PhytoHub: Showing entry for Tomatidine

Tomatidine

Identification

PhytoHub ID

PHUB000855

Name

Tomatidine

Systematic Name

Not Available

Synonyms

5alpha-tomatidan-3beta-ol

CAS Number

Not Available

Average Mass

415.662

Monoisotopic Mass

415.345029693

Chemical Formula

C₂₇H₄₅NO₂

IUPAC Name

(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol

InChI Key

XYNPYHXGMWJBLV-VXPJTDKGSA-N

InChI Identifier

InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.89e-04 g/l
LogS (ALOGPS): -6.34
LogP (ALOGPS): 4.72
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 41.49
Refractivity: 121.09679999999999
Polarizability: 51.867651146678305
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 9.541647886074307
pKa (strongest acidic): 18.2963963211217
Number of Rings: 6
Rule of Five: No
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 9629
PubChem: 65576
ChEBI: 95189
Chemistry Dashboard: DTXSID0037102
PeakForestCompound: 000655

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

Metabolite Family: N-containing compound metabolites
Metabolite Class: Alkaloid metabolites
Metabolite Sub-class: Steroid alkaloids (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Tomatine	N-containing compounds	Alkaloids	Steroid alkaloids	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Steroids and steroid derivatives
Super-class: Lipids and lipid-like molecules
Sub-class: Steroidal alkaloids
Direct Parent Name: Spirosolanes and derivatives
Alternative Parent Names: ["3-beta-hydroxysteroids", "Alkaloids and derivatives", "Azacyclic compounds", "Azaspirodecane derivatives", "Azasteroids and derivatives", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Oxacyclic compounds", "Piperidines", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations: ["3beta-hydroxy steroid", "Solanidines and alkaloid derivatives", "Steroidal alkaloids", "azaspiro compound", "oxaspiro compound"]
Substituent Names: ["3-beta-hydroxysteroid", "3-hydroxysteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azaspirodecane", "Azasteroid", "Cyclic alcohol", "Hemiaminal", "Hydrocarbon derivative", "Hydroxysteroid", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Piperidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Spirosolane skeleton", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0542,0.00800801);(67.0542,0.06506507);(68.0496,0.00700701);(69.0698,0.01401401);(70.0651,0.05305305);(77.0387,0.01301301);(79.0543,0.15215215);(81.0699,0.13113113);(82.0652,0.00800801);(91.0542,0.11211211);(93.0699,0.18718719);(94.065,0.00600601);(95.0856,0.16116116);(96.0807,0.01901902);(98.0964,0.01601602);(105.0699,0.34834835);(107.0855,0.21521522);(108.0808,0.00900901);(109.1012,0.07907908);(110.096,0.00500501);(117.0698,0.02902903);(119.0855,0.1951952);(121.1012,0.06206206);(122.0962,0.01101101);(123.117,0.01101101);(124.1121,0.12512513);(125.1201,0.01001001);(126.1277,0.13913914);(129.07,0.00600601);(131.0855,0.05905906);(133.1012,0.13213213);(135.1168,0.05605606);(136.112,0.004004);(138.1281,0.00600601);(143.0856,0.01901902);(144.0935,0.00600601);(145.1012,0.10910911);(147.1168,0.25025025);(148.1121,0.01001001);(149.1326,0.04504505);(150.1277,0.03903904);(157.1012,0.01401401);(159.1169,0.15615616);(161.1325,1.0);(162.128,0.00800801);(163.1119,0.004004);(164.1435,0.04604605);(171.1171,0.02002002);(173.1325,0.04704705);(185.1324,0.02102102);(187.1484,0.01801802);(199.1483,0.03103103);(213.1642,0.01201201);(255.2108,0.02402402)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.19219219);(69.0698,0.05305305);(70.0651,0.06206206);(77.0386,0.17217217);(79.0543,0.47847848);(80.0496,0.03203203);(81.0699,0.2952953);(82.0651,0.05205205);(91.0542,0.80680681);(93.0699,0.39139139);(94.0652,0.07607608);(95.0491,0.03303303);(95.0729,0.03003003);(95.0855,0.15515516);(96.0808,0.05605606);(103.0544,0.05005005);(104.062,0.02002002);(105.0699,1.0);(106.065,0.01501502);(107.0856,0.13813814);(108.0808,0.08408408);(109.1012,0.03103103);(110.0963,0.04104104);(115.0543,0.02902903);(116.062,0.02002002);(117.0699,0.15815816);(119.0856,0.46046046);(120.0811,0.02402402);(121.1013,0.01401401);(122.0964,0.02902903);(124.1123,0.05005005);(126.1278,0.01801802);(128.0622,0.02702703);(129.07,0.07307307);(130.0777,0.03703704);(131.0856,0.11811812);(133.1012,0.09209209);(134.096,0.02302302);(136.1119,0.03003003);(142.0775,0.02602603);(143.0856,0.03803804);(144.0937,0.03203203);(145.1011,0.05005005);(147.1169,0.03803804);(148.1121,0.03503504);(150.1277,0.07407407);(157.1015,0.03003003);(161.1324,0.06606607);(162.1278,0.03303303);(164.1434,0.02502503)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0698,0.001001);(119.0856,0.003003);(121.1009,0.002002);(124.1122,0.004004);(126.1279,0.04104104);(128.0622,0.001001);(129.0695,0.001001);(131.0857,0.01101101);(133.1014,0.01201201);(135.1169,0.01001001);(143.0859,0.002002);(145.1014,0.03703704);(147.117,0.04404404);(149.1327,0.00700701);(151.1119,0.004004);(157.1015,0.003003);(159.1171,0.05305305);(161.1327,0.14214214);(163.1119,0.01801802);(171.1171,0.00600601);(173.1327,0.04804805);(175.1483,0.00500501);(177.1271,0.002002);(185.1327,0.01801802);(187.1482,0.01201201);(189.1639,0.002002);(191.1435,0.003003);(199.1483,0.02702703);(201.164,0.003003);(213.164,0.01901902);(215.1793,0.01001001);(226.1725,0.001001);(227.1794,0.01601602);(255.211,0.45945946);(273.2215,0.34534535);(398.342,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	low	View Spectrum	