154);(69.0699,0.17017017);(70.0651,0.34934935);(79.0543,0.35335335);(81.0699,0.72572573);(82.0652,0.29129129);(83.0729,0.12112112);(84.0808,0.53753754);(91.0546,0.14714715);(93.0698,0.12312312);(96.0808,0.997998);(98.0963,0.36636637);(108.0809,0.12512513);(110.0964,0.37137137);(122.0964,0.37837838);(124.112,0.97797798);(136.112,0.63663664);(137.1201,0.26226226);(152.1434,0.75875876);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(70.0649,0.00900901);(84.0808,0.02302302);(93.0698,0.02102102);(96.0806,0.02402402);(98.0965,0.04104104);(107.0855,0.01101101);(110.0965,0.01801802);(124.112,0.09209209);(137.1199,0.01801802);(150.1277,0.01901902);(152.1434,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(70.0652,0.002002);(79.0542,0.002002);(84.0809,0.01001001);(93.07,0.00700701);(96.0809,0.00500501);(98.0965,0.04404404);(107.0856,0.004004);(109.1012,0.004004);(110.0965,0.01201201);(124.1122,0.08608609);(137.1201,0.02402402);(150.1279,0.01801802);(152.1435,1.0);(170.154,0.03703704)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.054,0.002002);(67.0541,0.003003);(70.0651,0.004004);(79.0543,0.002002);(81.0699,0.00500501);(84.0808,0.00800801);(93.0699,0.004004);(96.0808,0.00500501);(98.0964,0.00800801);(107.086,0.002002);(109.1012,0.001001);(110.0965,0.00500501);(124.112,0.02102102);(137.1198,0.00800801);(150.1275,0.003003);(152.1434,0.14214214);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(70.0652,0.001001);(79.054,0.001001);(81.0699,0.002002);(84.0809,0.003003);(93.0698,0.002002);(96.081,0.002002);(98.0964,0.00500501);(107.0858,0.001001);(110.0964,0.002002);(124.1122,0.01201201);(137.1198,0.00600601);(152.1434,0.11211211);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(58.0651,0.004004);(67.0541,0.004004);(70.065,0.00600601);(79.0541,0.00700701);(81.0698,0.00500501);(84.0809,0.02002002);(93.07,0.01801802);(96.0807,0.01101101);(98.0964,0.03903904);(107.0855,0.00900901);(110.0964,0.01501502);(124.1121,0.08108108);(137.1199,0.02402402);(150.1278,0.01601602);(152.1433,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(70.065,0.002002);(79.054,0.003003);(84.0807,0.01101101);(93.07,0.00800801);(96.0807,0.00900901);(98.0965,0.04304304);(107.0856,0.00500501);(109.1012,0.002002);(110.0966,0.01401401);(124.1121,0.07607608);(137.12,0.02302302);(150.1279,0.01301301);(152.1434,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0541,0.16216216);(56.0494,0.05205205);(67.0542,0.21121121);(69.0699,0.1001001);(70.0651,0.16916917);(79.0542,0.15715716);(81.0699,0.28228228);(82.0651,0.12912913);(83.0732,0.02702703);(84.0808,0.26226226);(91.0544,0.06306306);(93.0698,0.1001001);(95.0855,0.02502503);(96.0808,0.33433433);(97.0887,0.05605606);(98.0964,0.18718719);(107.0856,0.03503504);(110.0964,0.14514515);(122.0963,0.15615616);(124.112,0.48848849);(136.1121,0.25325325);(137.1199,0.19419419);(150.1271,0.02502503);(152.1435,0.57557558);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0542,0.004004);(56.0495,0.002002);(58.0651,0.001001);(67.0542,0.00700701);(69.0699,0.003003);(70.0651,0.00600601);(79.0544,0.003003);(81.0699,0.00900901);(84.0808,0.01501502);(93.07,0.00700701);(96.0808,0.00600601);(97.0885,0.002002);(98.0965,0.01901902);(107.0858,0.001001);(110.0964,0.00900901);(122.097,0.002002);(124.1121,0.04404404);(136.1123,0.004004);(137.12,0.01801802);(150.1278,0.00500501);(152.1434,0.21021021);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0542,0.05005005);(56.0494,0.02302302);(67.0543,0.0960961);(69.0699,0.04704705);(70.0651,0.07107107);(79.0543,0.05005005);(81.07,0.12212212);(82.0652,0.04704705);(83.073,0.01301301);(84.0808,0.11611612);(91.0543,0.02102102);(93.07,0.04904905);(95.0856,0.01001001);(96.0809,0.14814815);(97.0887,0.03403403);(98.0966,0.12512513);(107.0853,0.01201201);(108.0805,0.01001001);(110.0965,0.09009009);(122.0965,0.05105105);(124.1121,0.28728729);(136.1122,0.0970971);(137.12,0.12112112);(150.1282,0.02602603);(152.1435,0.50650651);(170.1541,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0542,0.01001001);(56.0494,0.00500501);(58.0651,0.004004);(67.0542,0.02102102);(69.0699,0.01201201);(70.0651,0.01801802);(79.0542,0.01201201);(81.0699,0.03403403);(84.0807,0.03903904);(93.0698,0.01601602);(96.0808,0.03303303);(97.0887,0.00600601);(98.0964,0.04704705);(107.0856,0.00800801);(109.1012,0.00500501);(110.0963,0.02402402);(122.0962,0.01001001);(124.112,0.09409409);(136.1121,0.01801802);(137.1198,0.04304304);(150.1276,0.00800801);(152.1433,0.33033033);(170.1539,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0541,0.00600601);(70.0651,0.00500501);(79.0542,0.00900901);(84.0808,0.02402402);(93.0699,0.01701702);(96.0807,0.01001001);(98.0964,0.04304304);(107.0854,0.00600601);(109.1014,0.00800801);(110.0963,0.01901902);(124.1121,0.08208208);(137.1199,0.02402402);(150.1276,0.01401401);(152.1433,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(84.0807,0.002002);(98.0965,0.003003);(124.112,0.00700701);(137.12,0.001001);(152.1434,0.07307307);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(84.081,0.001001);(98.0965,0.002002);(124.1121,0.002002);(152.1435,0.05505506);(170.1539,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0542,0.004004);(67.0541,0.01001001);(69.0699,0.00600601);(70.0651,0.01001001);(79.0542,0.00500501);(81.0699,0.01501502);(82.065,0.004004);(84.0808,0.02402402);(93.0699,0.00800801);(96.0808,0.01701702);(97.0886,0.003003);(98.0964,0.02602603);(107.085,0.002002);(110.0964,0.01601602);(122.0965,0.00500501);(124.112,0.05305305);(136.1123,0.00600601);(137.1199,0.02502503);(150.1277,0.00700701);(152.1434,0.23523524);(170.154,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.004004);(70.065,0.00600601);(79.0543,0.00800801);(81.0698,0.00700701);(84.0808,0.02302302);(93.0699,0.01601602);(96.0808,0.01601602);(98.0964,0.04704705);(107.0856,0.00800801);(109.1012,0.00500501);(110.0965,0.01901902);(124.1121,0.09409409);(137.1199,0.02602603);(150.1277,0.01701702);(152.1433,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0541,0.02202202);(67.0542,0.02602603);(69.0698,0.01601602);(70.0651,0.02902903);(79.0543,0.01901902);(81.0698,0.05205205);(82.065,0.00900901);(84.0807,0.06306306);(93.0698,0.02302302);(96.0807,0.04804805);(97.0885,0.01401401);(98.0963,0.05305305);(109.1011,0.00700701);(110.0965,0.03703704);(122.0966,0.01901902);(124.112,0.12012012);(136.112,0.02502503);(137.1198,0.05305305);(150.1276,0.01201201);(152.1433,0.33533534);(170.1539,