Molecule Name,Smiles,Euclidean Distance,Permeability Value
Bromoform,BrC(Br)Br,0,49.75962937
N-8-mercaptooctanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCS)=O)C(=O)O)C,0,0.957443379
N-7-mercaptoheptanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCS)=O)C(=O)O)C,0,1.134988293
Rosuvastatin,FC1=CC=C(C=C1)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C)N(S(=O)(=O)C)C,0,1.218321919
N-9-mercaptononanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCCS)=O)C(=O)O)C,0,1.289366093
Pterin B55,NC=1NC(C=2N=C(NC2N1)S)=O,0,1.424831152
Pterin B53,NC1=NC(=C(C(N1)=O)N=O)N,0,1.443698537
Pterin B54,NC=1NC(C(=C(N1)NCCCOC1=CC=C(C(=O)O)C=C1)N=O)=O,0,1.449656393
N-6-mercaptohexanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCS)=O)C(=O)O)C,0,0.983871054
Atorvastatin,FC1=CC=C(C=C1)C=1N(C(=C(C1C1=CC=CC=C1)C(NC1=CC=CC=C1)=O)C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O,0,3.045416437
Simvastatin,CC(C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@@H]([C@@H]12)CC[C@H]1OC(C[C@@H](C1)O)=O)C)C)(CC)C,0,12.58667409
3-Nitrooxypropanol,[N+](=O)([O-])OCCCO,0,13.73478025
2-Nitropropanol,[N+](=O)([O-])C(CO)C,0,18.06111485
3-Nitropropionate,[N+](=O)([O-])CCC(=O)[O-],0,18.79334599
N-5-mercaptopentanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCS)=O)C(=O)O)C,0,1.802589186
2-Nitroethanol,[N+](=O)([O-])CCO,0,19.3322584
18:2 Cholesteryl ester,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,0.4382326,2.080537379
UDP-L-rhamnose,C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.5248572,0.455786847
Loganin,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,0.5345159,1.178262848
Galacturonic acid,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,0.7010269,1.027213316
Pyrimidine,C1=CN=CN=C1,0.7687731,43.75468791
17-beta-estradiol-3-glucuronide,C[C@]12CC[C@@H]3C4=C(C=C(OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4)CC[C@H]3[C@@H]1CC[C@@H]2O,0.83182144,2.018657885
22:5 Cholesteryl ester,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,0.84798574,1.555238478
Glucaric acid,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,0.8627067,0.443668803
Maltotetraose,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,0.8786289,0.217515766
Folic acid,NC1=NC(=O)C2=NC(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)=CN=C2N1,0.9132429,0.626631361
Ascorbic acid,O=C1C(O)=C(O)O[C@H]1[C@H](O)CO,1.0310491,2.611142583
Lincomycin,CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,1.0918115,2.405846678
Dehydroepiandrosterone,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,1.1789956,22.8745386
"2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid",C[C@@H](CCC(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O,1.1871319,3.721470758
Cholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,1.2256902,4.317066818
Tetracycline,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12,1.2498386,0.816721842
Thiamine,CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N)=N1,1.2777523,7.816381752
D-Ribose 5-phosphate,O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O,1.3014433,0.925927609
Riboflavin,CC1=C(C)C=C2C(=C1)N=C1C(=NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)CO,1.319634,1.850208454
Simazine,CCN=C1N=C(Cl)NC(=NCC)N1,1.3341646,6.095563993
Histidinyl-Tryptophan,NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(=O)O,1.3377293,2.63338238
L-Carnitine,C[N+](C)(C)C[C@@H](O)CC(=O)[O-],1.3751861,18.33944917
Monosialoganglioside GM1,CCCCCCCCCCCCC/C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@@H](C(O)C(O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC,1.3954175,1.421384886
Monosialoganglioside GM3,CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC,1.3956413,1.394322142
Galactosylceramide (d18:1/20:0),CCCCCCCCCCCCC/C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC,1.404519,2.019247785
L-Phenylalanine,N[C@@H](CC1=CC=CC=C1)C(=O)O,1.4067392,9.371256083
Phosphocreatinine,CN1CC(O)=NC1=NP(=O)(O)O,1.4075518,4.326419532
Tryptophyl-Arginine,N=C(N)NCCCC(N=C(O)C(N)CC1=CNC2=CC=CC=C12)C(=O)O,1.4284,0.764326192
Maltotriose,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,1.4550923,0.08297874
Lys-Asp-Tyr,NCCCC[C@H](N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O,1.4972912,0.323842489
Disialoganglioside Ib,CCCCCCCCCCCCCC=CC(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC,1.4986328,1.921436377
Guanine,NC1=NC(=O)C2=C(N=CN2)N1,1.5445014,1.8754296
Ergothioneine,C[N+](C)(C)[C@@H](CC1=CN=C([S-])N1)C(=O)O,1.5847033,4.234587774
1-Phosphatidyl-D-myo-inositol,O=COC[C@@H](COP(=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O)OC=O,1.6163199,0.322421407
L-Tryptophan,N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O,1.6542474,9.306182712
4-Hydroxyphenyl-beta-glucopyranoside,OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O,1.6632655,1.813041046
Estriol,C[C@]12CC[C@@H]3C4=C(C=C(O)C=C4)CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,1.6784523,10.70227399
L-phenylalanyl-L-proline,N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)O,1.6910281,8.276800811
Estrone sulfate,C[C@]12CC[C@@H]3C4=C(C=C(OS(=O)(=O)O)C=C4)CC[C@H]3[C@@H]1CCC2=O,1.7080382,15.31621814
(N-acetylneuraminosyl(a2-6)lactosamine),CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O,1.7330793,0.417395728
Delta-Tocopherol,CC1=CC(O)=CC2=C1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,1.750594,9.332983941
17a-Estradiol,C[C@]12CC[C@@H]3C4=C(C=C(O)C=C4)CC[C@H]3[C@@H]1CC[C@H]2O,1.7650362,19.11019385
Homo-L-arginine,N=C(N)NCCCC[C@H](N)C(=O)O,1.7787952,0.192850223
L-Arginine,N=C(N)NCCC[C@H](N)C(=O)O,1.7808142,0.201763771
Fructose 1-phosphate,O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.8413877,0.391845452
Disialyllactose,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O,1.8772398,0.720832311
Glucosamine 6-phosphate,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,1.911395,0.445850659
Enterodiol,OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1,1.911694,7.366324216
18:1 Cholesteryl ester,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,1.9155233,2.080537379
N-acetyl-Muramic acid,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O,1.9191873,0.963131525
2-Methylguanosine,CNC1=NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C=N2,1.921207,1.473254245
Estrone glucuronide,C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CCC2=O,1.9335644,2.609321661
Estradiol,C[C@]12CC[C@@H]3C4=C(C=C(O)C=C4)CC[C@H]3[C@@H]1CC[C@@H]2O,1.9338319,19.11019385
20:5 Cholesteryl ester,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,1.9361516,2.120641991
Isoxanthopterin,NC1=NC(=O)C2=C(N1)NC(=O)C=N2,1.9803649,1.446988899
3'-Sialyllactose,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O,1.9974575,0.352742872
1b-Hydroxycholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C,2.009524,3.721470758
"11b-Hydroxyandrost-4-ene-3,17-dione",C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@]2(C)C(=O)CC[C@@H]12,2.0139594,21.74144387
Androstenedione,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,2.0175042,27.73605585
Thiamine hydrochloride,CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N)N1.Cl.[Cl-],2.080439,7.816381752
Vitamin D3,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C,2.0844793,12.09667772
Alpha-Tocopherol,CC1=C(O)C(C)=C2CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2=C1C,2.0863512,5.308584869
Val-Pro-Pro,CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,2.102189,4.094362259
Calcitriol,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,2.1260252,4.556181282