(126.1276,0.004004);(131.0856,0.001001);(145.1012,0.002002);(147.1167,0.002002);(159.1169,0.002002);(161.1324,0.00700701);(163.1116,0.001001);(173.1324,0.003003);(199.1476,0.001001);(213.1636,0.001001);(227.1788,0.001001);(255.2108,0.04504505);(273.2212,0.04004004);(398.3421,0.11911912);(416.3522,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0698,0.001001);(119.0857,0.00700701);(121.1012,0.003003);(124.1121,0.00600601);(126.1278,0.05205205);(128.0624,0.002002);(129.0701,0.00500501);(130.0776,0.001001);(131.0856,0.01901902);(133.1013,0.02202202);(135.1169,0.01101101);(143.0857,0.004004);(144.0936,0.002002);(145.1013,0.04604605);(147.1169,0.06206206);(149.1326,0.00900901);(151.1117,0.00500501);(157.1012,0.00500501);(159.117,0.04804805);(161.1326,0.16116116);(163.1119,0.01801802);(164.1434,0.001001);(171.1171,0.00900901);(173.1327,0.06106106);(175.1482,0.00800801);(177.1275,0.002002);(185.1326,0.02802803);(187.1483,0.01601602);(189.1637,0.003003);(191.1433,0.003003);(199.1482,0.03803804);(201.1638,0.002002);(213.1639,0.02902903);(215.1796,0.01501502);(227.1797,0.02002002);(253.1942,0.001001);(255.2109,0.52652653);(273.2213,0.36936937);(398.342,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0698,0.002002);(119.0857,0.00700701);(121.1012,0.004004);(124.1121,0.00600601);(126.1278,0.04804805);(128.062,0.001001);(129.07,0.003003);(131.0856,0.01601602);(133.1013,0.01901902);(135.1169,0.01201201);(143.0855,0.003003);(144.0932,0.001001);(145.1013,0.04104104);(147.1169,0.05405405);(149.1326,0.00800801);(151.1118,0.00600601);(157.1013,0.003003);(159.1169,0.04604605);(161.1326,0.13813814);(163.1118,0.01901902);(163.1481,0.001001);(171.1169,0.00900901);(173.1326,0.05705706);(175.1483,0.00700701);(177.1276,0.001001);(185.1327,0.02202202);(187.1484,0.01401401);(189.1638,0.003003);(191.1431,0.002002);(199.1482,0.03403403);(201.1647,0.003003);(213.164,0.02602603);(215.1795,0.01101101);(226.1727,0.001001);(227.1797,0.01901902);(255.2109,0.48648649);(273.2213,0.35435435);(381.3155,0.001001);(398.3419,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0699,0.002002);(119.0856,0.004004);(121.1011,0.004004);(124.1122,0.00600601);(126.1278,0.04504505);(128.0624,0.001001);(129.0697,0.003003);(131.0856,0.01201201);(133.1013,0.01501502);(135.1169,0.01001001);(143.0855,0.004004);(145.1013,0.04304304);(147.1169,0.05505506);(149.1324,0.00700701);(151.1122,0.00500501);(157.1015,0.00500501);(159.1169,0.05905906);(161.1325,0.17317317);(163.1118,0.01801802);(164.1429,0.001001);(171.117,0.00800801);(173.1325,0.05705706);(175.1482,0.00700701);(185.1325,0.02402402);(187.1482,0.01501502);(189.1633,0.002002);(191.1431,0.001001);(199.1481,0.03403403);(213.1638,0.02502503);(215.1796,0.01201201);(227.1795,0.02002002);(255.2108,0.4964965);(273.2212,0.35235235);(398.3417,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(65.0387,0.00800801);(67.0543,0.18518519);(69.07,0.03803804);(70.0652,0.05605606);(77.0386,0.11811812);(79.0543,0.40940941);(80.0496,0.02002002);(81.0699,0.31231231);(82.0652,0.05005005);(91.0543,0.65165165);(93.0699,0.45245245);(94.0652,0.05805806);(95.0493,0.02402402);(95.073,0.02502503);(95.0856,0.24224224);(96.0808,0.04404404);(103.0542,0.02202202);(105.0699,1.0);(106.0648,0.00800801);(107.0856,0.19219219);(108.0809,0.06506507);(109.0888,0.01601602);(109.1013,0.04504505);(110.0965,0.04804805);(115.0541,0.01301301);(116.062,0.01101101);(117.07,0.12912913);(119.0856,0.47747748);(120.0807,0.01001001);(121.1012,0.03203203);(122.0965,0.03503504);(124.1123,0.07507508);(126.1279,0.04904905);(128.0619,0.01101101);(129.0701,0.04404404);(130.0778,0.03103103);(131.0856,0.13013013);(133.1013,0.11911912);(134.0967,0.01501502);(135.1168,0.01601602);(136.1124,0.02202202);(142.0771,0.01301301);(143.0856,0.04104104);(144.0933,0.03503504);(145.1013,0.06906907);(147.1169,0.08308308);(148.1123,0.04204204);(150.1279,0.08708709);(157.1013,0.02302302);(159.117,0.04804805);(161.1327,0.18218218);(162.1275,0.02802803);(164.1437,0.02902903);(171.1172,0.00900901)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(119.0856,0.003003);(121.1011,0.001001);(124.1121,0.00500501);(126.1278,0.03703704);(131.0856,0.00800801);(133.1013,0.01001001);(135.1169,0.00800801);(143.0853,0.001001);(145.1013,0.03103103);(147.117,0.03403403);(149.1327,0.004004);(151.112,0.004004);(157.1014,0.002002);(159.117,0.04004004);(161.1326,0.09009009);(163.1118,0.01301301);(171.1174,0.00600601);(173.1326,0.03603604);(175.1481,0.00500501);(185.1327,0.01401401);(187.1483,0.01001001);(189.1641,0.002002);(199.1482,0.02202202);(213.1641,0.01801802);(215.1797,0.00900901);(227.1798,0.01201201);(255.2111,0.39439439);(273.2215,0.32632633);(398.3423,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.09309309);(69.07,0.02202202);(70.0651,0.05705706);(77.0387,0.01601602);(79.0543,0.21521522);(81.0699,0.17217217);(82.0652,0.00800801);(83.0855,0.01301301);(91.0543,0.2032032);(93.0699,0.27927928);(94.0652,0.01301301);(95.0856,0.21121121);(96.0809,0.02602603);(97.0649,0.00800801);(98.0965,0.01901902);(105.0699,0.54554555);(107.0855,0.25625626);(108.0809,0.01701702);(109.1013,0.07907908);(110.0966,0.01101101);(117.0699,0.04504505);(119.0856,0.29329329);(121.1012,0.07807808);(122.0969,0.01101101);(123.1174,0.00700701);(124.1122,0.12012012);(125.1199,0.01401401);(126.1278,0.15415415);(129.0698,0.01701702);(131.0856,0.08408408);(133.1013,0.15115115);(135.1168,0.05205205);(136.1123,0.01001001);(138.1279,0.00900901);(143.0854,0.02702703);(145.1013,0.12312312);(147.117,0.27427427);(148.112,0.01301301);(149.1327,0.04404404);(150.1278,0.05405405);(157.1014,0.02102102);(159.117,0.14614615);(161.1326,1.0);(164.1436,0.05705706);(171.1172,0.02102102);(173.1326,0.05205205);(185.1328,0.02402402);(187.1484,0.01901902);(199.1483,0.01901902);(213.1632,0.01701702)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(65.0387,0.02002002);(67.0543,0.2012012);(69.0701,0.03403403);(70.0652,0.06106106);(77.0387,0.21421421);(79.0543,0.46746747);(80.0496,0.04304304);(81.07,0.28228228);(82.0652,0.06206206);(91.0543,0.89189189);(93.0699,0.32132132);(94.0652,0.06906907);(95.0492,0.04304304);(95.0728,0.02202202);(95.0856,0.12912913);(96.0811,0.03703704);(103.0542,0.04504505);(105.07,1.0);(107.0856,0.11111111);(108.0808,0.05305305);(110.0966,0.03703704);(117.07,0.17117117);(119.0857,0.39239239);(122.0965,0.02902903);(124.1124,0.05105105);(128.0625,0.03103103);(129.07,0.07507508);(130.078,0.03503504);(131.0855,0.09409409);(133.1013,0.07007007);(143.0858,0.03203203);(145.1009,0.03303303);(147.1169,0.02602603);(148.1118,0.04504505);(150.1278,0.07107107);(161.1326,0.04304304);(162.128,0.02502503)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.02202202);(69.0697,0.00700701);(70.0651,0.05605606);(79.0542,0.05005005);(81.0699,0.04704705);(83.0854,0.004004);(91.0542,0.02802803);(93.0699,0.05105105);(95.0855,0.06606607);(96.0808,0.00500501);(98.0964,0.00800801);(105.0698,0.06306306);(107.0855,0.09109109);(109.1012,0.04004004);(114.0912,0.02502503);(117.0698,0.01401401);(119.0856,0.03903904);(121.1011,0.04904905);(123.0807,0.004004);(123.1167,0.01501502);(124.112,0.10910911);(126.1277,0