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.004004);(70.0651,0.00800801);(79.0543,0.00700701);(81.0697,0.00600601);(84.0807,0.01801802);(93.0699,0.01401401);(96.0808,0.01501502);(98.0964,0.04704705);(107.0855,0.01101101);(109.1008,0.004004);(110.0965,0.01701702);(124.1121,0.09009009);(137.1199,0.02402402);(150.1278,0.01501502);(152.1433,1.0)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.416741,0.00014345);(50.781723,0.00013497);(51.004459,0.00014048);(51.860148,0.00014);(52.569166,0.00014505);(54.214505,0.00015156);(55.017403,0.00016083);(55.389495,0.00013606);(57.033121,0.00628942);(57.040461,0.00012768);(57.411236,0.00015409);(57.897071,0.00014081);(57.97428,0.00063701);(58.123137,0.00012082);(59.01241,0.00404194);(59.514005,0.00010643);(59.965908,0.00083009);(60.156571,0.00013315);(61.572305,0.00012331);(61.986925,0.00093672);(62.726756,0.00012307);(62.892749,0.00013533);(64.166888,0.00014015);(64.832894,0.00011878);(65.398513,0.0001225);(65.966929,0.00012662);(66.230345,0.00012478);(66.653146,0.00014245);(66.700739,0.00011788);(67.00628,0.00012302);(67.017597,0.000148);(69.033124,0.00287385);(70.02838,0.00098388);(71.012353,0.00189424);(71.048862,0.00059028);(71.102243,0.00013506);(74.989365,0.05095757);(75.96046,0.00016356);(75.988944,0.00416923);(75.992758,0.00034571);(76.95097,0.00035097);(76.966352,0.00089849);(76.968659,0.03070672);(76.986211,0.01858442);(76.993652,0.00112222);(77.968132,0.00027509);(78.957567,0.00104809);(79.938109,0.00085656);(79.95598,0.00690668);(80.963839,0.01702537);(81.033163,0.00327258);(83.012417,0.00347243);(83.048855,0.00156788);(84.044037,0.00174759);(84.096904,0.00013755);(84.985157,0.00191904);(85.028158,0.0064567);(85.760869,0.00013112);(85.922242,0.00013259);(87.00739,0.01581002);(87.043835,0.00125219);(88.002662,0.00092812);(88.039034,0.00889012);(88.945492,0.00016159);(89.022968,0.00218798);(89.039161,0.00011406);(90.654084,0.00013383);(91.020753,0.00983901);(91.129189,0.00016059);(92.020295,0.0007537);(93.000037,0.05687777);(93.003359,0.00013407);(93.017609,0.00969019);(93.9995,0.00495116);(94.979299,0.01474339);(94.996838,0.01986616);(95.004205,0.00062845);(95.012599,0.00077935);(95.048839,0.00153547);(96.018995,0.00045528);(96.928664,0.00013911);(96.958777,0.01895284);(96.961692,0.00016889);(97.0281,0.00340331);(97.064564,0.01336857);(97.93,0.00020375);(97.940868,0.00015785);(98.059808,0.00177502);(98.308072,0.00018176);(98.954523,0.00277151);(98.96371,0.00048832);(99.0183,0.00016645);(99.043831,0.00134376);(99.080119,0.00380458);(99.924398,0.0037948);(100.506661,0.00012667);(100.561186,0.00017948);(101.023088,0.00450469);(101.059405,0.00197488);(102.315975,0.00013783);(104.678639,0.00014589);(104.937073,0.00013005);(106.910725,0.1990478);(106.979359,0.00013525);(107.012534,0.00018313);(107.634307,0.00014584);(108.020394,0.00214911);(108.043997,0.00017346);(109.028097,0.0013692);(109.064632,0.00239942);(110.036055,0.00254285);(110.983864,0.00015545);(111.00729,0.00049202);(111.044027,0.00017267);(111.080179,0.00347173);(111.634453,0.00013939);(112.015564,0.0001597);(113.924816,0.00079037);(116.094104,0.00014565);(116.681816,0.00015897);(118.030282,0.00014043);(120.121962,0.00015428);(120.94077,0.00030873);(120.958573,0.00049013);(121.064409,0.00015144);(122.893004,0.00592305);(122.905534,0.00100863);(122.983197,0.00091332);(123.007513,0.00505314);(123.043908,0.01085154);(123.080348,0.01318521);(123.116906,0.00014409);(124.01429,0.00545194);(124.56551,0.00012799);(124.998837,0.01439763);(125.02319,0.0090854);(125.059656,0.00481868);(125.095978,0.06363042);(125.99454,0.00017266);(126.05479,0.00098445);(126.091164,0.00292055);(126.099296,0.00338668);(132.866702,0.01285722);(134.864101,0.00836591);(134.956231,0.00029474);(134.992704,0.00257141);(135.222238,0.00014357);(135.963845,0.00015292);(135.981919,0.00084256);(136.989978,0.00085473);(138.031023,0.00018353);(138.937068,0.00801083);(139.002347,0.00021113);(139.036968,0.00038694);(139.075389,0.00124546);(139.111634,0.00154753);(139.908607,0.00017107);(141.052147,0.00241286);(141.091166,0.00222958);(143.565526,0.00014887);(144.660489,0.00012204);(147.416399,0.00014703);(147.460999,0.00015053);(148.710011,0.00016726);(148.977783,0.00051643);(149.008491,0.51261607);(149.042192,0.00047916);(150.007293,0.06333138);(150.949597,0.00035704);(150.95644,0.00130718);(150.970342,0.0018925);(150.976516,0.00262991);(150.987773,0.79098928);(151.005355,1.0);(151.012109,0.10497204);(151.040045,0.00097574);(151.075411,0.00158675);(151.111364,0.00017865);(151.986823,0.05790181);(152.004811,0.03379258);(152.010316,0.03215694);(152.047095,0.0001726);(152.916277,0.00055907);(152.960191,0.00026575);(152.966984,0.05950594);(152.984971,0.00833732);(152.991076,0.00088839);(153.005988,0.05190019);(153.017294,0.00016456);(153.966606,0.00440947);(154.009182,0.00288163);(154.505194,0.00014954);(154.946278,0.00915503);(154.964402,0.00032133);(158.028602,0.00015638);(159.159755,0.00012398);(161.814283,0.00012961);(165.003661,0.00330255);(165.040067,0.00090091);(165.290871,0.00015186);(166.094553,0.00029113);(166.832287,0.00467464);(166.8904,0.00082083);(166.909882,0.00019661);(166.976121,0.00016017);(166.982853,0.00831093);(167.001443,0.00986136);(167.019465,0.0829458);(167.036936,0.21609221);(167.043937,0.02391091);(167.070278,0.0187793);(167.106731,0.03800538);(167.143101,0.01164486);(167.835128,0.00141642);(167.89159,0.00015166);(167.996388,0.00019187);(168.018708,0.00611282);(168.029554,0.01183692);(168.036952,0.00904688);(168.06567,0.00135919);(168.073837,0.00038601);(168.102047,0.00953691);(168.110205,0.00393628);(168.146471,0.00060441);(168.835272,0.0258423);(168.888997,0.00132102);(168.910256,0.00355493);(168.935738,0.00015488);(168.947783,0.12461438);(168.961494,0.01468671);(168.98136,0.00549709);(168.990016,0.00370181);(168.998387,0.14079523);(169.013309,0.02343246);(169.024371,0.00036109);(169.033514,0.00422946);(169.041187,0.00119339);(169.049759,0.0045798);(169.064753,0.00054355);(169.078448,0.0002293);(169.086089,0.02492973);(169.096714,0.00016951);(169.122541,0.0136586);(169.833234,0.00228337);(169.881931,0.00031433);(169.951434,0.00287722);(169.962317,0.00019549);(169.997497,0.0102206);(170.016371,0.00061506);(170.081256,0.00271713);(170.08927,0.00116851);(170.117884,0.00058601);(170.977824,0.00643826);(172.324901,0.00017561)