Cytidine,NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=C1,2.1661563,1.327856816
Nicotinamide riboside,NC(=O)C1=C[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=CC=C1,2.192788,2.513224073
Adenine,NC1=C2NC=NC2=NC=N1,2.2716315,3.068326227
GDP-L-fucose,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,2.2730517,0.507057318
Amoxicillin,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(=O)O,2.3063817,2.179411426
Sophorose,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,2.3586354,0.510054035
Terbutryn,CCN=C1N=C(NC(C)(C)C)NC(SC)=N1,2.4030504,13.42555583
Cyanazine,CCN=C1N=C(Cl)N=C(NC(C)(C)C#N)N1,2.4056516,7.658830285
Allocystathionine,NC(CSCC[C@H](N)C(=O)O)C(=O)O,2.4228745,0.319922366
Isomaltose,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,2.4466379,0.510054035
Hypoxanthine,OC1=NC=NC2=C1NC=N2,2.4699388,2.246929891
Aldosterone,C[C@]12CCC(=O)C=C1CCC1C2[C@@H](O)C[C@@]2(C=O)C1CC[C@@H]2C(=O)CO,2.4831994,13.62751424
Adenosine,NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1,2.4901094,0.429072743
Leu-Leu-Tyr,CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O,2.4935303,0.680990797
atrazine,CCN=C1N=C(Cl)NC(=NC(C)C)N1,2.5075102,10.93701273
3-Methylhistidine,CN1C=NC=C1C[C@H](N)C(=O)O,2.52558,5.644372106
D-Maltose,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,2.5563693,0.510054035
"Fructose 1,6-bisphosphate",O=P(O)(O)OC[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,2.5820167,0.266720378
Purine,C1=NC2=C(C=N1)NC=N2,2.5910463,9.340959787
Glycocholic acid,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,2.5937207,2.839206159
Diaminopimelic acid,N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O,2.5962603,0.464784075
5-Methoxytryptophan,COC1=CC2=C(C=C1)NC=C2C[C@H](N)C(=O)O,2.6086583,7.47833401
Fosfomycin,C[C@@H]1O[C@@H]1P(=O)(O)O,2.6203988,10.23553088
16:0 Cholesteryl ester,CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,2.6249504,1.670972444
Glycyl-Arginine,N=C(N)NCCCC(N=C(O)CN)C(=O)O,2.6594026,0.492570689
Cycloserine,N[C@@H]1CON=C1O,2.6838887,7.349449396
Ergocalciferol,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,2.6918416,8.689426631
Biotin,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,2.7015133,8.474263549
N-Methyltryptamine,CNCCC1=CNC2=CC=CC=C12,2.727278,15.82439244
Cytidine monophosphate,NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=C1,2.737272,0.783362426
L-Cystathionine,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,2.7450764,0.319922366
Arginyl-Cysteine,N=C(N)NCCCC(N)C(O)=NC(CS)C(=O)O,2.7676675,0.623481162
Monosialoganglioside GM2,CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3N=C(C)O)[C@@H](OC[C@@]3(C(=O)O)C[C@@H](O)[C@H](N=C(C)O)[C@@H]([C@@H](O)[C@@H](O)CO)O3)[C@@H]2O)[C@@H](O)[C@@H]1O)N=C(O)CCCCCCCCCCCCCCCCC,2.8037448,2.188429423
Alpha-Lactose,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,2.8195353,0.510054035
Glucose 6-phosphate,O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,2.8424861,0.556949386
Isoquinoline,C1=CC=C2C=NC=CC2=C1,2.8541348,59.4774425
Glutaminyllysine,N=C(O)CC[C@H](N)C(O)=N[C@@H](CCCCN)C(=O)O,2.886429,0.391868642
Adenosine monophosphate,NC1=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2=NC=N1,2.9417708,0.991332438
"24,25-Dihydroxyvitamin D",C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(C)(C)O)CC[C@@H]12,2.9479938,4.556181282
beta-Lactose,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,2.987269,0.510054035
L-Histidinol,N[C@H](CO)CC1=CN=CN1,2.9873452,4.977324605
1-Methylguanosine,CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O,2.9911587,1.071645878
1-Methyladenosine,CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N,3.0098362,1.764225215
L-Kynurenine,NC1=CC=CC=C1C(=O)C[C@H](N)C(=O)O,3.0289428,2.050693333
Xestoaminol C,CCCCCCCCCCC[C@@H](O)[C@H](C)N,3.046946,17.12746173
L-Cystine,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,3.0722768,0.510433875
N-Acetylneuraminic acid,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,3.0770388,0.61948197
Guanosine,NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,3.0949388,0.676351506
L-Ribulose,OCC1(O)OC[C@@H](O)[C@@H]1O,3.10504,3.708233312
Saccharin,O=S1(=O)N=C(O)C2=CC=CC=C21,3.1138606,12.18543649
Penicillin G,CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O,3.1239772,2.993095666
Leu-Arg-Asn-Arg,CC(C)CC(N)C(O)=NC(CCCNC(=N)N)C(O)=NC(CC(=N)O)C(O)=NC(CCCNC(=N)N)C(=O)O,3.1286683,0.17127716
Arg-Thr-Lys-Arg,CC(O)C(N=C(O)C(N)CCCNC(=N)N)C(O)=NC(CCCCN)C(O)=NC(CCCNC(=N)N)C(=O)O,3.1505134,0.171800074
Galactose 1-phosphate,O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,3.1903129,0.456651207
Erythrose,OC1OC[C@@H](O)[C@H]1O,3.1944137,6.939643621
S-Adenosylhomocysteine,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,3.2245219,0.957033969
D-Alanyl-D-alanine,C[C@@H](N)C(=O)N[C@H](C)C(=O)O,3.2290206,1.947485842
Glutaminylhistidine,N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CN=CN1)C(=O)O,3.256851,0.726476917
Calcidiol,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,3.26686,10.79920232
Dimethyl-L-arginine,CN(C)/C(N)=N/CCC[C@H](N)C(=O)O,3.2747605,1.270814426
Guanosine monophosphate,NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1,3.2782016,0.956704002
Sucrose,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,3.287568,0.394824613
Uridine,O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,3.3016198,3.413408995
D-Ribulose 5-phosphate,O=P(O)(O)OC[C@@H]1OC(O)[C@@H](O)[C@H]1O,3.318595,0.925927609
Cyclic AMP,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,3.3259895,0.983456895
Arg-Arg-Arg,N=C(N)NCCCC(N)C(O)=NC(CCCNC(=N)N)C(O)=NC(CCCNC(=N)N)C(=O)O,3.3260994,0.154548779
Inosine,O=C1N=CNC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,3.3411448,2.764664963
L-Histidine,N[C@@H](CC1=CN=CN1)C(=O)O,3.4004722,3.321126476
Glycerophosphocholine,C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](O)CO,3.4309323,4.795768857
L-Isoleucine,CC[C@H](C)[C@H](N)C(=O)O,3.4320834,8.53343457
Uridine 5'-monophosphate,O=C1C=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1,3.4397273,1.392108109
(-)-alpha-Pinene,CC1=CC[C@H]2C[C@@H]1C2(C)C,3.4515197,23.19765538
Prostaglandin E2,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,3.451837,7.561963797
Pro-Ile,CC[C@H](C)[C@H](N=C(O)[C@@H]1CCCN1)C(=O)O,3.4780676,7.221514732
Deoxyadenosine,NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1,3.5013404,3.227988631
Inosinic acid,O=C1NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,3.502296,0.730835134
"beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose",OC[C@H]1O[C@](CO)(OC[C@@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,3.5464122,0.377613725
Ribothymidine,CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O,3.5492592,3.413408995
Glutaminylphenylalanine,N=C(O)CC[C@H](N)C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O,3.558299,0.443187077
Vitamin C,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,3.5625074,2.130692638
Thymidine,CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,3.5628185,3.86239104
6-Phosphogluconic acid,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,3.5826247,0.308268378
3-Sulfinoalanine,N[C@@H](C[SH](=O)=O)C(=O)O,3.613999,1.783859171
ADP,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,3.676503,0.714457501
Pseudouridine,O=C1NC=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,3.6855192,1.648243517
N-Acetylmannosamine,CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,3.6866705,4.352724925