.23323323);(131.0854,0.03003003);(133.1011,0.07107107);(135.1168,0.07007007);(145.1012,0.08108108);(147.1168,0.2022022);(149.1325,0.05105105);(150.1281,0.003003);(151.1117,0.01401401);(159.1169,0.11811812);(161.1325,1.0);(163.1118,0.02502503);(164.1433,0.01501502);(171.1167,0.00800801);(173.1325,0.05905906);(175.1483,0.01301301);(185.1325,0.01901902);(187.1481,0.01801802);(189.1636,0.004004);(199.1481,0.02802803);(213.1636,0.01601602);(215.1792,0.01101101);(227.1792,0.00600601);(255.2108,0.19419419);(273.2212,0.05905906);(398.342,0.03103103);(416.3522,0.04304304)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(65.0386,0.03203203);(67.0543,0.21721722);(70.0652,0.06906907);(77.0387,0.29229229);(79.0543,0.49449449);(80.0495,0.03903904);(81.0699,0.25325325);(82.0652,0.03703704);(91.0543,1.0);(93.07,0.29329329);(94.0652,0.12712713);(95.0493,0.04804805);(95.0855,0.09209209);(96.0809,0.03403403);(103.0542,0.06106106);(104.0624,0.04004004);(105.0699,0.91891892);(107.0856,0.07707708);(108.081,0.07407407);(109.089,0.02702703);(110.0966,0.05105105);(115.0544,0.04404404);(117.07,0.17917918);(119.0857,0.30630631);(122.0965,0.03203203);(124.1123,0.03103103);(129.0703,0.0970971);(130.0776,0.03403403);(131.0858,0.11411411);(133.1014,0.05805806);(143.0856,0.03903904);(144.0933,0.02502503);(145.1008,0.02602603);(148.1125,0.05405405);(150.1281,0.04804805);(162.1278,0.02302302)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(105.0695,0.001001);(119.0856,0.00600601);(121.1012,0.004004);(124.1121,0.00600601);(126.1278,0.04404404);(128.0624,0.001001);(129.0701,0.002002);(131.0855,0.01201201);(133.1012,0.01601602);(135.1169,0.01001001);(143.0859,0.002002);(144.093,0.002002);(145.1013,0.03503504);(147.1169,0.04304304);(149.1327,0.00600601);(151.1118,0.004004);(157.1013,0.004004);(159.1169,0.04004004);(161.1326,0.11311311);(163.1118,0.01601602);(163.1481,0.001001);(171.1168,0.00700701);(173.1326,0.05105105);(175.1483,0.00600601);(177.1268,0.002002);(185.1327,0.01901902);(187.1482,0.01301301);(189.1639,0.002002);(191.1432,0.002002);(199.1482,0.03103103);(201.1639,0.003003);(213.1639,0.02302302);(215.1795,0.01201201);(226.1717,0.001001);(227.1795,0.01601602);(255.2109,0.45345345);(273.2213,0.34034034);(381.3156,0.001001);(398.3419,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.03803804);(69.0699,0.01501502);(70.0651,0.04404404);(77.0387,0.00700701);(79.0543,0.10810811);(81.0699,0.09309309);(82.0652,0.00500501);(83.0856,0.00600601);(91.0543,0.08008008);(93.0699,0.12712713);(94.0653,0.00600601);(95.0856,0.12912913);(96.0808,0.01401401);(97.0649,0.004004);(98.0964,0.01301301);(105.0699,0.22022022);(107.0856,0.16216216);(109.1012,0.05805806);(117.0699,0.02502503);(119.0856,0.12212212);(121.1012,0.06406406);(122.0965,0.00700701);(123.117,0.01401401);(124.1121,0.11811812);(125.1197,0.00800801);(126.1278,0.14514515);(131.0856,0.04504505);(133.1012,0.0950951);(135.1168,0.06406406);(136.1123,0.00700701);(138.1278,0.00600601);(143.0856,0.00600601);(145.1013,0.08708709);(147.1169,0.24724725);(148.1122,0.00500501);(149.1326,0.05005005);(150.1278,0.02502503);(151.112,0.00600601);(157.1015,0.01101101);(159.117,0.13013013);(161.1326,1.0);(163.1119,0.01101101);(163.1482,0.003003);(164.1435,0.03603604);(171.1172,0.01101101);(173.1327,0.05405405);(175.1481,0.00800801);(185.1325,0.01301301);(187.1483,0.01201201);(199.1481,0.03103103);(201.1638,0.00500501);(213.1641,0.01201201);(215.1793,0.004004);(227.1804,0.003003);(255.2109,0.03703704);(398.3418,0.00600601)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0698,0.002002);(119.0856,0.00600601);(121.1008,0.003003);(124.1121,0.00500501);(126.1278,0.04604605);(128.062,0.003003);(129.0703,0.002002);(131.0856,0.01301301);(133.1012,0.01501502);(135.1169,0.01101101);(143.0858,0.003003);(144.0929,0.001001);(145.1012,0.04204204);(147.1169,0.05405405);(149.1325,0.00700701);(151.1118,0.003003);(157.1012,0.004004);(159.1169,0.05505506);(161.1326,0.17117117);(163.1118,0.01801802);(171.1169,0.00800801);(173.1326,0.05905906);(175.1482,0.00800801);(177.1273,0.001001);(185.1326,0.02302302);(187.1481,0.01301301);(189.1636,0.003003);(199.1482,0.03703704);(213.1637,0.02702703);(215.1794,0.01201201);(227.1796,0.01601602);(255.2108,0.51351351);(273.2212,0.36236236);(398.3418,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0541,0.01401401);(69.07,0.01101101);(70.065,0.06506507);(79.0542,0.03903904);(81.0699,0.03903904);(91.0542,0.03003003);(93.0698,0.03203203);(95.0855,0.05405405);(96.0809,0.01801802);(105.0697,0.04904905);(107.0854,0.07607608);(109.1012,0.03403403);(114.0912,0.08808809);(119.0853,0.03203203);(121.1011,0.04604605);(123.1171,0.00900901);(124.112,0.12112112);(126.1276,0.44644645);(131.0855,0.02402402);(133.101,0.06706707);(135.1167,0.07007007);(145.1011,0.07707708);(147.1167,0.20720721);(149.1323,0.03703704);(151.1121,0.00900901);(159.1167,0.11611612);(161.1324,1.0);(163.1116,0.04404404);(173.1323,0.06406406);(175.1477,0.01501502);(185.1327,0.01901902);(187.1481,0.01601602);(199.1476,0.02502503);(213.1637,0.02102102);(215.179,0.01501502);(227.1801,0.00900901);(255.2106,0.37037037);(273.221,0.23223223);(398.3418,0.08908909);(416.3519,0.50950951)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0699,0.001001);(119.0856,0.00800801);(121.1013,0.004004);(124.1122,0.00500501);(126.1278,0.05305305);(128.0623,0.002002);(129.0702,0.004004);(131.0856,0.01301301);(133.1013,0.01801802);(135.1169,0.01301301);(143.0855,0.00500501);(145.1013,0.04104104);(147.117,0.05705706);(149.1327,0.00900901);(151.1119,0.00600601);(157.1015,0.004004);(159.117,0.05505506);(161.1327,0.17717718);(163.1119,0.01801802);(171.1171,0.00900901);(173.1327,0.06206206);(175.1482,0.00600601);(177.1277,0.002002);(185.1327,0.02502503);(187.1483,0.01501502);(189.1638,0.003003);(191.1432,0.002002);(199.1482,0.03903904);(201.1644,0.002002);(213.1639,0.02602603);(215.1795,0.01301301);(227.1796,0.02102102);(253.196,0.001001);(255.2109,0.53153153);(273.2214,0.36336336);(398.342,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(119.0857,0.001001);(124.1122,0.001001);(126.1278,0.01701702);(131.0856,0.004004);(133.1013,0.003003);(135.117,0.003003);(145.1013,0.01001001);(147.1169,0.01401401);(149.1328,0.002002);(151.1118,0.001001);(157.1017,0.001001);(159.1169,0.00900901);(161.1326,0.03