LC-MS/MS	LC-ESI-QFT	Positive	medium	View Spectrum	(50.150553,0.00001278);(50.277958,0.00001044);(50.668403,0.00001258);(51.196932,0.00001123);(51.479327,0.00001035);(51.937687,0.0000106);(53.060319,0.00001035);(53.31915,0.00001182);(54.261094,0.00000925);(55.054709,0.00012267);(55.656601,0.00000939);(56.050089,0.00006564);(56.500708,0.00001361);(56.751252,0.00001328);(57.792277,0.00001196);(57.80816,0.00000979);(58.481489,0.00001218);(59.145412,0.0000097);(59.736859,0.00001032);(59.958843,0.00001036);(60.123231,0.00001007);(61.746526,0.00000994);(62.270061,0.00001331);(62.354895,0.00001153);(63.882394,0.00001163);(64.308834,0.00001251);(64.987581,0.00001089);(65.606889,0.00000985);(65.611676,0.00001057);(67.054469,0.00013392);(67.212087,0.00001072);(67.655096,0.00001019);(68.049883,0.0000261);(68.373378,0.00001125);(69.069885,0.00002853);(69.135199,0.00001129);(69.68138,0.00000974);(70.065337,0.000077);(70.729266,0.00001137);(70.919024,0.00001033);(71.059892,0.00001286);(71.111836,0.00001189);(72.945319,0.00001062);(72.956018,0.00001171);(73.514649,0.00001144);(74.678553,0.00001118);(76.443789,0.00001534);(76.469739,0.00001411);(78.655775,0.00001127);(78.783875,0.00001181);(79.054302,0.00006512);(79.402553,0.00001075);(81.069981,0.00004329);(82.0653,0.00014531);(82.835217,0.00001126);(83.370549,0.00001245);(84.081066,0.00051089);(87.917829,0.00001211);(89.018955,0.00001035);(89.233842,0.00001324);(89.616758,0.00001231);(91.570479,0.00001056);(92.120916,0.00001217);(93.070038,0.00004614);(93.478844,0.00001192);(93.829073,0.00001269);(94.448629,0.00001163);(95.492626,0.00001152);(95.660674,0.00001111);(96.080949,0.00055617);(96.433471,0.00001252);(96.683092,0.00001113);(97.519855,0.00001095);(97.912524,0.00001212);(98.096378,0.0007128);(99.121027,0.00001193);(99.806487,0.00001261);(102.210735,0.0000126);(104.630053,0.00001317);(104.796928,0.00001171);(107.406767,0.0000117);(108.948475,0.00001243);(109.924672,0.00001113);(110.096396,0.00019682);(110.600905,0.00001215);(111.447108,0.00001346);(111.495731,0.00001264);(112.597881,0.00001044);(114.409395,0.0000132);(115.111553,0.00001224);(116.293024,0.00001405);(122.096452,0.00008602);(124.112057,0.00122959);(125.209333,0.00001392);(129.208578,0.00001453);(132.137976,0.00001233);(134.064568,0.00001256);(135.756535,0.00001443);(136.111742,0.00030238);(137.119698,0.00040639);(137.742291,0.00001388);(140.780992,0.00001267);(141.313462,0.00001384);(150.127702,0.00004698);(152.143327,0.00975399);(153.146992,0.00088432);(164.850628,0.00001157);(169.541313,0.00006105);(169.548987,0.00005815);(170.140381,0.00211094);(170.153766,1.0);(170.761666,0.00008757);(170.769993,0.00008091);(171.157132,0.08434098);(172.159416,0.00002125)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(50.088081,0.00001917);(50.778583,0.00001808);(50.790418,0.00002028);(51.053804,0.00002106);(51.391872,0.00002051);(51.598917,0.00001638);(52.262333,0.00001852);(52.374093,0.00001954);(52.986673,0.00001765);(54.747901,0.00002577);(55.054636,0.00017931);(55.089972,0.00002059);(56.049908,0.00002719);(57.834621,0.00001928);(58.065363,0.00013818);(58.171213,0.00001781);(60.98853,0.00002349);(61.104786,0.00001857);(61.181247,0.00001734);(62.614218,0.00001689);(63.859629,0.00001972);(64.346121,0.00002108);(64.88334,0.00001976);(65.572097,0.00001663);(65.771479,0.0000208);(65.83401,0.00001654);(66.289637,0.0000214);(66.621526,0.00002222);(66.838051,0.00002026);(67.054363,0.00042465);(67.58967,0.00002018);(69.06992,0.00008159);(70.065285,0.00037248);(70.329411,0.00001868);(70.627017,0.00002614);(71.369353,0.00002392);(72.1067,0.00002177);(72.340292,0.00002068);(72.477995,0.0000175);(72.70807,0.00002073);(73.084994,0.00002068);(74.618043,0.00001956);(74.898143,0.00002291);(76.224314,0.00002052);(76.358641,0.00003818);(76.364182,0.00002792);(76.369248,0.00003811);(76.402071,0.00004938);(76.415014,0.00002351);(76.492743,0.00001943);(77.039749,0.00002116);(78.077837,0.00002177);(78.337594,0.00001859);(78.599252,0.00001742);(79.054331,0.00018561);(80.592038,0.00002204);(81.069872,0.00016083);(82.065242,0.0002448);(84.080905,0.00109872);(85.956367,0.00001709);(86.254884,0.00002165);(86.310449,0.00001788);(86.325072,0.00002197);(86.402792,0.00002072);(86.992038,0.0000215);(87.478033,0.00002326);(88.278793,0.00001727);(88.526404,0.00001784);(90.110354,0.00002273);(90.617605,0.00001777);(92.909149,0.00002167);(93.06993,0.00031285);(95.12431,0.0000184);(95.379369,0.00002119);(96.080943,0.00095507);(96.565703,0.0000204);(96.858442,0.00002073);(97.089023,0.00002016);(98.096432,0.00259196);(98.357805,0.00002211);(100.307824,0.00001948);(101.3461,0.00001906);(102.187309,0.00001879);(102.732933,0.00002061);(103.924141,0.00002278);(105.116944,0.0000213);(106.255,0.00001942);(108.080856,0.00002456);(108.943613,0.00002166);(109.95637,0.00002753);(110.096395,0.00073784);(112.286147,0.00002009);(112.381205,0.00002129);(115.231645,0.00002144);(116.66001,0.00002187);(120.268573,0.00002229);(120.634235,0.00002302);(120.713663,0.00002125);(122.096335,0.00007675);(122.642746,0.00002263);(124.112067,0.00421098);(125.115451,0.00008748);(128.152583,0.00001847);(129.142029,0.00001761);(133.531831,0.00002105);(134.180388,0.00002233);(135.550493,0.00002588);(136.111942,0.00034244);(137.119802,0.00173374);(138.086663,0.0000221);(139.310839,0.00002021);(142.173476,0.00001987);(143.014172,0.00002461);(145.330267,0.00002436);(145.816981,0.00003067);(148.819745,0.00002069);(150.127554,0.00039889);(151.131205,0.00002365);(152.143353,0.04094759);(153.146798,0.00338926);(156.317855,0.00002207);(158.054145,0.00002261);(163.95491,0.00002332);(168.084818,0.000022);(168.137299,0.0000236);(169.541284,0.00003688);(169.548595,0.00013456);(170.140389,0.0018538);(170.153732,1.0);(170.763957,0.00010611);(170.769538,0.00009811);(171.157068,0.08332716)