D-Glucuronic acid,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,3.7201252,0.610644929
alpha-endosulfan,O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,3.7232661,9.489322454
5'-Methylthioadenosine,CSC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O,3.7245185,4.876823351
Histamine,NCCC1=CNC=N1,3.7519162,7.551908493
Pectin,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,3.758601,0.610644929
Adenosine triphosphate,NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,3.807021,0.45339386
Aldrin,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,3.815284,8.980000764
Deoxycytidine,NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C=C1,3.8459883,3.931376711
"Glucaric acid-1,4-lactone",O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O,3.8639402,0.783095136
beta-endosulfan,O=[S@@]1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl,3.8782606,9.489322454
Hydroxyproline,O=C(O)[C@@H]1C[C@@H](O)CN1,3.961956,5.641436949
5-Hydroxylysine,NC[C@H](O)CC[C@H](N)C(=O)O,3.9749322,0.983418431
2-Thiouracil,OC1=NC(S)=NC=C1,3.9864352,9.190262109
1-Methylhistidine,CN1C=NC(C[C@H](N)C(=O)O)=C1,3.9865427,6.16922155
6'-Sialyllactose,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O,4.0460916,0.295342179
Myo-inositol 1-phosphate,O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,4.093834,0.440196833
L-Lysine,NCCCC[C@H](N)C(=O)O,4.114428,1.781235822
L-Norleucine,CCCC[C@H](N)C(=O)O,4.1815834,6.977814436
N-Acetyl-D-glucosamine,CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O,4.1860366,4.352724925
L-Methionine,CSCC[C@H](N)C(=O)O,4.2269015,6.670097262
Ornithine,NCCC[C@H](N)C(=O)O,4.277721,2.085762098
Methylcysteine,CSC[C@H](N)C(=O)O,4.303002,8.103622496
N-Acetylgalactosamine,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,4.33189,4.352724925
D-Fructose,O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO,4.3348327,2.824258804
5-Methylcytosine,CC1=C(N)NC(=O)N=C1,4.5204654,5.003812909
D-Ribose,OC[C@H]1OC(O)[C@H](O)[C@@H]1O,4.5645785,3.784263879
gamma-Hexachlorocyclohexane(HCH),Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,4.604821,21.40840888
Gluconic acid,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,4.6074343,0.544471806
alpha-Hexachlorocyclohexane(HCH),Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,4.607701,21.40840888
delta-Hexachlorocyclohexane,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl,4.6100006,21.40840888
beta-Hexachlorocyclohexane(HCH),Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,4.6105022,21.40840888
Prometryn,CSC1=NC(=NC(C)C)NC(=NC(C)C)N1,4.8305545,11.98119149
beta-Alanyl-L-arginine,N=C(N)NCCC[C@H](N=C(O)CCN)C(=O)O,4.859153,0.500329677
D-Glucose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,4.937958,1.781210862
alpha-D-Allofuranose,OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,4.97915,1.705595851
Aniline,NC1=CC=CC=C1,4.9834766,33.2913518
Galactitol,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,5.062124,1.263095997
Mannitol,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,5.0650225,1.263095997
Glucosamine,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,5.21465,1.071558148
Urea,NC(N)=O,5.28791,2.181070484
Talose,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,5.301789,1.781210862
L-Alloisoleucine,CC[C@@H](C)[C@H](N)C(=O)O,5.312393,8.53343457
D-Mannose,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,5.3189244,1.781210862
Benzylamine,NCC1=CC=CC=C1,5.349984,35.77274382
Histidinyl-Cysteine,NC(CC1=CN=CN1)C(O)=NC(CS)C(=O)O,5.384972,2.141960338
Methyl alpha-D-glucopyranoside,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5.4559937,3.227613121
L-Threonine,C[C@@H](O)[C@H](N)C(=O)O,5.486918,7.109176368
Methyl beta-D-glucopyranoside,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,5.4890833,3.227613121
Glycerol 3-phosphate,O=P(O)(O)OC[C@H](O)CO,5.5169435,3.475419804
L-Fucose,C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O,5.548906,2.844278514
Phenylethylamine,NCCC1=CC=CC=C1,5.618795,35.02478302
D-Arabitol,OC[C@@H](O)C(O)[C@H](O)CO,5.626223,2.148172446
D-Galactose,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,5.660816,1.781210862
Beta-D-Galactose,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,5.750563,1.781210862
N-Formyl-L-methionine,CSCC[C@@H](NC=O)C(=O)O,5.7887263,8.592234552
Methylamine,CN,5.8384585,23.04233015
Xanthine,O=C1NC(=O)C2=C(N=CN2)N1,5.85594,1.536492631
Dimethylamine,CNC,5.9863806,30.15711606
Ethanolamine,NCCO,6.034195,7.169600576
L-Arabinose,OC1OC[C@H](O)[C@H](O)[C@H]1O,6.125088,3.784263879
Myoinositol,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,6.2142105,0.540225906
L-Homoserine,N[C@@H](CCO)C(=O)O,6.6139803,5.831801519
D-Glutamic acid,N[C@H](CCC(=O)O)C(=O)O,6.634912,1.232372411
L-Cysteine,N[C@@H](CS)C(=O)O,6.6502643,7.708572596
L-Tyrosine,N[C@@H](CC1=CC=C(O)C=C1)C(=O)O,6.7011886,7.431748509
Conduritol B epoxide,O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O,6.732664,2.647831291
Cytosine,NC1=CC=NC(=O)N1,6.799016,6.073251367
D-Aspartic acid,N[C@H](CC(=O)O)C(=O)O,6.8224173,1.916220039
Trimethylamine N-oxide,C[N+](C)(C)[O-],7.028589,33.02007914
Phosphatidylserine,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,7.034153,0.461722119
Pretyrosine,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)O,7.053807,1.016074978
N-Methyl-D-aspartic acid,CN[C@H](CC(=O)O)C(=O)O,7.0815096,3.818596527
Creatinine,CN1CC(=O)NC1=N,7.102364,3.076142073
L-Aspartic acid,N[C@@H](CC(=O)O)C(=O)O,7.1122003,1.916220039
L-Glutamic acid,N[C@@H](CCC(=O)O)C(=O)O,7.2406597,1.232372411
D-Alpha-aminobutyric acid,CC[C@@H](N)C(=O)O,7.338272,8.481062949
N-methyl-L-glutamic Acid,CN[C@@H](CCC(=O)O)C(=O)O,7.3858376,2.900635079
Cer(d18:0/16:1(11Z)),CCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,7.473753,7.605812699
Liothyronine,N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(=O)O,7.5153704,4.96208854
Cer(d17:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCC,7.568241,6.751224399
L-Alanine,C[C@H](N)C(=O)O,7.569707,5.102916807
Cer(d18:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,7.7902393,5.965895951
L-Alpha-aminobutyric acid,CC[C@H](N)C(=O)O,7.7946033,8.481062949
O-Succinyl-L-homoserine,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,7.8298955,1.492803544
Norepinephrine,NC[C@H](O)C1=CC(O)=C(O)C=C1,7.969748,3.882623836
Cer(d18:0/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,8.209729,6.751224399
SM(d22:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC,8.26384,3.14424932
Cer(d18:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,8.496319,6.751224399
Methylmalonylcarnitine,CC(C(=O)[O-])C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C,8.82683,8.273336291
Phe-Phe-Pro-Arg,N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O,9.085112,0.418359088
N-oleoyl glutamine,CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](CCC(=N)O)C(=O)O,9.097878,1.850754023
5-(2-Hydroxyethyl)-4-methylthiazole,CC1=C(CCO)SC=N1,9.121654,28.42811346
Taurine,NCCS(=O)(=O)O,9.149804,4.281425849
Val-Phe-Val-Tyr,CC(C)C(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C(O)=NC(CC1=CC=C(O)C=C1)C(=O)O)C(C)C,9.207051,0.665211072
Methanesulfonic acid,CS(=O)(=O)O,9.263017,14.54828233
Val-Tyr-Leu-Arg,CC(C)CC(N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(N)C(C)C)C(O)=NC(CCCNC(=N)N)C(=O)O,9.303309,0.415364932
Asn-Arg-Ala-Ile,CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(=N)N)N=C(O)C(N)CC(=N)O)C(=O)O,9.331746,0.274320296
Leu-Arg-Leu-Ile,CCC(C)C(N=C(O)C(CC(C)C)N=C(O)C(CCCNC(=N)N)N=C(O)C(N)CC(C)C)C(=O)O,9.41807,0.646706112