003003);(163.1118,0.004004);(171.1171,0.001001);(173.1326,0.01501502);(175.148,0.001001);(185.1326,0.00500501);(187.1483,0.004004);(189.1642,0.001001);(199.1482,0.01001001);(213.164,0.00600601);(215.1798,0.004004);(227.1798,0.00500501);(255.211,0.15915916);(273.2215,0.14414414);(398.3424,0.41341341);(416.3526,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(124.1122,0.02602603);(126.1278,0.05205205);(161.1327,0.11611612);(191.2739,0.02402402);(255.2103,0.06306306);(273.2219,0.07407407);(398.342,0.04504505);(416.3527,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0542,0.02902903);(69.0699,0.00600601);(70.0651,0.04404404);(79.0542,0.08108108);(81.0699,0.07207207);(83.0857,0.00600601);(91.0542,0.05405405);(93.0699,0.08908909);(95.0855,0.1011011);(96.0809,0.00900901);(98.0964,0.01201201);(105.0698,0.13513514);(107.0855,0.14314314);(109.1011,0.05305305);(114.0912,0.01001001);(117.0698,0.01701702);(119.0855,0.08308308);(121.1011,0.05405405);(123.0799,0.00600601);(123.1167,0.01401401);(124.112,0.10710711);(126.1277,0.16416416);(131.0855,0.03903904);(133.1011,0.08508509);(135.1168,0.06306306);(143.0857,0.00700701);(145.1011,0.09009009);(147.1168,0.25525526);(149.1325,0.05005005);(150.1278,0.01701702);(151.1114,0.00700701);(157.1015,0.01101101);(159.1168,0.13013013);(161.1324,1.0);(163.1118,0.01501502);(163.1479,0.004004);(164.1434,0.02602603);(171.1173,0.00700701);(173.1325,0.06806807);(175.1483,0.00600601);(185.1325,0.01601602);(187.1482,0.01701702);(199.148,0.03103103);(213.164,0.01601602);(215.18,0.00500501);(226.1725,0.003003);(227.1796,0.00600601);(255.2108,0.08108108);(273.2215,0.01001001);(398.342,0.01001001)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(124.1119,0.00500501);(126.1278,0.04104104);(129.0705,0.003003);(131.0854,0.01101101);(133.1012,0.01501502);(135.1169,0.01201201);(145.1012,0.03603604);(147.1168,0.04904905);(149.1327,0.00800801);(151.1117,0.00500501);(157.101,0.00500501);(159.1169,0.06306306);(161.1325,0.19419419);(163.1119,0.01501502);(171.1169,0.01001001);(173.1325,0.05505506);(175.1487,0.004004);(185.1327,0.01701702);(187.1486,0.01301301);(189.1633,0.004004);(191.1438,0.003003);(199.148,0.03203203);(213.1638,0.02302302);(215.1795,0.00700701);(227.1791,0.01501502);(255.2108,0.5045045);(273.2212,0.35635636);(398.3417,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0541,0.00800801);(67.0542,0.14114114);(69.0699,0.03803804);(70.0651,0.07207207);(77.0385,0.03703704);(79.0542,0.33633634);(80.0494,0.01001001);(81.0699,0.28228228);(82.0651,0.02002002);(83.0857,0.01001001);(84.0808,0.01901902);(91.0542,0.35735736);(93.0699,0.42342342);(94.0652,0.02002002);(95.0729,0.01601602);(95.0855,0.32032032);(96.0808,0.04204204);(98.0965,0.02702703);(105.0698,0.87287287);(107.0855,0.33433433);(108.0807,0.02902903);(109.0884,0.01801802);(109.1011,0.0980981);(110.0963,0.02102102);(117.0698,0.08308308);(119.0855,0.48648649);(121.1012,0.07807808);(122.0963,0.03503504);(123.1167,0.01001001);(124.112,0.15515516);(125.12,0.02102102);(126.1277,0.14414414);(129.0698,0.01601602);(131.0855,0.14114114);(133.1011,0.20820821);(135.1167,0.04904905);(136.112,0.01501502);(138.1277,0.01701702);(143.0856,0.03503504);(144.0932,0.02302302);(145.1011,0.15815816);(147.1168,0.30730731);(148.1118,0.02602603);(149.1325,0.04404404);(150.1278,0.08208208);(157.1012,0.03303303);(159.1168,0.16716717);(161.1325,1.0);(162.1277,0.02102102);(164.1433,0.06706707);(171.117,0.02902903);(173.1326,0.04804805);(175.1485,0.00600601);(176.1432,0.00700701);(185.1324,0.02402402);(187.148,0.01201201);(199.1479,0.03103103);(213.164,0.00800801)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.054,0.01101101);(67.0542,0.16116116);(68.0495,0.01001001);(69.0699,0.04004004);(70.0651,0.07107107);(77.0386,0.06706707);(79.0542,0.38038038);(80.0495,0.02302302);(81.0699,0.29129129);(82.0651,0.03103103);(83.0857,0.00900901);(84.0808,0.01401401);(91.0542,0.48248248);(93.0699,0.43443443);(94.0651,0.03903904);(95.073,0.01801802);(95.0855,0.27727728);(96.0808,0.03803804);(98.0965,0.02002002);(105.0699,1.0);(107.0855,0.26726727);(108.0809,0.04104104);(109.0885,0.01601602);(109.1012,0.06506507);(110.0963,0.02502503);(117.0699,0.1041041);(119.0855,0.49049049);(121.1013,0.04504505);(122.0965,0.02502503);(123.1168,0.00700701);(124.112,0.10610611);(126.1277,0.07607608);(128.0622,0.00600601);(129.0698,0.03003003);(130.0779,0.02102102);(131.0855,0.12512513);(133.1012,0.15215215);(135.1166,0.02702703);(136.1117,0.02202202);(138.1277,0.01001001);(143.0855,0.03803804);(144.0931,0.03003003);(145.1012,0.12512513);(147.1168,0.14814815);(148.1119,0.03203203);(149.1326,0.02002002);(150.1278,0.10610611);(157.1014,0.03003003);(159.1169,0.08408408);(161.1325,0.43543544);(162.128,0.02002002);(164.1433,0.04404404);(171.1169,0.01401401);(173.1322,0.02202202);(176.1434,0.00800801);(185.133,0.00900901)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(119.0853,0.003003);(121.1013,0.002002);(124.112,0.004004);(126.1278,0.04104104);(129.07,0.003003);(131.0856,0.01101101);(133.1014,0.01201201);(135.1168,0.01001001);(143.0854,0.004004);(145.1012,0.03703704);(147.117,0.04804805);(149.1327,0.00700701);(151.1115,0.003003);(157.1013,0.002002);(159.117,0.06406406);(161.1326,0.17117117);(163.1119,0.01601602);(171.117,0.00800801);(173.1327,0.05005005);(175.1481,0.00700701);(177.1275,0.003003);(185.1327,0.01901902);(187.1482,0.01201201);(189.1643,0.002002);(199.1481,0.03203203);(213.1638,0.02302302);(215.1798,0.00900901);(227.1796,0.01901902);(255.2109,0.50650651);(273.2213,0.34734735);(398.342,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0541,0.00900901);(65.0385,0.01201201);(67.0542,0.17717718);(69.0698,0.04704705);(70.0651,0.07107107);(77.0386,0.07907908);(79.0542,0.4024024);(80.0494,0.01701702);(81.0699,0.3043043);(82.0651,0.03503504);(91.0542,0.51551552);(93.0699,0.43743744);(94.0651,0.04404404);(95.0491,0.02102102);(95.073,0.03203203);(95.0855,0.23223223);(96.0807,0.03803804);(103.0543,0.01001001);(105.0698,1.0);(107.0855,0.22422422);(108.0807,0.05205205);(109.0884,0.01201201);(109.1011,0.04204204);(110.0964,0.03703704);(115.0541,0.01001001);(116.0625,0.00800801);(117.0699,0.12112112);(119.0855,0.47947948);(121.1012,0.04004004);(122.0964,0.03303303);(124.1121,0.09309309);(126.1276,0.05205205);(129.0699,0.03303303);