LC-MS/MS	LC-ESI-QFT	Positive	high	View Spectrum	(55.050895,0.00004741);(55.054519,0.00376035);(56.049771,0.0023404);(58.061322,0.00004779);(58.065378,0.00450201);(67.054321,0.00667049);(67.059869,0.00004327);(68.049659,0.00017397);(68.057767,0.00006501);(69.069934,0.00435029);(70.059867,0.00005006);(70.065181,0.00640959);(71.049309,0.00031926);(71.068549,0.00006079);(79.054192,0.004195);(81.063514,0.0000388);(81.069842,0.00647686);(81.078551,0.00004195);(81.084319,0.00003842);(82.065073,0.00457874);(82.072442,0.00007622);(83.072874,0.00039049);(83.085412,0.00019908);(84.053112,0.00004781);(84.059463,0.00003811);(84.066899,0.00007472);(84.073943,0.00017804);(84.080739,0.0157171);(84.087898,0.00012696);(84.088841,0.00009088);(84.095059,0.00006777);(84.102626,0.00004891);(85.084,0.00021422);(91.054196,0.00071549);(93.069887,0.00554319);(93.078611,0.00004448);(94.065114,0.00013283);(94.073157,0.00007567);(95.049125,0.00004756);(95.072946,0.00016371);(95.085436,0.00104356);(96.063757,0.0000499);(96.070944,0.000079);(96.080689,0.01122372);(96.090465,0.00005992);(96.122595,0.00004198);(97.064803,0.00066772);(97.085319,0.0002157);(97.088559,0.00311696);(98.044633,0.00004582);(98.055361,0.00004818);(98.070019,0.0000923);(98.079332,0.00018302);(98.087652,0.00042211);(98.096354,0.03442623);(98.106018,0.00033547);(98.11438,0.00020148);(98.123721,0.00007341);(98.130295,0.00004353);(98.132738,0.00004397);(98.140581,0.00004449);(98.147952,0.00004487);(99.099708,0.00172344);(101.046986,0.00003838);(107.085406,0.00182891);(108.07976,0.0000775);(109.088412,0.0000548);(109.101105,0.00153973);(110.085547,0.00007803);(110.096332,0.01176327);(110.107415,0.00005152);(110.109405,0.00004534);(110.117665,0.00004923);(111.09974,0.00046748);(111.104027,0.00054377);(113.090609,0.00003808);(114.09147,0.00013017);(121.100442,0.00010882);(122.096318,0.0049113);(123.104193,0.00062127);(123.116853,0.00004005);(123.923474,0.00004243);(123.957833,0.00004769);(124.016077,0.00006208);(124.027053,0.000069);(124.039588,0.00007218);(124.049148,0.00004628);(124.053513,0.00006744);(124.060415,0.00005465);(124.0645,0.00019163);(124.076052,0.00021404);(124.088044,0.00028059);(124.100039,0.00068114);(124.11203,0.05935331);(124.125743,0.00055554);(124.137673,0.00032508);(124.149533,0.00018909);(124.152029,0.00017783);(124.161202,0.00008545);(124.164552,0.00006099);(124.173561,0.0000671);(124.185878,0.00006347);(124.197092,0.00004503);(124.208439,0.00004627);(124.572827,0.00004313);(125.115348,0.00380776);(136.083722,0.00004087);(136.095505,0.00004065);(136.100397,0.00003817);(136.111973,0.00718889);(137.076327,0.00005143);(137.093129,0.00006499);(137.105528,0.00029091);(137.119797,0.02733862);(137.136182,0.00022397);(137.138438,0.00022063);(137.149634,0.00014567);(137.178881,0.00004858);(138.123118,0.00204763);(145.240244,0.00003909);(149.771612,0.00004354);(150.110968,0.00004379);(150.127674,0.00723088);(150.145857,0.00006585);(151.131128,0.00028645);(151.442742,0.0000472);(151.555132,0.0000553);(151.586199,0.0000479);(151.602892,0.00005512);(151.616129,0.00003825);(151.635081,0.00005153);(151.662975,0.00004422);(151.683516,0.0000404);(151.698558,0.00004063);(151.7117,0.00005321);(151.726512,0.00005913);(151.746941,0.0000549);(151.759504,0.00006653);(151.776232,0.00006881);(151.791715,0.00006205);(151.808235,0.00007841);(151.824097,0.00014131);(151.840441,0.00007377);(151.856009,0.00007339);(151.872731,0.00007672);(151.885422,0.00007866);(151.903411,0.00008867);(151.916784,0.00017178);(151.933075,0.00020252);(151.951882,0.00021587);(151.966757,0.00023526);(151.981434,0.00023349);(151.983909,0.00025169);(151.996528,0.00025974);(151.999696,0.00023206);(152.012935,0.00030607);(152.028709,0.00033818);(152.043946,0.00041663);(152.061903,0.00051396);(152.077783,0.00063576);(152.093638,0.00082657);(152.110521,0.0012178);(152.12693,0.00266438);(152.143227,0.26037867);(152.162528,0.00221824);(152.178702,0.00128039);(152.194893,0.00079057);(152.210886,0.0006173);(152.226483,0.00046399);(152.230606,0.00046099);(152.24202,0.00040873);(152.258239,0.00033768);(152.274665,0.00031955);(152.29072,0.00030585);(152.306707,0.00026509);(152.32433,0.00020391);(152.339665,0.00021764);(152.355455,0.00024057);(152.368771,0.0001483);(152.370863,0.00008961);(152.38861,0.00018013);(152.403419,0.00008185);(152.416234,0.00007835);(152.421882,0.00008005);(152.436805,0.00015796);(152.44935,0.00007775);(152.463937,0.00006709);(152.469023,0.00006333);(152.481189,0.00006703);(152.483975,0.00006151);(152.498834,0.00005779);(152.51406,0.00006117);(152.516297,0.00006059);(152.529889,0.00008118);(152.545774,0.00004887);(152.561373,0.00005612);(152.578029,0.00007349);(152.594406,0.00006242);(152.609876,0.00005302);(152.627267,0.00005019);(152.642886,0.00005885);(152.655574,0.0000491);(152.663052,0.00004556);(152.691147,0.00004939);(152.704519,0.00004937);(152.735845,0.00003974);(152.75243,0.00004971);(152.816501,0.00003883);(152.833942,0.00003876);(152.84891,0.00003913);(152.865862,0.00006068);(152.93077,0.00003856);(153.130121,0.0001511);(153.146578,0.02184993);(153.168524,0.00020303);(153.182386,0.00006716);(153.187497,0.00004137);(153.201879,0.00005708);(153.215324,0.00004267);(153.235523,0.00005513);(153.247765,0.00005363);(153.265013,0.00004915);(153.281204,0.00003831);(153.296898,0.00004089);(153.346092,0.00005819);(153.39097,0.00004054);(153.473658,0.00004261);(153.509345,0.00004131);(153.619589,0.00004672);(155.015149,0.00003888);(158.993804,0.00004102);(163.126295,0.00003986);(165.570474,0.00004477);(166.822453,0.00004055);(166.98556,0.00004156);(167.021726,0.00005479);(167.0404,0.00004084);(167.14742,0.00005521);(167.187539,0.00005599);(167.203178,0.00006648);(167.476673,0.00004835);(167.515629,0.00004197);(167.532754,0.00004089);(167.551941,0.00004332);(167.625343,0.00006395);(167.644286,0.00004836);(167.6612,0.00004106);(167.681053,0.00005868);(167.732639,0.00004508);(167.770837,0.00004068);(167.806816,0.00004062);(167.812327,0.00004264);(167.864128,0.00006512);(167.881819,0.00004397);(167.901331,0.00005118);(167.919803,0.00004574);(167.938841,0.00006222);(167.955482,0.00004305);(168.009203,0.00004899);(168.028275,0.00004843);(168.046762,0.00004031);(168.05036,0.00003934);(168.083653,0.00004444);(168.103212,0.00004926);(168.120985,0.00005817);(168.138082,0.00125563);(168.158298,0.000065);(168.175599,0.00005004);(168.181909,0.00004118);(168.19618,0.0000655);(168.232818,0.00005953);(168.251743,0.0000538);(168.267322,0.00004782);(168.269887,0.00004967);(168.288733,0.0000555);(168.308508,0.00005736);(168.324985,0.0000504);(168.360309,0.0000614);(168.36458,0.00004752);(168.379009,0.00005682);(168.399764,0.00007227);(168.417,0.00004848);(168.435871,0.0000453);(168.453495,0.00005023);(168.472436,0.00005598);(168.492483,0.00008365);(168.509663,0.00007216);(168.528231,0.00006655);(168.548578,0.0000793);(168.566599,0.00007317);(168.58539,0.00006765);(168.605034,0.00007607);(168.618262,0.00003903);(168.623298,0.00005925);(168.64166,0.00007144);(168.658013,0.00006874);(168.675483,0.00007499);(168.6939,0.00006615);(168.716792,0.00005829);(168.735135,0.00007036);(168