Pyridoxamine,CC1=C(O)C(CN)=C(CO)C=N1,9.7508335,6.107613444
Fructose 6-phosphate,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,9.7886505,0.197055726
Cys-Cys-Asp-Pro,NC(CS)C(O)=NC(CS)C(O)=NC(CC(=O)O)C(=O)N1CCCC1C(=O)O,10.422578,0.435624598
Creatine,CN(CC(=O)O)C(=N)N,10.473656,1.624460705
Zeaxanthin,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,10.490302,4.091022536
Phosphocreatine,CN(CC(=O)O)C(=N)NP(=O)(O)O,10.500373,0.621605711
Histidinyl-Alanine,CC(N=C(O)C(N)CC1=CN=CN1)C(=O)O,10.51023,1.909853145
Spermine,NCCCNCCCCNCCCN,10.537826,1.995675638
Coenzyme B,CC(OP(=O)(O)O)C(N=C(O)CCCCCCS)C(=O)O,10.539992,0.7108605
Putrescine,NCCCCN,10.580915,10.56785583
Lutein,CC1=CC(O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,10.6106,3.037679754
Alanyl-Histidine,CC(N)C(O)=NC(CC1=CN=CN1)C(=O)O,10.61588,1.909853145
Histidinyl-Asparagine,N=C(O)CC(N=C(O)C(N)CC1=CN=CN1)C(=O)O,10.636945,0.648101931
Naringenin,O=C1C[C@@H](C2=CC=C(O)C=C2)OC2=C1C(O)=CC(O)=C2,10.721752,12.2986339
Histidinyl-Valine,CC(C)C(N=C(O)C(N)CC1=CN=CN1)C(=O)O,10.770343,2.501392365
Diethanolamine,OCCNCCO,10.7930355,10.55737957
Threoninyl-Tryptophan,CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(=O)O,11.045648,2.393812127
Dehydroascorbic acid,O=C1O[C@H]([C@H](O)CO)C(=O)C1=O,11.317113,4.831742123
Valyl-Arginine,CC(C)C(N)C(O)=NC(CCCNC(=N)N)C(=O)O,11.3458395,0.605092803
N-Acetylhistidine,CC(O)=NC(CC1=CN=CN1)C(=O)O,11.426286,4.630372673
Methyl jasmonate,CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)OC,11.454213,34.04918313
Carnosine,NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O,11.460432,2.054435946
Aspartyl-Arginine,N=C(N)NCCCC(N=C(O)C(N)CC(=O)O)C(=O)O,11.480691,0.406392803
Tryptophyl-Leucine,CC(C)CC(N=C(O)C(N)CC1=CNC2=CC=CC=C12)C(=O)O,11.696575,4.936225712
4-Nitrophenol,O=[N+]([O-])C1=CC=C(O)C=C1,11.806491,21.49059922
Lysyl-Glycine,NCCCCC(N)C(O)=NCC(=O)O,11.865595,0.507452944
Leucyl-Tryptophan,CC(C)CC(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(=O)O,12.121925,4.936225712
Seryltryptophan,NC(CO)C(O)=NC(CC1=CNC2=CC=CC=C12)C(=O)O,12.23709,2.24901624
Lysyl-Lysine,NCCCCC(N)C(O)=NC(CCCCN)C(=O)O,12.537185,0.296672527
Methionyl-Asparagine,CSCCC(N)C(O)=NC(CC(=N)O)C(=O)O,12.73385,0.443193922
Isobutyrylcarnitine,CC(C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,12.853498,20.55801004
Isobutyryl-L-carnitine,CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,12.8865385,29.1665107
Asparaginyl-Methionine,CSCCC(N=C(O)C(N)CC(=N)O)C(=O)O,13.170094,0.443193922
Trimethylamine,CN(C)C,13.171696,38.29156458
Ala-Phe-Ala,CC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=NC(C)C(=O)O,13.320051,1.393732335
Ile-Ile-Ile-Pro,CCC(C)C(N)C(O)=NC(C(O)=NC(C(=O)N1CCCC1C(=O)O)C(C)CC)C(C)CC,13.520684,1.372984983
Phosphorylcholine,C[N+](C)(C)CCOP(=O)(O)O,13.56476,14.6463275
Hydroxybutyrylcarnitine,CC(O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C,13.671211,11.1084789
L-Valine,CC(C)[C@H](N)C(=O)O,14.174897,8.53343457
Homocysteine,NC(CCS)C(=O)O,14.202956,8.528770506
L-Serine,N[C@@H](CO)C(=O)O,14.217409,4.463632405
Prolyl-Histidine,O=C(O)C(CC1=CN=CN1)N=C(O)C1CCCN1,14.580811,3.098676912
Phenylalanyl-Alanine,CC(N=C(O)C(N)CC1=CC=CC=C1)C(=O)O,14.866318,3.886304796
Pyroglutamic acid,O=C1CC[C@@H](C(=O)O)N1,15.02333,8.805833757
Lysyl-Phenylalanine,NCCCCC(N)C(O)=NC(CC1=CC=CC=C1)C(=O)O,15.075539,0.855770614
L-Dihydroorotic acid,O=C1C[C@@H](C(=O)O)NC(=O)N1,15.228859,2.918739989
Pyridoxamine 5'-phosphate,CC1=NC=C(COP(=O)(O)O)C(CN)=C1O,15.279369,1.992901042
"p,p′-DDT",ClC1=CC=C(C(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl)C=C1,15.287302,11.87014133
"o,p′-DDT",ClC1=CC=C(C(C2=CC=CC=C2Cl)C(Cl)(Cl)Cl)C=C1,15.308526,11.87014133
"p,p′-DDD",ClC1=CC=C(C(C2=CC=C(Cl)C=C2)C(Cl)Cl)C=C1,15.326857,9.748389572
"o,p′-DDD",ClC1=CC=C(C(C2=CC=CC=C2Cl)C(Cl)Cl)C=C1,15.348697,9.748389572
Tyrosyl-Valine,CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O,15.545828,2.519226633
Isovaleryl-L-carnitine,CC(C)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,15.681472,37.36586869
Histidinyl-Proline,NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)O,15.717276,2.838254906
Uric acid,O=C1NC(=O)C2=C(N1)NC(=O)N2,15.763421,0.817407295
Tyrosyl-Leucine,CC(C)CC(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O,15.817171,1.53299598
Phenyl-Leucine,CC(C)C[C@H](NC1=CC=CC=C1)C(=O)O,15.945336,20.11199743
Butyrylcarnitine,CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,15.963615,31.02633357
Alanyl-Tyrosine,CC(N)C(O)=NC(CC1=CC=C(O)C=C1)C(=O)O,16.124578,1.620735973
Ile-Val-Val,CCC(C)C(N)C(O)=NC(C(O)=NC(C(=O)O)C(C)C)C(C)C,16.398596,1.106318086
Phe-Pro-Ile,CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1)C(=O)O,16.685513,5.164701492
Leu-Pro-Ile,CCC(C)C(N=C(O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)O,17.113144,2.563867159
Equol,OC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C=C1,17.18235,16.5359512
5-Methoxytryptamine,COC1=CC2=C(C=C1)NC=C2CCN,17.241247,13.28399777
Citrulline,NC(=O)NCCC[C@H](N)C(=O)O,17.527718,0.330815651
Tyrosyl-Glycine,NC(CC1=CC=C(O)C=C1)C(O)=NCC(=O)O,17.924343,2.13744808
N6-Acetyl-L-lysine,CC(=O)NCCCC[C@H](N)C(=O)O,17.954914,1.666336693
N(5)-ethyl-L-glutamine,CCN=C(O)CC[C@H](N)C(=O)O,18.121185,2.174329758
Phenylalanyl-Glycine,NC(CC1=CC=CC=C1)C(O)=NCC(=O)O,18.423054,3.543699533
Methanethiol,CS,18.459066,35.00002921
Oxolinic Acid,CCN1C=C(C(=O)O)C(=O)C2=CC3=C(C=C21)OCO3,18.53055,23.4191373
Dimethyl sulfone,CS(C)(=O)=O,18.588053,31.53046668
5-Hydroxy-L-tryptophan,NC(CC1=CNC2=C1C=C(O)C=C2)C(=O)O,18.695276,2.948671393
Propyl alcohol,CCCO,18.776958,35.39647162
2-Indolecarboxylic acid,O=C(O)C1=CC2=C(C=CC=C2)N1,19.020496,17.22263694
1-Hexanol,CCCCCCO,19.086319,43.35625768
Homocysteine thiolactone,NC1CCSC1=O,19.150774,19.91232634
Cyclohexylamine,NC1CCCCC1,19.20253,36.97024584
N-Acetylserotonin,CC(=O)NCCC1=CNC2=C1C=C(O)C=C2,19.228569,7.380319387
Ethanol,CCO,19.472101,33.2346648
1-Pentanol,CCCCCO,19.479855,41.81062579
Melatonin,COC1=CC=C2NC=C(CCNC(C)=O)C2=C1,19.535793,12.17333674
SM(d19:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCC,19.602617,3.937713802
SM(d20:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCC,19.664444,3.937713802
Dopamine,NCCC1=CC(O)=C(O)C=C1,19.675215,5.884069949
Glycitein,COC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1,19.766764,13.87156248
m-Aminobenzoic acid,NC1=CC=CC(C(=O)O)=C1,19.797688,8.075323701
Niacinamide,NC(=O)C1=CC=CN=C1,19.862247,25.7337153
SM(d18:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC,19.963295,4.657857493
"Indole-5,6-quinone",O=C1C=C2C=CNC2=CC1=O,19.983566,15.55882394
O-Phosphoethanolamine,NCCOP(=O)(O)O,19.989697,2.597936243
Beta-Glycerophosphoric acid,O=P(O)(O)OC(CO)CO,20.008072,4.012492299
"Cer(d20:0/22:2(6Z,13Z))",CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC,20.021843,5.887402594
Spermidine,NCCCCNCCCN,20.029655,4.696139321
"3,3',4'5-Tetrahydroxystilbene",OC1=CC(/C=C/C2=CC(O)=C(O)C=C2)=CC(O)=C1,20.251148,10.62754691
"SM(d20:0/22:2(6Z,13Z))",CC.CCCCC/C=C/C/C=C/CCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,20.451284,3.937713802
"SM(d18:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC,20.45341,3.353645653
Threonic acid,O=C(O)[C@@H](O)[C@H](O)CO,20.545122,1.829526015
Dimethyldisulfide,CSSC,20.58129,42.97399819
p-Aminobenzoic acid,NC1=CC=C(C(=O)O)C=C1,20.604021,8.075323701
Dimethyl trisulfide,CSSSC,20.725693,28.00929248
4-(Methylamino)benzoic acid,CNC1=CC=C(C(=O)O)C=C1,20.801432,20.27995735
4-Aminophenol,NC1=CC=C(O)C=C1,20.866821,10.73442772