(130.0779,0.02302302);(131.0855,0.12512513);(133.1012,0.13013013);(134.0965,0.01901902);(135.1168,0.01901902);(136.112,0.01801802);(142.078,0.01301301);(143.0855,0.03203203);(144.0933,0.02402402);(145.1012,0.09009009);(147.1168,0.10510511);(148.1121,0.05305305);(149.1323,0.01101101);(150.1278,0.0960961);(157.1013,0.02502503);(159.1168,0.06606607);(161.1325,0.28028028);(162.1276,0.02502503);(164.1434,0.03703704);(171.1168,0.01501502);(173.1321,0.00900901);(185.1319,0.00700701)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(105.0702,0.002002);(119.0857,0.00500501);(121.1012,0.003003);(124.1122,0.00500501);(126.1278,0.04504505);(128.0623,0.002002);(129.07,0.002002);(131.0857,0.01401401);(133.1013,0.01401401);(135.1169,0.01001001);(143.0856,0.003003);(144.0933,0.002002);(145.1013,0.03903904);(147.117,0.05005005);(149.1328,0.00600601);(151.1119,0.00600601);(157.1014,0.00500501);(159.117,0.04504505);(161.1327,0.14214214);(163.1119,0.01801802);(163.1481,0.001001);(164.1432,0.001001);(171.1169,0.00800801);(173.1327,0.05405405);(175.1484,0.00700701);(177.1279,0.002002);(185.1327,0.02302302);(187.1484,0.01301301);(189.164,0.003003);(191.1429,0.002002);(199.1482,0.03203203);(201.164,0.003003);(213.164,0.02302302);(215.1797,0.01301301);(226.1722,0.001001);(227.1797,0.01701702);(255.2109,0.49149149);(273.2214,0.36336336);(398.3419,1.0)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(67.0543,0.13513514);(69.0699,0.04004004);(70.0652,0.08408408);(77.0387,0.03903904);(79.0543,0.34834835);(81.07,0.28128128);(91.0544,0.42542543);(93.07,0.41841842);(94.0651,0.02302302);(95.0857,0.23823824);(96.0809,0.04804805);(105.07,1.0);(107.0857,0.3013013);(108.0812,0.02802803);(109.1013,0.07807808);(110.0968,0.02202202);(117.0699,0.09009009);(119.0857,0.5035035);(121.1013,0.06106106);(122.0966,0.02502503);(123.1163,0.01801802);(124.1123,0.11711712);(126.1279,0.11311311);(129.0704,0.02702703);(131.0857,0.14814815);(133.1013,0.21621622);(135.1172,0.03603604);(143.0859,0.02902903);(144.0936,0.02602603);(145.1013,0.12012012);(147.117,0.22922923);(148.1121,0.04104104);(150.128,0.1041041);(157.1009,0.03103103);(159.117,0.11611612);(161.1328,0.73073073);(164.1437,0.04704705);(173.1331,0.03803804);(185.1332,0.02302302);(187.1482,0.01501502)
LC-MS/MS	LC-ESI-ITFT	Positive	high	View Spectrum	(55.0543,0.00900901);(67.0542,0.17817818);(69.0698,0.03203203);(70.0651,0.06906907);(77.0386,0.12512513);(79.0543,0.46046046);(80.0495,0.03103103);(81.0699,0.31431431);(82.0653,0.02502503);(91.0542,0.66266266);(93.0699,0.40840841);(94.0651,0.06706707);(95.0492,0.03403403);(95.0729,0.01701702);(95.0856,0.18418418);(96.0809,0.04404404);(103.0544,0.03103103);(105.0699,1.0);(107.0855,0.14714715);(108.0808,0.04504505);(109.0888,0.01601602);(109.1012,0.02102102);(110.0964,0.04804805);(115.0543,0.02402402);(116.0621,0.01601602);(117.0699,0.11711712);(119.0856,0.43543544);(121.1013,0.02002002);(122.0964,0.03803804);(124.1121,0.05005005);(126.1278,0.03303303);(128.0619,0.01701702);(129.0698,0.06706707);(130.0779,0.03203203);(131.0855,0.11011011);(133.1012,0.11311311);(134.0966,0.01501502);(136.1118,0.01601602);(142.0779,0.01201201);(143.0857,0.04004004);(144.0931,0.02902903);(145.1014,0.05805806);(147.1169,0.03503504);(148.1122,0.04304304);(150.1278,0.06906907);(157.101,0.02102102);(159.1171,0.02602603);(161.1326,0.12512513);(162.1282,0.03103103);(164.1435,0.03203203)
LC-MS/MS	LC-ESI-ITFT	Positive	medium	View Spectrum	(126.1278,0.04204204);(131.0856,0.01601602);(133.1013,0.01301301);(135.1169,0.00900901);(145.1013,0.03203203);(147.117,0.04104104);(159.117,0.02702703);(161.1326,0.09409409);(163.1118,0.01501502);(173.1326,0.04604605);(185.1326,0.01801802);(187.1482,0.01301301);(199.1482,0.02802803);(213.164,0.01901902);(215.1797,0.01101101);(227.1797,0.01701702);(255.211,0.44144144);(273.2215,0.35035035);(398.3423,1.0);(416.3526,0.80980981)
LC-MS/MS	LC-ESI-Q	Positive	low	View Spectrum	(255.211,0.045);(273.221,0.04);(398.342,0.12);(416.352,1.0)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(126.128,0.042);(131.086,0.016);(133.101,0.014);(135.117,0.01);(145.101,0.033);(147.117,0.041);(159.117,0.028);(161.133,0.094);(163.112,0.015);(173.133,0.046);(185.133,0.019);(187.148,0.013);(199.148,0.028);(213.164,0.019);(215.18,0.012);(227.18,0.018);(255.211,0.442);(273.222,0.351);(398.342,1.0);(416.353,0.81)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(126.128,0.017);(145.101,0.011);(147.117,0.014);(159.117,0.01);(161.133,0.031);(173.133,0.015);(199.148,0.01);(255.211,0.16);(273.222,0.145);(398.342,0.414);(416.353,1.0)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(126.128,0.037);(133.101,0.011);(145.101,0.031);(147.117,0.034);(159.117,0.04);(161.133,0.091);(163.112,0.014);(173.133,0.036);(185.133,0.014);(187.148,0.01);(199.148,0.023);(213.164,0.018);(215.18,0.01);(227.18,0.012);(255.211,0.395);(273.222,0.327);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(124.112,0.027);(126.128,0.053);(161.133,0.116);(191.274,0.024);(255.21,0.064);(273.222,0.075);(398.342,0.046);(416.353,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.015);(69.07,0.011);(70.065,0.066);(79.054,0.04);(81.07,0.04);(91.054,0.031);(93.07,0.032);(95.086,0.055);(96.081,0.019);(105.07,0.05);(107.085,0.077);(109.101,0.035);(114.091,0.089);(119.085,0.032);(121.101,0.046);(124.112,0.121);(126.128,0.447);(131.086,0.024);(133.101,0.068);(135.117,0.07);(145.101,0.077);(147.117,0.208);(149.132,0.037);(151.112,0.01);(159.117,0.116);(161.132,1.0);(163.112,0.045);(173.132,0.064);(175.148,0.015);(185.133,0.019);(187.148,0.017);(199.148,0.025);(213.164,0.021);(215.179,0.016);(227.18,0.01);(255.211,0.371);(273.221,0.233);(398.342,0.09);(416.352,0.51)