.749684,0.00007104);(168.769704,0.0000826);(168.784557,0.00006679);(168.792102,0.00004622);(168.807083,0.00008431);(168.825862,0.00008295);(168.845222,0.00017838);(168.863607,0.00008261);(168.878288,0.00005168);(168.882291,0.00006755);(168.900957,0.000084);(168.918797,0.00008757);(168.936886,0.00008872);(168.956274,0.00008146);(168.976596,0.00014169);(168.995331,0.0001339);(169.01428,0.0001493);(169.027445,0.00012835);(169.032931,0.00011356);(169.047947,0.00008783);(169.066013,0.00016874);(169.084357,0.0001617);(169.088732,0.00008062);(169.107465,0.00013991);(169.123348,0.00008492);(169.140823,0.00018029);(169.160971,0.00018083);(169.17532,0.00009227);(169.1797,0.00017954);(169.19399,0.00010514);(169.198573,0.00019316);(169.2145,0.00018064);(169.217174,0.00018383);(169.232484,0.00019854);(169.251413,0.00020377);(169.269475,0.00018181);(169.275148,0.00013418);(169.289149,0.00020118);(169.291976,0.00021366);(169.307967,0.00018116);(169.311037,0.00020792);(169.326234,0.00022449);(169.344629,0.00022564);(169.364795,0.00024684);(169.382185,0.00021182);(169.385441,0.00021262);(169.402103,0.0002522);(169.421855,0.00024578);(169.440439,0.00021867);(169.459463,0.00027359);(169.478809,0.00027737);(169.493803,0.00025915);(169.51601,0.00026195);(169.530735,0.00025244);(169.535622,0.00031584);(169.541125,0.00004364);(169.549503,0.00026398);(169.554164,0.00029212);(169.568575,0.00028105);(169.572669,0.00029011);(169.58761,0.00032001);(169.605342,0.00027697);(169.609487,0.00030035);(169.624263,0.00034175);(169.629191,0.00032431);(169.6432,0.00032094);(169.662885,0.00034879);(169.681606,0.00037636);(169.70033,0.00042082);(169.719541,0.00037527);(169.73953,0.0004554);(169.757136,0.0004281);(169.77726,0.00047001);(169.795504,0.00048105);(169.810692,0.00053957);(169.830981,0.0005363);(169.833452,0.00054359);(169.852616,0.00057277);(169.869006,0.0005928);(169.872327,0.00060341);(169.886719,0.00066023);(169.88937,0.00062747);(169.905881,0.00071269);(169.908482,0.00072452);(169.924855,0.00074636);(169.927496,0.00076538);(169.943752,0.00082919);(169.962499,0.00090301);(169.980985,0.00098961);(169.983305,0.00099829);(170.000486,0.00115153);(170.020854,0.00131686);(170.038736,0.00150717);(170.058354,0.00183389);(170.077398,0.00230581);(170.096451,0.00310049);(170.115488,0.00444825);(170.134682,0.00970425);(170.140778,0.00106251);(170.153787,1.0);(170.177023,0.00763391);(170.189727,0.00008848);(170.196121,0.00434635);(170.215269,0.00283914);(170.234207,0.00212161);(170.252923,0.00171104);(170.271424,0.00145642);(170.290564,0.00127125);(170.30963,0.00108677);(170.32889,0.00095619);(170.348572,0.00087424);(170.367045,0.00077937);(170.386317,0.00073548);(170.40378,0.00066042);(170.424203,0.00063);(170.443534,0.00060157);(170.462684,0.00053735);(170.477949,0.00048308);(170.481899,0.00047614);(170.501447,0.00047974);(170.516014,0.00048582);(170.534137,0.00042152);(170.537984,0.0004115);(170.552964,0.00042025);(170.557107,0.0003949);(170.572534,0.00040878);(170.575386,0.00040053);(170.592126,0.00037467);(170.611945,0.00035277);(170.628733,0.00035298);(170.651942,0.00033684);(170.668766,0.00033836);(170.686046,0.00029637);(170.688811,0.00030253);(170.706712,0.0002818);(170.725956,0.00028424);(170.741905,0.00024285);(170.745467,0.00025106);(170.761453,0.00031414);(170.780293,0.00027765);(170.783315,0.00027203);(170.798485,0.00023791);(170.802519,0.000233);(170.821996,0.00027136);(170.836638,0.00022281);(170.840064,0.00024519);(170.85596,0.0002161);(170.874218,0.00024205);(170.894931,0.00024123);(170.914551,0.00021545);(170.933274,0.00023259);(170.951456,0.00020258);(170.970495,0.00021808);(170.989644,0.00020011);(171.006396,0.00016712);(171.023924,0.0001635);(171.027916,0.00017354);(171.043426,0.00018197);(171.046152,0.00017685);(171.062638,0.00020071);(171.064687,0.00020093);(171.080918,0.00017061);(171.08462,0.00013908);(171.100241,0.00022779);(171.116737,0.0002891);(171.119807,0.00032011);(171.138073,0.00070192);(171.157096,0.08655424);(171.180331,0.00067562);(171.199048,0.00043649);(171.217705,0.00030142);(171.221762,0.00032803);(171.236795,0.000244);(171.239603,0.00025192);(171.254794,0.00025778);(171.258043,0.00022705);(171.274457,0.00022683);(171.2771,0.00024348);(171.293576,0.00022867);(171.311574,0.00019956);(171.330797,0.00019842);(171.350991,0.00020125);(171.369643,0.00022187);(171.389464,0.00018489);(171.408238,0.0000927);(171.426277,0.00016957);(171.448809,0.00011417);(171.461787,0.00010427);(171.464362,0.00009052);(171.484352,0.0000805);(171.503646,0.00008533);(171.519724,0.00015944);(171.540069,0.00007951);(171.596797,0.00008409);(171.615674,0.00013403);(171.673855,0.00007595);(171.728883,0.0000819);(171.787025,0.00006712);(171.788576,0.00006716);(171.845347,0.0000785)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(51.397493,0.00017731);(52.293333,0.0001976);(52.396427,0.00018236);(52.85575,0.00018905);(55.952566,0.00016277);(56.817239,0.00018639);(57.033205,0.00674498);(57.505626,0.00019442);(57.974304,0.00026225);(58.271975,0.00021036);(58.84025,0.00020695);(59.012475,0.00469015);(59.046192,0.00021429);(59.919294,0.00018103);(59.965953,0.00188415);(60.54849,0.00017027);(61.474831,0.00019265);(61.582725,0.00016459);(61.98698,0.00076971);(62.703841,0.0001771);(62.952817,0.00023156);(63.004721,0.00019293);(63.930823,0.0001996);(64.867493,0.00021535);(64.978277,0.0001812);(65.001887,0.00045695);(65.426381,0.0001943);(65.997165,0.00018954);(66.254642,0.0001756);(67.017483,0.00017635);(67.748818,0.00018064);(68.381004,0.00016676);(69.033209,0.00350582);(69.427767,0.00019366);(70.028452,0.00111631);(70.831216,0.0001968);(71.012403,0.00327471);(71.04882,0.00125062);(72.43457,0.00021799);(72.673515,0.00022094);(72.688184,0.00016868);(73.009947,0.0002145);(73.637052,0.00018518);(74.59927,0.0001722);(74.652848,0.00018605);(74.986977,0.00042326);(74.989379,0.08496135);(75.007022,0.00039789);(75.960844,0.00253335);(75.988979,0.00592722);(76.427538,0.00019117);(76.968679,0.05522097);(76.983874,0.00017278);(76.986239,0.02719718);(76.99375,0.00103616);(77.968146,0.00097564);(78.957673,0.00130516);(78.96553,0.00025212);(79.023246,0.00019178);(79.054257,0.00022237);(79.93818,0.00109167);(79.956009,0.01127569);(80.025157,0.00026364);(80.479192,0.00023558);(80.961407,0.00036795);(80.96383,0.0199828);(81.033224,0.00423103);(82.532153,0.00022367);(82.959698,0.0006151);(83.012476,0.00706258);(83.048861,0.00111219);(83.461212,0.00020