"SM(d19:0/22:2(6Z,13Z))",CCCCC/C=C/C/C=C/CCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,20.88212,3.862150759
3-Aminopropionaldehyde,NCCC=O,20.901758,23.43894988
"SM(d18:0/22:2(6Z,13Z))",CCCCC/C=C/C/C=C/CCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,20.926697,3.862150759
Phenol,OC1=CC=CC=C1,20.956661,43.34526956
4-Aminobutyraldehyde,NCCCC=O,20.963293,23.43894988
Biochanin A,COC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=C1,21.076868,14.03850615
Cer(d18:0/16:0),CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,21.13662,8.67870748
Benzyl methyl sulfide,CSCC1=CC=CC=C1,21.187132,46.17723823
Formononetin,COC1=CC=C(C2=COC3=C(C=CC(O)=C3)C2=O)C=C1,21.238926,22.72377759
Uracil,O=C1C=CNC(=O)N1,21.278463,6.217631698
Indolylacryloylglycine,O=C(O)CN=C(O)/C=C/C1=CNC2=CC=CC=C12,21.291338,11.55928895
SM(d17:0/24:1(15Z)),CCCCCC/C=C/CCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,21.355272,3.862150759
Pyrocatechol,OC1=CC=CC=C1O,21.39168,30.34192324
L-Proline,O=C(O)[C@@H]1CCCN1,21.404633,12.00482473
Genistein,O=C1C(C2=CC=C(O)C=C2)=COC2=CC(O)=CC(O)=C12,21.660982,9.6081011
SM(d16:0/18:1(11E)),CCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,21.68223,4.657857493
L-Pipecolic acid,O=C(O)[C@@H]1CCCCN1,21.723095,10.95927134
SM(d20:0/22:1(13Z)),CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,21.727669,3.937713802
D-Pipecolic acid,O=C(O)[C@H]1CCCCN1,21.739216,10.95927134
SM(d16:0/17:1(10Z)),CCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,21.7682,4.657857493
SM(d17:0/18:1(11E)),CCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,21.779686,4.657857493
SM(d16:0/20:1(11Z)),CCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,21.782799,4.657857493
Enterolactone,O=C1OCC(CC2=CC(O)=CC=C2)C1CC1=CC(O)=CC=C1,21.812613,12.17309311
Daidzein,O=C1C(C2=CC=C(O)C=C2)=COC2=C1C=CC(O)=C2,21.817038,14.84003663
Toluene,CC1=CC=CC=C1,21.83202,54.42951918
SM(d17:0/22:1(13Z)),CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,21.90219,4.379476234
SM(d20:0/20:1(13Z)),CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,21.933659,3.862150759
SM(d18:0/20:1(11Z)),CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,22.017162,4.379476234
Imidazoleacetic acid,O=C(O)CC1=CN=CN1,22.078918,4.565352574
Lipoic acid,O=C(O)CCCC[C@@H]1CCSS1,22.099068,33.24271142
PC(O-17:0/17:0),CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,22.422762,5.531541258
PC(o-18:0/18:0),CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,22.504442,5.531541258
PC(O-20:0/18:0),CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,22.654985,5.200943351
PC(O-18:0/16:0),CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,22.76597,5.531541258
Pro-Pro-Phe,O=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1,22.909153,6.422562152
PC(O-20:0/16:0),CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,22.964895,5.531541258
PC(O-18:0/12:0),CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,22.987326,5.531541258
PC(O-16:0/14:0),CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,23.010044,5.531541258
L-Lactic acid,C[C@@H](O)C(=O)O,23.19353,15.92603177
PC(O-20:0/14:0),CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,23.365341,5.531541258
Betaine,C[N+](C)(C)CC(=O)[O-],23.393991,29.51309383
Choline,C[N+](C)(C)CCO,23.411495,21.64328694
Mevalonolactone,C[C@]1(O)CCOC(=O)C1,23.65608,18.57298464
Pentyl formate,CCCCCOC=O,23.821833,63.29817176
Propyl formate,CCCOC=O,23.936798,33.11884403
Tylosin,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)/C=C/C(C)=C/C1COC1OC(C)C(O)C(OC)C1OC,24.034681,1.573426835
"p,p′-DDE",ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1,24.370016,11.64119318
"o,p′-DDE",ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,24.411901,11.64119318
Methionyl-Alanine,CSCCC(N)C(O)=NC(C)C(=O)O,24.615242,2.989365347
Alanyl-Aspartic acid,CC(N)C(O)=NC(CC(=O)O)C(=O)O,24.928312,1.866691001
Glycyl-Phenylalanine,NCC(O)=NC(CC1=CC=CC=C1)C(=O)O,25.000887,4.213537648
1-Butanol,CCCCO,25.014505,39.02440369
Glycyl-Tyrosine,NCC(O)=NC(CC1=CC=C(O)C=C1)C(=O)O,25.159445,1.462227013
Threoninyl-Aspartate,CC(O)C(N)C(O)=NC(CC(=O)O)C(=O)O,25.174772,0.552885933
Cysteinyl-Serine,NC(CS)C(O)=NC(CO)C(=O)O,25.341236,1.621669903
B-Carotene,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,25.416197,3.827780113
Pyridoxal 5'-phosphate,CC1=NC=C(COP(=O)(O)O)C(C=O)=C1O,25.45998,2.703648061
Vitamin A,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1,25.47241,13.36169392
Glycyl-Serine,NCC(O)=NC(CO)C(=O)O,25.521221,1.364956703
PC(O-14:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,25.57944,5.531541258
Pyridoxine,CC1=C(O)C(CO)=C(CO)C=N1,25.608213,7.137782127
PC(o-18:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,25.640512,5.200943351
trans-2-Dodecenoylcarnitine,CCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C,25.672655,30.64959645
PC(o-16:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,25.722383,5.200943351
L-Acetylcarnitine,CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,25.886698,22.18172848
Cysteinyl-Asparagine,N=C(O)CC(N=C(O)C(N)CS)C(=O)O,25.901344,0.409403164
PC(o-16:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,25.935125,5.531541258
Allantoin,NC(=O)NC1NC(=O)NC1=O,26.01214,0.794799719
"2,4-Diaminobutyric acid",NCCC(N)C(=O)O,26.117529,3.135120496
PC(o-16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,26.193087,5.531541258
"7,11-Dioxolanost-8-en-3-yl acetate",CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O,26.304674,1.740767062
Methionyl-Proline,CSCCC(N)C(=O)N1CCCC1C(=O)O,26.358442,5.405897647
Glycine,NCC(=O)O,26.3737,4.928479344
Sarcosine,CNCC(=O)O,26.40085,10.42100489
N-(2-Oxohexanoyl)homoserine lactone,CCCCC(=O)C(=O)N[C@H]1CCOC1=O,26.410421,9.704016894
L-isoleucyl-L-proline,CCC(C)C(N)C(=O)N1CCCC1C(=O)O,26.444012,7.64677301
L-leucyl-L-proline,CC(C)CC(N)C(=O)N1CCCC1C(=O)O,26.44698,6.548805535
Valyl-Proline,CC(C)C(N)C(=O)N1CCCC1C(=O)O,26.479847,6.364905834
Prolyl-Asparagine,N=C(O)CC(N=C(O)C1CCCN1)C(=O)O,26.617718,1.402495615
LysoPC(0:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C,26.666355,5.454070494
Vitamin K1,CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)C2=CC=CC=C2C1=O,26.740353,3.036307171
PC(o-14:0/16:0),CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,26.769226,5.531541258
Acetyl-D-carnitine,CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C,26.808146,22.18172848
Oleoylcarnitine,CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C,26.842077,7.803755999
O-Propanoyl-D-carnitine,CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C,26.916838,25.39534867
Tetradecanoylcarnitine,CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,26.947779,12.58066446
Leucyl-Aspartate,CC(C)CC(N)C(O)=NC(CC(=O)O)C(=O)O,26.991705,1.624696516
Gamma-Tocopherol,CC1=C(O)C=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C1C,26.997356,8.334222436
Threoninyl-Valine,CC(C)C(N=C(O)C(N)C(C)O)C(=O)O,27.060423,1.938260533
Leucyl-Leucine,CC(C)CC(N)C(O)=NC(CC(C)C)C(=O)O,27.064423,1.951263286
"SM(d16:0/18:2(9Z,11E))",CCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/CCCCCC,27.199097,4.657857493
"SM(d18:0/18:2(9E,12E))",CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C/CCCCCCCC,27.224346,4.657857493
Valyl-Leucine,CC(C)CC(N=C(O)C(N)C(C)C)C(=O)O,27.235846,1.534909569
Dodecanoylcarnitine,CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,27.316307,25.93895793
Alanyl-Proline,CC(N)C(=O)N1CCCC1C(=O)O,27.494068,6.417998672
Aspartyl-Valine,CC(C)C(N=C(O)C(N)CC(=O)O)C(=O)O,27.505808,4.103241116