LC-MS/MS	LC-ESI-Q	Positive	medium	View Spectrum	(126.128,0.045);(131.086,0.012);(133.101,0.016);(135.117,0.011);(145.101,0.036);(147.117,0.044);(159.117,0.04);(161.133,0.114);(163.112,0.017);(173.133,0.052);(185.133,0.02);(187.148,0.014);(199.148,0.031);(213.164,0.023);(215.18,0.013);(227.18,0.016);(255.211,0.454);(273.221,0.341);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.022);(70.065,0.057);(79.054,0.05);(81.07,0.048);(91.054,0.029);(93.07,0.051);(95.086,0.066);(105.07,0.063);(107.086,0.091);(109.101,0.04);(114.091,0.026);(117.07,0.015);(119.086,0.04);(121.101,0.049);(123.117,0.015);(124.112,0.11);(126.128,0.234);(131.085,0.031);(133.101,0.071);(135.117,0.07);(145.101,0.082);(147.117,0.203);(149.132,0.052);(151.112,0.015);(159.117,0.119);(161.132,1.0);(163.112,0.026);(164.143,0.016);(173.132,0.06);(175.148,0.014);(185.132,0.02);(187.148,0.019);(199.148,0.029);(213.164,0.016);(215.179,0.011);(255.211,0.195);(273.221,0.06);(398.342,0.031);(416.352,0.044)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.048);(131.086,0.016);(133.101,0.019);(135.117,0.013);(145.101,0.042);(147.117,0.055);(159.117,0.047);(161.133,0.138);(163.112,0.019);(171.117,0.01);(173.133,0.057);(185.133,0.023);(187.148,0.014);(199.148,0.035);(213.164,0.027);(215.18,0.012);(227.18,0.02);(255.211,0.487);(273.221,0.355);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.029);(70.065,0.044);(79.054,0.082);(81.07,0.073);(91.054,0.055);(93.07,0.09);(95.086,0.102);(98.096,0.012);(105.07,0.136);(107.086,0.143);(109.101,0.054);(114.091,0.011);(117.07,0.017);(119.086,0.083);(121.101,0.055);(123.117,0.014);(124.112,0.108);(126.128,0.165);(131.086,0.039);(133.101,0.086);(135.117,0.063);(145.101,0.091);(147.117,0.256);(149.132,0.05);(150.128,0.018);(157.102,0.012);(159.117,0.131);(161.132,1.0);(163.112,0.016);(164.143,0.027);(173.132,0.069);(185.132,0.017);(187.148,0.018);(199.148,0.032);(213.164,0.017);(255.211,0.082);(273.222,0.01);(398.342,0.011)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.038);(69.07,0.015);(70.065,0.044);(79.054,0.108);(81.07,0.094);(91.054,0.08);(93.07,0.127);(95.086,0.13);(96.081,0.014);(98.096,0.013);(105.07,0.221);(107.086,0.163);(109.101,0.059);(117.07,0.025);(119.086,0.123);(121.101,0.065);(123.117,0.014);(124.112,0.119);(126.128,0.146);(131.086,0.046);(133.101,0.095);(135.117,0.064);(145.101,0.088);(147.117,0.248);(149.133,0.05);(150.128,0.026);(157.102,0.011);(159.117,0.131);(161.133,1.0);(163.112,0.012);(164.144,0.036);(171.117,0.012);(173.133,0.055);(185.132,0.014);(187.148,0.013);(199.148,0.032);(213.164,0.012);(255.211,0.037)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.046);(131.086,0.015);(133.101,0.014);(135.117,0.01);(145.101,0.04);(147.117,0.051);(159.117,0.046);(161.133,0.143);(163.112,0.018);(173.133,0.055);(185.133,0.023);(187.148,0.014);(199.148,0.032);(213.164,0.023);(215.18,0.013);(227.18,0.018);(255.211,0.492);(273.221,0.364);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.094);(69.07,0.022);(70.065,0.058);(77.039,0.017);(79.054,0.216);(81.07,0.173);(83.086,0.014);(91.054,0.204);(93.07,0.28);(94.065,0.014);(95.086,0.212);(96.081,0.027);(98.096,0.019);(105.07,0.546);(107.086,0.257);(108.081,0.017);(109.101,0.08);(110.097,0.012);(117.07,0.046);(119.086,0.294);(121.101,0.078);(122.097,0.012);(124.112,0.12);(125.12,0.014);(126.128,0.155);(129.07,0.018);(131.086,0.085);(133.101,0.152);(135.117,0.053);(136.112,0.01);(138.128,0.01);(143.085,0.027);(145.101,0.124);(147.117,0.275);(148.112,0.013);(149.133,0.044);(150.128,0.054);(157.101,0.021);(159.117,0.147);(161.133,1.0);(164.144,0.058);(171.117,0.021);(173.133,0.052);(185.133,0.024);(187.148,0.02);(199.148,0.02);(213.163,0.017)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.041);(131.086,0.012);(133.101,0.013);(135.117,0.011);(145.101,0.037);(147.117,0.045);(159.117,0.054);(161.133,0.143);(163.112,0.018);(173.133,0.048);(185.133,0.018);(187.148,0.013);(199.148,0.028);(213.164,0.019);(215.179,0.011);(227.179,0.017);(255.211,0.46);(273.222,0.346);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.135);(69.07,0.041);(70.065,0.084);(77.039,0.04);(79.054,0.349);(81.07,0.282);(91.054,0.425);(93.07,0.419);(94.065,0.023);(95.086,0.238);(96.081,0.048);(105.07,1.0);(107.086,0.302);(108.081,0.029);(109.101,0.079);(110.097,0.022);(117.07,0.09);(119.086,0.504);(121.101,0.061);(122.097,0.025);(123.116,0.018);(124.112,0.118);(126.128,0.113);(129.07,0.028);(131.086,0.149);(133.101,0.217);(135.117,0.036);(143.086,0.03);(144.094,0.027);(145.101,0.121);(147.117,0.23);(148.112,0.042);(150.128,0.105);(157.101,0.031);(159.117,0.117);(161.133,0.731);(164.144,0.047);(173.133,0.038);(185.133,0.023);(187.148,0.016)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.012);(67.054,0.162);(68.05,0.01);(69.07,0.04);(70.065,0.071);(77.039,0.067);(79.054,0.381);(80.05,0.024);(81.07,0.292);(82.065,0.032);(84.081,0.015);(91.054,0.483);(93.07,0.435);(94.065,0.04);(95.073,0.019);(95.086,0.278);(96.081,0.038);(98.096,0.02);(105.07,1.0);(107.086,0.268);(108.081,0.041);(109.088,0.017);(109.101,0.066);(110.096,0.025);(117.07,0.105);(119.086,0.491);(121.101,0.045);(122.096,0.026);(124.112,0.106);(126.128,0.077);(129.07,0.03);(130.078,0.022);(131.086,0.125);(133.101,0.152);(135.117,0.028);(136.112,0.023);(138.128,0.011);(143.086,0.038);(144.093,0.03);(145.101,0.126);(147.117,0.148);(148.112,0.033);(149.133,0.02);(150.128,0.107);(157.101,0.03);(159.117,0.084);(161.132,0.436);(162.128,0.02);(164.143,0.045);(171.117,0.015);(173.132,0.023);(185.133,0.01)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.066);(69.07,0.015);(70.065,0.053);(77.039,0.013);(79.054,0.153);(81.07,0.132);(91.054,0.113);(93.07,0.188);(95.086,0.162);(96.081,0.02);(98.096,0.017);(105.07,0.349);(107.086,0.216);(108.081,0.01);(109.101,0.08);(117.07,0.029);(119.086,0.196);(121.101,0.063);(122.096,0.011);(123.117,0.012);(124.112,0.126);(125.12,0.01);(126.128,0.14);(131.086,0.06);(133.101,0.133);(135.117,0.056);(143.086,0.019);(145.101,0.11);(147.117,0.251);(148.112,0.011);(149.133,0.046);(150.128,0.04);(157.101,0.015);(159.117,0.157);(161.132,1.0);(164.144,0.047);(171.117,0.02);(173.132,0.048);(185.132,0.022);(187.148,0.018);(199.148,0.031);(213.164,0.013);(255.211,0.024)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.052);(131.086,0.02);(133.101,0.022);(135.117,0.011);(145.101,0.046);(147.117,0.062);(159.117,0.049);(161.133,0.162);(163.112,0.019);(173.133,0.061);(185.133,0.028);(187.148,0.017);(199.148,0.038);(213.164,0.03);(215.18,0.015);(227.18,0.021);(255.211,0.527);(273.221,0.37);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.142);(69.07,0.039);(70.065,0.072);(77.038,0.037);(79.054,0.337);(80.049,0.011);(81.07,0.282);(82.065,0.021);(83.086,0.011);(84.081,0.019);(91.054,0.358);(93.07,0.424);(94.065,0.021);(95.073,0.017);(95.086,0.32);(96.081,0.042);(98.096,0.027);(105.07,0.874);(107.086,0.335);(108.081,0.03);(109.088,