409);(84.008026,0.00019095);(84.043993,0.00101003);(84.608031,0.0001998);(84.985306,0.00020715);(84.996773,0.00018348);(85.028178,0.00455067);(86.333231,0.00022003);(87.007394,0.01142582);(87.043901,0.00055274);(88.002707,0.00041357);(88.01071,0.0001918);(88.039096,0.00698933);(89.022954,0.00277623);(89.958787,0.00024026);(90.987631,0.00020067);(91.020733,0.02792318);(91.882155,0.00021243);(92.020338,0.00434024);(92.02399,0.00101912);(92.325479,0.00018549);(93.000028,0.1103617);(93.003331,0.00136683);(93.01757,0.02569261);(93.024878,0.00129182);(93.766144,0.00022776);(93.999658,0.00960467);(94.002813,0.00140764);(94.979301,0.0349969);(94.996849,0.03747171);(95.004133,0.00290931);(95.012706,0.00161003);(95.048831,0.00169196);(95.379812,0.00019785);(95.978867,0.00022505);(96.019032,0.00026428);(96.044212,0.00019914);(96.958788,0.01964647);(97.028173,0.00282562);(97.064538,0.01305999);(97.929918,0.00079441);(98.023586,0.00025954);(98.059834,0.00080148);(98.954605,0.00254798);(98.963383,0.00030958);(99.043825,0.00164825);(99.080306,0.000927);(99.924465,0.00211364);(101.023073,0.00245878);(101.059541,0.00086859);(103.919122,0.00052332);(104.624015,0.00018592);(104.926853,0.00028642);(106.890948,0.00054144);(106.910701,0.25660754);(106.931969,0.00023587);(107.012493,0.00194201);(107.048897,0.00047231);(108.020443,0.00283544);(109.028168,0.00024862);(109.064613,0.00226147);(110.03605,0.0013252);(111.080159,0.00134158);(111.576231,0.00016614);(114.664619,0.00018798);(116.600506,0.00017601);(118.506007,0.00018067);(118.663418,0.00020648);(118.914732,0.00023924);(120.291491,0.00019257);(120.676311,0.00021196);(120.958261,0.00059689);(121.064424,0.00019477);(122.892959,0.00441154);(122.905612,0.00291818);(122.983363,0.00053746);(123.007519,0.01253316);(123.043867,0.00794638);(123.080374,0.00924775);(124.014546,0.0078534);(124.998868,0.01238272);(125.018432,0.00021083);(125.023151,0.00882472);(125.059644,0.00197135);(125.09091,0.0002144);(125.095982,0.0400556);(126.091293,0.00059245);(126.099377,0.00072952);(130.503693,0.00020629);(130.9793,0.00020654);(132.866728,0.01349445);(132.901985,0.0001878);(133.984819,0.00029005);(134.86411,0.00875317);(134.992838,0.00173026);(135.981725,0.00056267);(137.019285,0.00023526);(138.937092,0.0046642);(138.950387,0.00022032);(139.111672,0.00022023);(139.908498,0.00131673);(141.052076,0.00061149);(141.09081,0.00089788);(141.566826,0.00019859);(141.910236,0.00019667);(144.995304,0.00025334);(145.727733,0.00022916);(148.745525,0.00022068);(148.990191,0.00098326);(149.008484,0.44460767);(149.041378,0.00044073);(149.046114,0.00026316);(150.007291,0.06047737);(150.306231,0.00021215);(150.951017,0.00110673);(150.955509,0.00175484);(150.969375,0.00216176);(150.973104,0.00220429);(150.976521,0.00283646);(150.987777,0.69141153);(151.005365,1.0);(151.012063,0.10677099);(151.039325,0.0038463);(151.075593,0.00076141);(151.986794,0.05128941);(152.004822,0.03798136);(152.011184,0.028872);(152.91599,0.00043908);(152.966961,0.13753751);(152.977869,0.00027013);(152.984719,0.0098236);(152.990828,0.00061091);(153.005943,0.04692444);(153.037407,0.00020665);(153.966297,0.01060403);(154.00911,0.00133168);(154.946263,0.01118659);(154.963824,0.00086507);(160.95789,0.00019977);(162.905097,0.00020466);(163.258573,0.00023528);(165.003635,0.00121204);(166.832427,0.00156384);(166.890299,0.00042338);(166.910051,0.00020396);(166.982859,0.00214662);(167.000804,0.00394831);(167.019504,0.02278482);(167.037042,0.05329215);(167.044156,0.00682557);(167.070227,0.01037486);(167.106689,0.01743444);(167.143128,0.00351133);(167.835133,0.00036603);(168.01894,0.00089698);(168.029143,0.00300734);(168.036604,0.00137708);(168.102197,0.00210764);(168.109996,0.00139129);(168.835245,0.01102445);(168.888748,0.00062883);(168.909944,0.00078178);(168.947766,0.04606814);(168.96145,0.0100138);(168.971477,0.00018501);(168.980524,0.00088175);(168.998378,0.09361022);(169.014391,0.00962921);(169.049666,0.00059176);(169.065584,0.00022512);(169.086083,0.00817265);(169.122453,0.00642723);(169.961173,0.00024271);(169.998036,0.00609681);(170.081156,0.00052169);(170.977646,0.01794053);(171.814047,0.00021442);(171.977397,0.0002327)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(51.970233,0.00027126);(52.680171,0.00026176);(52.816976,0.00026287);(53.01764,0.00028235);(53.04373,0.0010589);(53.044868,0.0004128);(53.674867,0.00026572);(54.602905,0.00026841);(55.452472,0.00026819);(55.475029,0.00026398);(55.637975,0.00029326);(56.354423,0.00025048);(56.394927,0.00025482);(56.489903,0.00025368);(57.033215,0.00939552);(57.034699,0.00026164);(57.22077,0.00024886);(57.974353,0.00084368);(58.343613,0.00029059);(59.0125,0.00974955);(59.246191,0.00025658);(59.401945,0.00025326);(59.965886,0.01766644);(60.911077,0.00028897);(60.965518,0.00027263);(61.724931,0.00028571);(61.962766,0.00390169);(61.986967,0.00062097);(63.179216,0.00028981);(63.538377,0.00024485);(64.306975,0.00025041);(64.576413,0.00027876);(64.865904,0.00026097);(65.001957,0.00639047);(65.01313,0.00052926);(66.094543,0.00026736);(66.57002,0.00029767);(67.350996,0.00025174);(67.487253,0.00026578);(68.687155,0.00027074);(69.007989,0.00025913);(69.033242,0.00536566);(69.099458,0.00026008);(69.942829,0.00031366);(70.049995,0.0002829);(70.289459,0.00024998);(71.012401,0.00289356);(72.729846,0.00025716);(72.795825,0.00026547);(73.010175,0.00263117);(73.064734,0.00026889);(74.292928,0.00028025);(74.977771,0.00077779);(74.989413,0.25917815);(75.007027,0.00244163);(75.960876,0.02408535);(75.988975,0.02387764);(75.992813,0.00168621);(76.382422,0.00029428);(76.951169,0.00036729);(76.96051,0.00032715);(76.968704,0.15950106);(76.971221,0.0028528);(76.980841,0.00040288);(76.983796,0.00094897);(76.986266,0.09602908);(76.993697,0.00846829);(77.957707,0.00325765);(77.968258,0.00438566);(78.957756,0.0025002);(78.965485,0.00043896);(79.420736,0.00024745);(79.956027,0.02188095);(80.025367,0.00063387);(80.963857,0.02960014);(81.008958,0.0007722);(81.033281,0.00757422);(81.951527,0.00034682);(82.802053,0.00028891);(82.943017,0.00026989);(82.95978,0.00036326);(83.012496,0.01343808);(83.048936,0.00145416);(84.04418,0.00087691);(84.21019,0.00029519);(85.02825,0.00277546);(87.007391,0.00451608);(87.043841,0.0003377);(87.199904,0.00027793);(88.039059,0.00576249);(89.023074,0.00434237);(89.831691,0.00028494);(89.924404,0.00266604);(90.70932,0.00026554);(90.91968,0.00027052);(91.017553,0.00057533);(91.020739,0.08