L-Octanoylcarnitine,CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,27.54474,43.46880317
N-Acetylornithine,CC(=O)N[C@@H](CCCN)C(=O)O,27.567072,2.212581411
PC(16:0/18:1(11E)),CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,27.622236,5.609514192
O-Acetylserine,CC(=O)OC[C@H](N)C(=O)O,27.735765,2.396529354
Valerylcarnitine,CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,27.80014,30.1358819
PC(24:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,27.801725,5.346606299
PC(o-22:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,27.834455,5.037521943
PC(22:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,27.914404,5.62633276
Glycylproline,NCC(=O)N1CCCC1C(=O)O,27.96105,6.494479626
Leucyl-Alanine,CC(C)CC(N)C(O)=NC(C)C(=O)O,27.969648,2.758788876
p-Cresol sulfate,CC1=CC=C(OS(=O)(=O)O)C=C1,28.031557,21.80726826
L-Asparagine,NC(=O)C[C@H](N)C(=O)O,28.039946,1.859265193
L-Glutamine,NC(=O)CC[C@H](N)C(=O)O,28.069475,1.485568192
Alpha-CEHC,CC1=C(O)C(C)=C2CCC(C)(CCC(=O)O)OC2=C1C,28.172754,15.85989594
PC(22:0/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.180334,5.346606299
L-Leucine,CC(C)C[C@H](N)C(=O)O,28.203184,6.444934011
PC(20:0/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.219336,5.346606299
Serylmethionine,CSCCC(N=C(O)C(N)CO)C(=O)O,28.301516,1.704869792
PC(13:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.363548,5.107371882
PC(13:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.376434,5.609514192
Pantothenic acid,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,28.42652,4.18209061
PC(14:0/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.428545,5.609514192
PC(14:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.46095,5.609514192
PC(13:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.484356,5.107371882
PC(13:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.494574,5.107371882
Glycyl-Isoleucine,CCC(C)C(N=C(O)CN)C(=O)O,28.50575,3.219532967
Dihydrothymine,CC1CNC(=O)NC1=O,28.521175,7.412205637
Ureidosuccinic acid,NC(=O)N[C@@H](CC(=O)O)C(=O)O,28.54313,3.07706967
PC(16:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.553165,5.609514192
PC(13:0/23:0),CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.570784,5.107371882
PC(12:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.62882,5.609514192
PC(15:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.675753,5.609514192
5-Methoxyindoleacetate,COC1=CC2=C(C=C1)NC=C2CC(=O)O,28.694695,15.20832479
Glycyl-L-leucine,CC(C)C[C@H](NC(=O)CN)C(=O)O,28.808178,2.257613838
PC(13:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.825525,5.107371882
PC(13:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.829832,5.107371882
Pivaloylcarnitine,CC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,28.881664,29.44246531
Acetylcysteine,CC(=O)N[C@@H](CS)C(=O)O,28.910038,9.631435573
PC(10:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.933384,5.614798144
PC(14:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.945906,5.609514192
Dihydrouracil,O=C1CCNC(=O)N1,28.982895,7.839095592
PC(17:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,28.986406,5.107371882
LysoPC(18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,29.088137,5.990299582
"4,5-Dihydroorotic acid",O=C1CC(C(=O)O)NC(=O)N1,29.088322,2.918739989
PC(13:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.102196,5.609514192
5-Hydroxymethyluracil,O=C1NC=C(CO)C(=O)N1,29.109028,4.828239977
PC(O-20:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.194338,6.075387076
PC(O-18:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.232578,6.075387076
PC(17:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.232788,5.107371882
PC(11:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.283775,5.107371882
Acetylhomoserine,CC(=O)OCCC(N)C(=O)O,29.31779,3.030034155
PC(16:0/18:1(9E)),CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.3403,5.609514192
PC(18:0/18:1(9E)),CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.341076,5.609514192
PC(12:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.342918,5.614798144
Methionine sulfoxide,CS(=O)CCC(N)C(=O)O,29.360876,5.730404332
Thymine,CC1=CNC(=O)NC1=O,29.396751,5.821520463
O-Methylmalonylcarnitine,CC(C(=O)[O-])C(=O)OC(CC(=O)O)C[N+](C)(C)C,29.39901,8.273336291
PC(17:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.470879,5.609514192
O-Succinylcarnitine,C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O,29.51426,8.080691099
PC(13:0/16:0),CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.540735,5.112182721
PC(17:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.541428,5.107371882
PC(11:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.571789,5.107371882
4-Oxoproline,O=C1CNC(C(=O)[O-])C1,29.598337,10.60849726
L-prolyl-L-proline,O=C(O)C1CCCN1C(=O)C1CCCN1,29.630747,3.006974421
PC(16:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.63383,5.609514192
PC(21:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.646198,5.609514192
PC(O-16:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.653824,6.075387076
O-Adipoylcarnitine,C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O,29.700684,10.05373299
PC(15:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.734488,5.609514192
PC(11:0/23:0),CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.745747,5.107371882
PC(11:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.760977,5.107371882
PC(18:1(9Z)/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.76674,5.609514192
PC(18:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.819153,5.609514192
3-Methylfuran,CC1=COC=C1,29.828161,38.67840171
PC(O-14:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.832354,6.075387076
PC(O-16:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.845093,6.075387076
PC(22:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.871004,5.609514192
PC(O-18:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.881798,6.075387076
PC(O-20:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.88572,6.075387076
PC(o-16:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.890034,6.075387076
"PC(O-14:0/18:2(9Z,12Z))",CCCCCC=CC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.94514,6.075387076
PC(11:0/24:0),CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.948675,5.107371882
PC(18:1(9Z)/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.95036,4.737499729
PC(O-18:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.950457,6.075387076
Tyramine,NCCC1=CC=C(O)C=C1,29.967642,8.459080011
PC(18:1(9Z)/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.988966,5.609514192
PC(11:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,29.999826,5.112182721
PC(15:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.12104,5.107371882
Adipamide,N=C(O)CCCCC(=N)O,30.214525,8.142038435
PC(17:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.255894,5.609514192
PC(22:1(13Z)/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.274273,5.609514192
PC(15:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.287558,5.107371882
PC(20:1(11Z)/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.322065,5.609514192
2-Phenylglycine,NC(C(=O)O)C1=CC=CC=C1,30.339151,8.264908195
Nicotinic acid,O=C(O)C1=CN=CC=C1,30.371727,11.69911698
PC(20:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.382174,5.609514192
PC(14:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.46844,5.614798144
o-Cresol,CC1=CC=CC=C1O,30.499395,39.72696364
PC(19:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.503107,5.609514192