0.019);(109.101,0.099);(110.096,0.021);(117.07,0.084);(119.086,0.487);(121.101,0.079);(122.096,0.036);(123.117,0.011);(124.112,0.155);(125.12,0.021);(126.128,0.145);(129.07,0.016);(131.086,0.141);(133.101,0.209);(135.117,0.049);(136.112,0.016);(138.128,0.018);(143.086,0.036);(144.093,0.023);(145.101,0.158);(147.117,0.308);(148.112,0.027);(149.132,0.045);(150.128,0.083);(157.101,0.033);(159.117,0.168);(161.132,1.0);(162.128,0.021);(164.143,0.067);(171.117,0.03);(173.133,0.049);(185.132,0.025);(187.148,0.013);(199.148,0.032)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.054);(131.086,0.014);(133.101,0.019);(135.117,0.013);(145.101,0.042);(147.117,0.058);(159.117,0.055);(161.133,0.178);(163.112,0.018);(171.117,0.01);(173.133,0.062);(185.133,0.025);(187.148,0.015);(199.148,0.04);(213.164,0.026);(215.18,0.013);(227.18,0.021);(255.211,0.532);(273.221,0.363);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.01);(65.038,0.013);(67.054,0.178);(69.07,0.047);(70.065,0.071);(77.039,0.08);(79.054,0.403);(80.049,0.017);(81.07,0.305);(82.065,0.035);(91.054,0.516);(93.07,0.438);(94.065,0.044);(95.049,0.022);(95.073,0.033);(95.086,0.232);(96.081,0.039);(103.054,0.01);(105.07,1.0);(107.086,0.225);(108.081,0.053);(109.088,0.012);(109.101,0.043);(110.096,0.038);(115.054,0.011);(117.07,0.122);(119.086,0.48);(121.101,0.041);(122.096,0.034);(124.112,0.093);(126.128,0.052);(129.07,0.033);(130.078,0.024);(131.086,0.126);(133.101,0.13);(134.096,0.019);(135.117,0.02);(136.112,0.018);(142.078,0.013);(143.086,0.032);(144.093,0.025);(145.101,0.091);(147.117,0.106);(148.112,0.053);(149.132,0.012);(150.128,0.096);(157.101,0.026);(159.117,0.066);(161.132,0.281);(162.128,0.025);(164.143,0.038);(171.117,0.016);(173.132,0.01)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.046);(131.086,0.013);(133.101,0.016);(135.117,0.012);(145.101,0.043);(147.117,0.054);(159.117,0.055);(161.133,0.172);(163.112,0.019);(173.133,0.059);(185.133,0.024);(187.148,0.014);(199.148,0.037);(213.164,0.027);(215.179,0.012);(227.18,0.017);(255.211,0.514);(273.221,0.363);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(55.054,0.01);(67.054,0.179);(69.07,0.032);(70.065,0.07);(77.039,0.126);(79.054,0.461);(80.05,0.031);(81.07,0.314);(82.065,0.026);(91.054,0.663);(93.07,0.409);(94.065,0.067);(95.049,0.034);(95.073,0.017);(95.086,0.185);(96.081,0.045);(103.054,0.031);(105.07,1.0);(107.086,0.147);(108.081,0.045);(109.089,0.017);(109.101,0.021);(110.096,0.048);(115.054,0.025);(116.062,0.016);(117.07,0.117);(119.086,0.436);(121.101,0.02);(122.096,0.038);(124.112,0.051);(126.128,0.033);(128.062,0.017);(129.07,0.067);(130.078,0.033);(131.086,0.111);(133.101,0.114);(134.097,0.015);(136.112,0.017);(142.078,0.013);(143.086,0.041);(144.093,0.03);(145.101,0.059);(147.117,0.036);(148.112,0.044);(150.128,0.069);(157.101,0.021);(159.117,0.026);(161.133,0.126);(162.128,0.032);(164.144,0.032)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.042);(131.086,0.011);(133.101,0.013);(135.117,0.011);(145.101,0.038);(147.117,0.048);(159.117,0.065);(161.133,0.172);(163.112,0.016);(173.133,0.051);(185.133,0.02);(187.148,0.013);(199.148,0.032);(213.164,0.024);(227.18,0.02);(255.211,0.507);(273.221,0.348);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(65.039,0.021);(67.054,0.202);(69.07,0.035);(70.065,0.062);(77.039,0.215);(79.054,0.468);(80.05,0.044);(81.07,0.282);(82.065,0.062);(91.054,0.892);(93.07,0.322);(94.065,0.07);(95.049,0.043);(95.073,0.022);(95.086,0.13);(96.081,0.038);(103.054,0.046);(105.07,1.0);(107.086,0.111);(108.081,0.053);(110.097,0.038);(117.07,0.172);(119.086,0.392);(122.096,0.03);(124.112,0.052);(128.062,0.032);(129.07,0.076);(130.078,0.036);(131.086,0.095);(133.101,0.071);(143.086,0.033);(145.101,0.033);(147.117,0.026);(148.112,0.045);(150.128,0.072);(161.133,0.044);(162.128,0.025)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.186);(69.07,0.038);(70.065,0.056);(77.039,0.119);(79.054,0.41);(80.05,0.021);(81.07,0.313);(82.065,0.051);(91.054,0.653);(93.07,0.453);(94.065,0.059);(95.049,0.025);(95.073,0.025);(95.086,0.242);(96.081,0.045);(103.054,0.022);(105.07,1.0);(107.086,0.192);(108.081,0.066);(109.089,0.017);(109.101,0.046);(110.096,0.048);(115.054,0.014);(116.062,0.012);(117.07,0.13);(119.086,0.478);(120.081,0.011);(121.101,0.032);(122.096,0.036);(124.112,0.076);(126.128,0.05);(128.062,0.011);(129.07,0.045);(130.078,0.032);(131.086,0.131);(133.101,0.12);(134.097,0.016);(135.117,0.017);(136.112,0.023);(142.077,0.014);(143.086,0.041);(144.093,0.035);(145.101,0.07);(147.117,0.084);(148.112,0.043);(150.128,0.088);(157.101,0.024);(159.117,0.049);(161.133,0.183);(162.128,0.028);(164.144,0.03);(171.117,0.01)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.045);(131.086,0.013);(133.101,0.016);(135.117,0.011);(145.101,0.044);(147.117,0.055);(159.117,0.059);(161.132,0.174);(163.112,0.018);(173.132,0.057);(185.132,0.024);(187.148,0.015);(199.148,0.034);(213.164,0.026);(215.18,0.012);(227.18,0.02);(255.211,0.497);(273.221,0.352);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(67.054,0.192);(69.07,0.054);(70.065,0.062);(77.039,0.172);(79.054,0.479);(80.05,0.033);(81.07,0.295);(82.065,0.052);(91.054,0.807);(93.07,0.392);(94.065,0.076);(95.049,0.034);(95.073,0.03);(95.086,0.155);(96.081,0.056);(103.054,0.05);(104.062,0.02);(105.07,1.0);(106.065,0.016);(107.086,0.139);(108.081,0.084);(109.101,0.031);(110.096,0.042);(115.054,0.03);(116.062,0.021);(117.07,0.159);(119.086,0.461);(120.081,0.025);(121.101,0.014);(122.096,0.03);(124.112,0.051);(126.128,0.018);(128.062,0.028);(129.07,0.074);(130.078,0.037);(131.086,0.119);(133.101,0.093);(134.096,0.024);(136.112,0.031);(142.078,0.027);(143.086,0.038);(144.094,0.032);(145.101,0.051);(147.117,0.039);(148.112,0.036);(150.128,0.075);(157.102,0.031);(161.132,0.067);(162.128,0.034);(164.143,0.026)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(126.128,0.041);(131.085,0.011);(133.101,0.016);(135.117,0.012);(145.101,0.036);(147.117,0.049);(159.117,0.063);(161.132,0.194);(163.112,0.015);(171.117,0.01);(173.132,0.055);(185.133,0.018);(187.149,0.013);(199.148,0.032);(213.164,0.023);(227.179,0.015);(255.211,0.505);(273.221,0.356);(398.342,1.0)