061806);(91.503761,0.00024886);(91.932971,0.00026538);(92.020324,0.01012865);(92.023968,0.00263763);(92.983227,0.00094672);(93.000035,0.37446482);(93.017587,0.07098989);(93.02482,0.00493524);(93.028119,0.00029531);(93.445814,0.00025014);(93.53654,0.00024591);(93.9996,0.03603869);(94.003265,0.00711637);(94.021061,0.0003395);(94.979293,0.0929188);(94.996846,0.14229042);(95.00414,0.01418295);(95.012592,0.00981444);(95.048922,0.00244135);(95.485457,0.00027051);(95.933307,0.00025938);(95.978946,0.00139321);(96.0004,0.00037459);(96.909772,0.00026248);(96.958793,0.02707071);(97.028149,0.00207009);(97.064566,0.01219327);(97.930044,0.00260359);(98.954647,0.00378391);(99.04404,0.00076843);(99.92451,0.00307373);(100.266908,0.00028094);(100.849889,0.00029804);(100.867526,0.00025431);(102.035486,0.00028343);(103.918992,0.00200442);(104.926643,0.00045582);(106.88861,0.00036586);(106.910704,0.39895773);(106.93094,0.00148589);(107.012532,0.00552919);(107.286867,0.0003639);(108.02043,0.00732803);(108.827463,0.0002479);(109.02347,0.00030325);(109.064717,0.00255194);(110.05486,0.00026451);(111.007507,0.00029116);(111.080134,0.00028855);(116.431172,0.00025639);(120.95829,0.00096771);(121.064774,0.00033052);(122.015007,0.00028878);(122.286562,0.00027126);(122.547355,0.00028688);(122.89303,0.00276074);(122.905623,0.00597507);(122.983544,0.00030326);(123.007561,0.03404318);(123.039204,0.00027051);(123.044121,0.00097205);(123.080394,0.00288118);(124.015179,0.00988288);(124.998863,0.01052714);(125.023193,0.00491375);(125.096057,0.0133853);(125.403453,0.00028333);(126.736875,0.00031109);(130.979573,0.0003106);(131.28441,0.00027538);(131.749791,0.00025476);(132.866709,0.01530383);(134.86425,0.00865745);(134.918752,0.00029189);(134.956587,0.00029908);(134.973984,0.0004174);(134.992673,0.00107078);(136.97212,0.00212367);(138.551975,0.00031683);(138.937292,0.00031136);(138.951296,0.00541456);(138.968956,0.00459016);(139.194281,0.00028341);(139.908447,0.00057729);(142.431674,0.00028769);(144.47667,0.00030721);(144.84445,0.00032132);(148.576131,0.00029034);(148.974003,0.00047394);(149.008497,0.39017572);(150.00735,0.05423535);(150.634804,0.00030238);(150.953765,0.0009329);(150.972941,0.0039598);(150.976274,0.00091481);(150.987789,0.47456773);(151.005406,1.0);(151.012167,0.10630254);(151.03932,0.00498081);(151.075131,0.00028036);(151.986872,0.035147);(152.004812,0.03578075);(152.011162,0.01521127);(152.931817,0.00059101);(152.966998,0.57580308);(152.984472,0.03221893);(152.995384,0.00022591);(153.00615,0.02336467);(153.938442,0.0006324);(153.966278,0.0410392);(154.009129,0.00028436);(154.946257,0.02061521);(154.963937,0.01135319);(154.970613,0.0018346);(155.935352,0.00381627);(157.244262,0.00026135);(158.593218,0.00026397);(159.972795,0.00032269);(160.579141,0.00027208);(162.598169,0.00029634);(163.099425,0.00027022);(165.362559,0.00026801);(166.889939,0.000991);(167.019147,0.00392129);(167.036861,0.00199792);(167.070382,0.00098301);(167.106906,0.00527148);(168.835295,0.00121779);(168.947702,0.00562734);(168.961879,0.00516142);(168.998439,0.03665407);(169.016003,0.00706437);(169.064546,0.00030783);(169.122297,0.0003448);(169.997974,0.00034071);(170.969879,0.00084839);(170.977748,0.0727018);(170.995667,0.00067199);(171.977365,0.00414085);(172.956713,0.00063293)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(84.081,0.01);(98.096,0.024);(124.112,0.04);(152.144,0.474);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(84.081,0.011);(98.096,0.045);(110.096,0.013);(124.112,0.086);(137.12,0.024);(150.128,0.018);(152.144,1.0);(170.154,0.038)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.012);(96.081,0.01);(98.096,0.043);(110.097,0.014);(124.112,0.076);(137.12,0.023);(150.128,0.013);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.018);(93.07,0.015);(96.081,0.011);(98.096,0.051);(110.096,0.017);(124.112,0.088);(137.12,0.024);(150.128,0.018);(152.143,1.0);(170.154,0.361)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.024);(93.07,0.017);(96.081,0.017);(98.096,0.048);(110.096,0.019);(124.112,0.095);(137.12,0.026);(150.128,0.017);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(124.112,0.013);(152.143,0.113);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.019);(93.07,0.015);(96.081,0.016);(98.096,0.048);(107.086,0.011);(110.096,0.018);(124.112,0.09);(137.12,0.024);(150.128,0.015);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(81.07,0.01);(84.081,0.016);(98.096,0.02);(110.096,0.01);(124.112,0.045);(137.12,0.018);(152.143,0.211);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.021);(93.07,0.018);(96.081,0.011);(98.096,0.04);(107.086,0.01);(110.096,0.015);(124.112,0.082);(137.12,0.024);(150.128,0.016);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.01);(67.054,0.021);(69.07,0.012);(70.065,0.018);(79.054,0.013);(81.07,0.035);(84.081,0.04);(93.07,0.016);(96.081,0.034);(98.096,0.048);(110.096,0.024);(122.096,0.011);(124.112,0.095);(136.112,0.018);(137.12,0.043);(152.143,0.331);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(124.112,0.021);(152.143,0.143);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(84.081,0.024);(93.07,0.018);(96.081,0.01);(98.096,0.044);(110.096,0.019);(124.112,0.082);(137.12,0.025);(150.128,0.014);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.01);(70.065,0.01);(81.07,0.016);(84.081,0.025);(96.081,0.018);(98.096,0.026);(110.096,0.017);(124.112,0.054);(137.12,0.026);(152.143,0.236);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(70.065,0.01);(84.081,0.024);(93.07,0.022);(96.081,0.024);(98.096,0.041);(107.086,0.011);(110.096,0.019);(124.112,0.093);(137.12,0.019);(150.128,0.019);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.022);(67.054,0.026);(69.07,0.016);(70.065,0.029);(79.054,0.02);(81.07,0.052);(82.065,0.01);(84.081,0.064);(93.07,0.024);(96.081,0.048);(97.088,0.014);(98.096,0.053);(110.096,0.038);(122.097,0.019);(124.112,0.121);(136.112,0.026);(137.12,0.054);(150.128,0.012);(152.143,0.335);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.051);(56.049,0.024);(67.054,0.097);(69.07,0.047);(70.065,0.072);(79.054,0.051);(81.07,0.123);(82.065,0.048);(83.073,0.014);(84.081,0.117);(91.054,0.022);(93.07,0.05);(95.086,0.01);(96.081,0.149);(97.089,0.035);(98.097,0.126);(107.085,0.012);(108.08,0.01);(110.096,0.091);(122.096,0.052);(124.112,0.287);(136.112,0.098);(137.12,0.122);(150.128,0.026);(152.144,0.507);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