Orotic acid,O=C(O)C1=CC(=O)NC(=O)N1,30.546242,1.765770279
DL-Acetylcarnitine,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,30.59218,22.18172848
PC(18:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.610088,5.609514192
PC(15:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.63922,5.107371882
PC(20:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.752398,5.609514192
PC(18:1(9Z)/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.81625,5.609514192
PC(12:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.825638,5.107371882
DG(O-16:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC,30.834002,6.566736847
PC(12:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.839779,5.614798144
TG(14:1(9Z)/15:0/o-18:0),CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,30.843817,7.414897531
PC(16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.848658,5.107371882
Propionylcarnitine,CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,30.849613,25.39534867
PC(16:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.851334,5.614798144
"3,4,5-Trimethoxycinnamic acid",COC1=CC(/C=C/C(=O)O)=CC(OC)=C1OC,30.899845,21.73051089
PC(8:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.908892,5.112182721
PC(17:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,30.917208,5.609514192
PC(14:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.014067,5.614798144
PC(15:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.030832,5.609514192
PC(19:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.054613,5.609514192
PC(15:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.056505,5.107371882
PC(16:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.057083,5.609514192
Phosphoenolpyruvic acid,C=C(OP(=O)(O)O)C(=O)O,31.114862,0.924694259
PC(24:1(15Z)/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.128056,4.737499729
PC(18:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.176266,5.609514192
PC(12:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.17977,5.112182721
PC(20:1(11Z)/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.233974,5.609514192
PC(13:0/17:0),CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.279726,5.112182721
PC(16:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.381649,5.107371882
PC(15:0/16:0),CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.419256,5.107371882
PC(15:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.470665,5.107371882
PC(12:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.475357,5.107371882
2-Phosphoglyceric acid,O=C(O)C(CO)OP(=O)(O)O,31.51314,2.39902623
PC(16:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.562021,5.107371882
PC(12:0/23:0),CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.646067,5.107371882
"PC(24:0/22:2(6Z,13Z))",CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.723387,5.62633276
Gamma Hydroxybutyric Acid,O=C([O-])CCCO,31.81995,22.13282436
PC(o-18:1(9Z)/24:0),CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,31.8242,5.037521943
2-Methylhippuric acid,CC1=CC=CC=C1C(=O)NCC(=O)O,31.84701,6.985300779
Aminomalonic acid,NC(C(=O)O)C(=O)O,31.848461,0.637532491
PC(12:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.859623,5.107371882
PC(12:0/24:0),CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.95542,5.107371882
PC(18:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,31.96388,5.107371882
PC(16:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.001827,5.107371882
PC(o-18:1(9Z)/16:0),CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,32.035053,6.075387076
Pyridoxal,CC1=NC=C(CO)C(C=O)=C1O,32.04391,8.570162952
PC(12:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.069817,5.107371882
PC(9:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.130863,5.107371882
Dimethyl sulfoxide,CS(C)=O,32.172173,53.05773616
PC(9:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.361736,5.112182721
"PC(22:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.37456,4.737499729
Leucyl-Serine,CC(C)CC(N)C(O)=NC(CO)C(=O)O,32.399452,1.505268924
PC(9:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.405914,5.112182721
PC(9:0/23:0),CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.41477,5.107371882
"PC(20:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.52956,4.737499729
Ethylenediaminetetraacetic acid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,32.647343,1.438239124
PC(14:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.650455,5.107371882
"PC(12:0/20:2(11Z,14Z))",CCCCCC=CC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.6816,5.609514192
Pentyl butanoate,CCCCCOC(=O)CCC,32.68366,91.53915644
PC(o-16:1(9Z)/20:0),CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,32.732586,6.075387076
PC(o-16:1(9Z)/18:0),CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,32.754837,6.075387076
N-Acetylputrescine,CC(=O)NCCCCN,32.774456,11.96696386
3-Cresotinic acid,CC1=C(O)C(C(=O)O)=CC=C1,32.790436,20.55656314
"PC(18:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.79557,5.609514192
PC(14:0/18:0),CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.863,5.107371882
PC(16:0/17:0),CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.88666,5.107371882
L-4-Hydroxyglutamine,N=C(O)C(O)CC(N)C(=O)O,32.898533,0.473859301
"PC(17:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.951843,5.609514192
2-Methylbenzoic acid,CC1=CC=CC=C1C(=O)O,32.969566,37.77519166
PC(15:0/17:0),CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,32.97311,5.107371882
Aminoadipic acid,NC(CCCC(=O)O)C(=O)O,33.02882,1.634621434
"PC(13:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.088634,5.609514192
PC(14:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.120983,5.107371882
"PC(20:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.16203,5.609514192
"PC(15:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.175034,5.609514192
Vanillic acid,COC1=C(O)C=CC(C(=O)O)=C1,33.292828,16.173096
PC(10:0/22:0),CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.389122,5.107371882
"PC(16:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.394714,5.609514192
PC(14:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.39887,5.107371882
Methanol,CO,33.42951,26.94182396
3-Hydroxybutyrylcarnitine,CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,33.52749,11.1084789
PC(14:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.55528,5.107371882
"1,2-Benzoquinone",O=C1C=CC=CC1=O,33.55538,55.10511994
PC(14:0/16:0),CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.623688,5.112182721
"PC(16:0/18:2(9E,12E))",CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.62458,5.609514192
PC(12:0/17:0),CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.634567,5.112182721
1-Heptanol,CCCCCCCO,33.6676,43.35625768
"PC(14:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.669846,5.609514192
L-beta-aspartyl-L-aspartic acid,NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O,33.671024,0.253357831
"PC(18:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.69329,5.609514192
2-Methylbutyroylcarnitine,CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,33.751934,31.59131408
PC(10:0/21:0),CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.75288,5.107371882
PC(10:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.753235,5.112182721
PC(10:0/23:0),CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.87044,5.107371882
"PC(13:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.876694,5.609514192
PC(20:1(11Z)/13:0),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,33.903614,5.609514192