LC-MS/MS	LC-ESI-Q	Positive	high	View Spectrum	(65.039,0.032);(67.054,0.218);(70.065,0.07);(77.039,0.293);(79.054,0.495);(80.05,0.04);(81.07,0.254);(82.065,0.037);(91.054,1.0);(93.07,0.294);(94.065,0.127);(95.049,0.049);(95.086,0.093);(96.081,0.035);(103.054,0.061);(104.062,0.041);(105.07,0.919);(107.086,0.077);(108.081,0.074);(109.089,0.027);(110.097,0.052);(115.054,0.045);(117.07,0.179);(119.086,0.307);(122.096,0.032);(124.112,0.032);(129.07,0.098);(130.078,0.034);(131.086,0.115);(133.101,0.059);(143.086,0.039);(144.093,0.026);(145.101,0.027);(148.112,0.054);(150.128,0.048);(162.128,0.023)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(57.07042529,0.6541867183);(71.08607535,0.5102173326);(72.08132432,0.6007404635);(127.1122901,0.6827635654);(181.1592403,0.682378816);(222.1857894,0.7008816796);(233.1905404,0.5443133351);(234.1857894,0.4907092713);(236.2014395,1.020076738);(250.2170895,0.7008816796);(276.2327396,0.7008816796);(290.2483896,1.019436278);(304.2640397,0.7008816796);(326.2483896,0.6171044939);(328.2640397,2.473580364);(332.2953398,1.95721656);(342.2796898,0.5830126946);(344.2589543,1.629884);(344.2953398,0.6754354677);(346.2746044,2.038602937);(356.2953398,0.5147084281);(358.3109899,0.994327203);(372.32664,0.5288176769);(384.32664,0.7627589722);(386.34229,1.303483906);(387.3263056,0.9670316465);(398.34229,36.84451811);(399.3263056,0.5857560171);(400.3215546,1.001814998);(400.3215546,0.6058278335);(416.3528547,36.90776946)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(72.08132432,2.721013261);(107.0860754,1.729648472);(127.1122901,1.477071873);(147.1173755,1.844732665);(161.1330255,1.762026972);(215.1799757,2.820424796);(229.1956258,2.229116378);(234.1857894,1.726335342);(236.2014395,2.145973644);(247.2061905,1.378608652);(250.2170895,1.354953207);(255.2112759,12.24581287);(259.242576,1.983714426);(273.2218405,8.627586684);(283.242576,1.836210131);(288.2327396,1.389575577);(290.2483896,1.727354177);(299.2374906,1.750008188);(301.2531407,3.764601523);(303.2687907,2.464207324);(319.2637054,2.13005974);(342.2796898,2.050354771);(344.2953398,2.126289018);(356.2953398,2.021806255);(356.2953398,1.531133327);(358.3109899,2.765486151);(370.3109899,3.224738793);(372.32664,1.559509945);(386.34229,1.509382564);(398.34229,13.24849487);(416.3528547,10.8537684)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,4.119557711);(53.03912516,4.758872991);(55.05477522,3.177658528);(69.07042529,2.556574638);(71.08607535,3.741142939);(95.08607535,2.168999892);(97.10172542,3.403356129);(107.0860754,2.169247095);(147.1173755,3.07506309);(161.1330255,4.549878183);(215.1799757,4.59788764);(217.1956258,2.427401726);(219.2112759,2.471810773);(220.1701393,2.597214793);(229.1956258,3.222133864);(231.2112759,3.616376999);(234.1857894,2.33058074);(236.2014395,2.449975099);(274.2170895,2.597214793);(301.2531407,2.435000064);(302.2483896,2.597214793);(342.2796898,3.127819);(344.2953398,2.346330359);(356.2953398,3.654380859);(356.2953398,2.21181218);(358.3109899,3.332893845);(370.3109899,5.532573382);(372.32664,3.330596989);(384.32664,2.990243091);(386.34229,4.534772811);(400.3215546,3.875415002)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1957590571);(69.07042529,0.3018603053);(96.08132432,0.2605310543);(112.0762389,1.834385835);(124.1126244,0.2833270718);(139.1122901,0.1609018878);(165.1279402,0.1609018878);(193.1592403,0.1609018878);(220.1701393,0.1609018878);(248.2014395,0.1609018878);(274.2170895,0.1609018878);(301.2531407,0.2209634764);(302.2483896,0.1609018878);(344.2589543,0.4871149805);(358.2746044,0.3793387581);(370.3109899,0.167035168);(380.2953398,0.1876303201);(382.3109899,0.2188038872);(383.2950055,0.2641908521);(384.32664,1.021675327);(385.3106556,1.513746407);(386.3059045,0.2442242885);(386.3059045,0.6020109592);(387.3263056,0.3124505839);(396.32664,12.87041982);(396.32664,0.3747699344);(397.3106556,1.620257718);(398.3059045,0.2899977216);(398.3059045,0.8869955937);(398.3059045,0.3834298507);(414.3372046,73.95276781)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,1.10203541);(29.03912516,1.153670796);(96.08132432,0.5403480926);(98.09697438,0.3877125867);(112.0762389,0.8154287871);(124.1126244,0.8328225075);(140.1075391,0.5085452291);(289.2167552,0.5127230596);(301.2531407,0.4957312027);(317.2480553,0.7492625459);(326.2483896,1.699831633);(329.2480553,0.3778988106);(342.2433043,3.330557921);(343.2637054,0.8260215786);(344.2589543,14.71653075);(358.2746044,0.3789610641);(370.2746044,0.4016382477);(378.3160753,0.4343413641);(384.2902545,0.3989855489);(384.32664,0.7610099899);(385.3106556,0.8749038118);(386.3059045,0.3771358108);(386.3059045,1.37960194);(388.3215546,0.8918665486);(396.32664,17.88103016);(396.32664,3.500304444);(397.3106556,0.7822138877);(398.3059045,0.4292167813);(398.3059045,2.000868685);(398.3059045,0.9403702967);(414.3372046,40.51843051)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(43.01838972,1.518647238);(54.03437413,6.982896977);(68.05002419,6.669327672);(70.02928875,1.321796504);(84.04493881,1.340231026);(96.08132432,2.816829407);(108.0813243,2.34211448);(112.0762389,4.477391226);(122.0969744,1.338260322);(124.1126244,2.724610756);(166.1231891,1.587560936);(273.2218405,1.43764049);(289.2167552,3.799142901);(299.2374906,2.165348552);(301.2531407,2.387475469);(326.2120041,1.824931875);(326.2483896,1.429987697);(329.2480553,3.284547072);(340.2640397,1.976761094);(340.2640397,1.383832106);(342.2433043,6.228081668);(343.2637054,1.633174146);(344.2589543,12.75583557);(346.2746044,2.496084292);(356.2589543,3.350920301);(358.2746044,7.682855477);(384.32664,1.553928923);(386.3059045,1.62136115);(396.32664,3.318841468);(398.3059045,3.677246909);(398.3059045,2.872336297)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Tomatine	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Tomatine	Green tomato	Vegetables, Fruit vegetables	Publications	Show
Tomatine	Ketchup	Condiments and seasonings	Publications	Show
Tomatine	Tomato	Vegetables, Fruit vegetables	Publications	Show
Tomatine	Tomato juice	Beverages, Non-alcoholic	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Tomatidine		Tomatidine O-glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₃₃H₅₃NO₈	591.377117671
	Tomatine		Tomatidine	mouse	plasma	unknown	Not Available	Not Available	Not Available	C₂₇H₄₅NO₂	415.345029693		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Tomatidine