(70.065,0.01);(79.054,0.01);(84.081,0.021);(93.07,0.03);(96.081,0.013);(98.096,0.041);(107.086,0.018);(110.096,0.023);(124.112,0.094);(137.12,0.026);(150.128,0.018);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.162);(56.049,0.053);(67.054,0.212);(69.07,0.101);(70.065,0.169);(79.054,0.157);(81.07,0.283);(82.065,0.129);(83.073,0.028);(84.081,0.263);(91.054,0.063);(93.07,0.101);(95.086,0.025);(96.081,0.334);(97.089,0.056);(98.096,0.187);(107.086,0.036);(110.096,0.146);(122.096,0.157);(124.112,0.489);(136.112,0.253);(137.12,0.194);(150.127,0.025);(152.144,0.576);(170.154,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(79.054,0.018);(84.081,0.024);(93.07,0.028);(96.081,0.016);(98.096,0.046);(110.096,0.016);(124.112,0.1);(137.12,0.027);(152.143,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.302);(56.049,0.136);(67.054,0.542);(69.07,0.171);(70.065,0.35);(79.054,0.354);(81.07,0.727);(82.065,0.291);(83.073,0.121);(84.081,0.538);(91.055,0.148);(93.07,0.124);(96.081,0.998);(98.096,0.367);(108.081,0.126);(110.096,0.372);(122.096,0.379);(124.112,0.978);(136.112,0.637);(137.12,0.262);(152.143,0.759);(170.154,1.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.0253884192);(55.05477522,0.0383778119);(57.07042529,0.0366137372);(67.05477522,0.0311359634);(69.07042529,0.0540996799);(82.06567426,0.0597954527);(84.08132432,0.1147894386);(85.06533991,0.0282869313);(94.06567426,0.0226382658);(96.08132432,0.2560232962);(98.09697438,0.1212350356);(100.1126244,0.05534646);(110.0969744,0.0661623316);(112.0762389,0.1083165511);(112.1126244,0.0627707409);(114.091889,0.2602587729);(116.1075391,0.0314806665);(124.1126244,0.1014723649);(126.091889,0.1698050988);(126.1282745,0.0620242549);(128.1075391,0.1788454818);(128.1439246,0.0210488056);(130.1231891,0.0420459564);(136.1126244,0.1235216203);(138.1282745,1.322913323);(140.1075391,0.0614956286);(140.1439246,0.4073510499);(142.1231891,0.1107820476);(152.1439246,46.23280635);(154.1231891,0.0958556559);(170.1544893,49.6973128)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.3695860195);(43.01838972,0.4735479525);(43.05477522,0.3042871482);(45.03403978,0.430048127);(53.03912516,0.2029216772);(55.05477522,0.0994571493);(57.03403978,0.4128980375);(57.07042529,0.1152091196);(67.05477522,0.1982211321);(71.08607535,0.1509278552);(82.06567426,0.2258133466);(84.08132432,1.172084507);(94.06567426,0.1863426743);(96.08132432,0.7084903515);(98.09697438,0.4919962336);(110.0969744,1.546414093);(112.1126244,0.898305229);(114.091889,0.3740099263);(122.0969744,0.4439218407);(124.1126244,1.662745771);(126.091889,0.3986867061);(126.1282745,1.285606814);(128.1075391,0.8010567707);(136.1126244,1.003315048);(138.1282745,2.003320596);(140.1075391,0.2336242237);(140.1439246,3.86386812);(142.1231891,0.5439209684);(152.1439246,59.7370982);(154.1231891,0.2496466926);(170.1544893,19.41262768)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,1.558654468);(43.05477522,0.9587736763);(53.03912516,1.090432214);(55.05477522,2.394106169);(56.05002419,0.7768147781);(57.07042529,1.871560706);(67.05477522,0.6912016059);(69.07042529,3.420395789);(70.06567426,1.470531801);(71.08607535,1.07761795);(82.06567426,3.005340068);(84.08132432,11.91240686);(86.09697438,1.195861402);(94.06567426,1.132695824);(96.08132432,7.10139095);(98.09697438,2.198962288);(100.1126244,1.525618198);(108.0813243,1.233035275);(110.0969744,7.470005105);(112.1126244,4.619637577);(114.091889,2.061366268);(114.1282745,0.7653058872);(122.0969744,3.522158105);(124.1126244,12.40080083);(126.091889,0.6892967771);(126.1282745,7.100993027);(136.1126244,4.256069804);(138.1282745,1.317727451);(140.1075391,1.295414567);(152.1439246,8.641340041);(154.1231891,1.244484542)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.6501980028);(27.0234751,0.074141289);(29.00273965,0.0976463459);(41.00273965,0.0054518894);(41.03912516,0.0066751311);(43.01838972,0.0602053039);(45.03403978,0.064953507);(55.05477522,0.0198685574);(57.03403978,0.0155568135);(59.04968984,0.0042191776);(71.04968984,0.0024604363);(94.06567426,0.0076771143);(96.08132432,0.0401337359);(98.09697438,0.009088945);(110.0969744,0.0249358755);(112.0762389,0.0038980046);(122.0969744,0.0945028433);(124.0762389,0.0083477189);(124.1126244,0.018024721);(126.091889,0.0507836407);(126.1282745,0.008723348);(128.1075391,0.0184426114);(134.0969744,0.0079029562);(136.1126244,0.4860625066);(138.091889,0.0070548978);(138.1282745,22.28045725);(140.1075391,0.1099440875);(142.1231891,0.0481545725);(150.1282745,12.27239157);(152.1075391,0.3315455554);(168.1388392,63.17055159)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1429447795);(17.00273965,0.8166847389);(39.0234751,0.1984618206);(41.03912516,0.7632826131);(43.05477522,0.2447877795);(53.03912516,0.4214752247);(55.05477522,4.745693503);(57.07042529,0.8832513209);(67.05477522,0.2143369299);(82.06567426,0.2488082916);(83.04968984,0.2549183398);(84.08132432,0.1596530806);(85.06533991,0.9656353243);(87.08098997,0.4133963721);(94.06567426,0.2420283312);(96.08132432,0.3220209313);(108.0813243,0.3082099255);(110.0969744,1.710997403);(112.0762389,0.1351860626);(112.1126244,0.4942700892);(122.0969744,1.547823259);(124.0762389,0.1927625925);(124.1126244,0.2472045862);(126.1282745,0.2518144175);(134.0969744,0.1405717477);(136.1126244,1.790853316);(138.1282745,54.78003821);(140.1075391,0.3351450473);(150.1282745,9.068553994);(152.1075391,1.267062827);(168.1388392,16.69212714)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,1.232613077);(27.0234751,1.441591312);(39.0234751,4.488704452);(41.03912516,4.040542391);(43.01838972,1.057419108);(43.05477522,2.976531189);(53.03912516,1.34895932);(55.05477522,7.290471131);(57.07042529,1.891353058);(66.03437413,2.257056209);(68.05002419,4.153259051);(80.05002419,2.157521923);(82.06567426,7.599725515);(84.08132432,2.455654678);(85.06533991,1.016295907);(94.06567426,1.34043113);(96.08132432,9.532713425);(98.09697438,2.136872736);(108.0813243,1.254601232);(110.0969744,3.881761514);(112.0762389,1.462624924);(122.0969744,6.460453845);(124.0762389,1.390442001);(126.091889,1.986768385);(128.1075391,0.8614207604);(134.0969744,1.013312097);(136.1126244,1.853577075);(138.091889,1.17586224);(138.1282745,11.65006783);(140.1075391,1.430577736);(152.1075391,7.16081475)

Food Sources

	Name	Group
	White lupin beans	Pulses and beans	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for lupinine