PC(10:0/24:0),CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.91165,5.107371882
L-beta-aspartyl-L-glycine,NC(CC(=O)NCC(=O)O)C(=O)O,33.923885,0.826025289
Isovalerylcarnitine,CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,33.93621,37.36586869
O-Tetradecanoylcarnitine,CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,33.945934,12.58066446
Allysine,NC(CCCC=O)C(=O)O,33.949184,6.076801196
PC(10:0/19:0),CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.95711,5.112182721
PC(14:0/15:0),CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,33.988564,5.112182721
"PC(15:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,34.01472,5.609514192
PC(20:1(11Z)/15:0),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,34.075214,5.609514192
3-Aminobutanoic acid,CC(N)CC(=O)O,34.09345,7.071746886
PC(14:0/17:0),CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,34.146797,5.107371882
Lactitol,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,34.14947,0.195310579
O-Dodecanoylcarnitine,CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,34.1526,25.93895793
"PC(16:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,34.188854,5.609514192
"PC(17:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\CC=CC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,34.218616,4.619547352
3-Aminoisobutanoic acid,CC(CN)C(=O)O,34.23442,8.909198642
"PC(14:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,34.253742,5.609514192
"PC(18:3(6Z,9Z,12Z)/17:0)",CCCCC/C=C\CC=CC/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,34.27998,4.619547352
(-)-Limonene,C=C(C)[C@@H]1CC=C(C)CC1,34.32601,47.79784381
"PC(20:2(11Z,14Z)/12:0)",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,34.336452,5.609514192
gallic acid,O=C(O)C1=CC(O)=C(O)C(O)=C1,34.398968,2.226837352
PC(20:1(11Z)/16:0),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,34.440903,5.609514192
PC(14:1(9Z)/22:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,34.453697,5.609514192
Glycyl-glycine,NCC(=O)NCC(=O)O,34.455845,2.100357227
trans-Coniferylaldehyde,COC1=C(O)C=CC(/C=C/C=O)=C1,34.545563,27.68384814
PC(14:1(9Z)/21:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC,34.54696,5.609514192
2-Ethylacryloylcarnitine,C=C(CC)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,34.56298,31.74638748
2-Aminoisobutyric acid,CC(C)(N)C(=O)O,34.599102,5.90913929
Capryloylcholine,CCCCCCCC(=O)OCC[N+](C)(C)C,34.713,75.67057014
PC(20:1(11Z)/12:0),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,34.747547,5.609514192
PC(20:1(11Z)/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,34.807827,5.609514192
Dimethylglycine,CN(C)CC(=O)O,34.81084,21.70378864
PC(14:1(9Z)/17:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,34.824196,5.609514192
PC(18:1(9E)/18:1(9E)),CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC,34.950115,5.609514192
PC(22:1(13Z)/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,34.965775,4.737499729
PC(20:1(11Z)/14:0),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,34.97226,5.609514192
PC(14:1(9Z)/18:1(9Z)),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,35.036713,5.609514192
PC(20:1(11Z)/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,35.134956,4.737499729
PC(14:1(9Z)/19:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC,35.15224,5.609514192
PC(14:1(9Z)/16:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,35.17908,5.614798144
4-Methoxycinnamic acid,COC1=CC=C(/C=C/C(=O)O)C=C1,35.185516,29.08459902
PC(14:1(9Z)/20:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,35.232018,5.609514192
PC(14:1(9Z)/18:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,35.277615,5.609514192
2-Hydroxyphenethylamine,NCC(O)C1=CC=CC=C1,35.290695,9.576643258
Mevalonic acid,CC(O)(CCO)CC(=O)O,35.29092,5.550960451
"1,2-diacylglycerol",CC(=O)O[C@@H](CO)COC=O,35.299862,10.85008979
PC(14:1(9Z)/22:1(13Z)),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,35.33331,5.609514192
Homovanillic acid,COC1=CC(CC(=O)O)=CC=C1O,35.366516,10.16155556
PC(14:1(9Z)/20:1(11Z)),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,35.369816,5.609514192
Glycerol,OCC(O)CO,35.387978,7.7326186
Formic acid,O=CO,35.391407,19.29790378
Glyceric acid,O=C(O)[C@H](O)CO,35.40175,3.1961523
3-Phosphoglyceric acid,O=C(O)C(O)COP(=O)(O)O,35.58133,1.950517483
PC(14:1(9Z)/14:0),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,35.729126,5.614798144
Phenylacetylglycine,O=C(O)CNC(=O)CC1=CC=CC=C1,35.73654,10.13615504
Salicyluric acid,O=C(O)CNC(=O)C1=CC=CC=C1O,35.750015,5.097992718
PC(18:1(9Z)/13:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,35.7837,5.609514192
Hippuric acid,O=C(O)CNC(=O)C1=CC=CC=C1,35.821465,6.380907446
PC(16:1(9Z)/15:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,35.875866,5.609514192
o-Tyrosine,NC(CC1=CC=CC=C1O)C(=O)O,35.994907,7.431748509
PC(18:1(9Z)/17:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,36.03919,5.609514192
PC(16:1(9Z)/17:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,36.087425,5.609514192
PC(16:1(9Z)/12:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,36.10218,5.614798144
PC(18:1(9Z)/15:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,36.11521,5.609514192
Phytanic acid,CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O,36.174656,13.48369271
PC(16:1(9Z)/18:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,36.230804,5.609514192
PC(16:1(9Z)/16:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,36.26709,5.609514192
PC(16:1(9Z)/19:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC,36.290688,5.609514192
PC(16:1(9Z)/18:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,36.327484,5.609514192
m-Cresol,CC1=CC=CC(O)=C1,36.357178,37.3623997
Isopropyl beta-D-glucoside,CC(C)OC1OC(CO)C(O)C(O)C1O,36.37301,3.190161288
PC(16:1(9Z)/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,36.395214,5.609514192
PC(16:1(9Z)/24:1(15Z)),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC,36.42023,4.737499729
3-Hydroxymandelic acid,O=C(O)C(O)C1=CC(O)=CC=C1,36.44804,6.133364141
PC(18:1(9Z)/16:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,36.454678,5.609514192
PC(18:1(9Z)/18:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,36.523228,5.609514192
"LysoPC(18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,36.57697,7.360478491
N-Hydroxy-l-tyrosine,O=C(O)C(CC1=CC=C(O)C=C1)NO,36.633053,3.872910514
PC(16:1(9Z)/14:0),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,36.65405,5.614798144
PC(17:1(10Z)/17:1(10Z)),CCCCCC/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCC,36.684048,5.609514192
PC(18:1(11E)/18:1(11E)),CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/CCCCCC,36.68528,5.609514192
2-Pyrocatechuic acid,O=C(O)C1=C(O)C(O)=CC=C1,36.687256,3.283507004
PC(16:1(9Z)/20:1(11Z)),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,36.71749,5.609514192
"PC(o-18:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,36.735195,6.075387076
"PC(O-16:0/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,36.73693,6.075387076
"PC(O-16:0/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,36.757805,6.075387076
PC(22:1(13Z)/14:0),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,36.85749,5.609514192
PC(18:1(9Z)/14:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,36.995518,5.609514192
PC(18:1(9Z)/12:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,37.00524,5.614798144
p-Cymene,CC1=CC=C(C(C)C)C=C1,37.2406,47.12747335
Thymol,CC1=CC(O)=C(C(C)C)C=C1,37.26633,31.21887147
(+)-a-Pinene,CC1=CCC2CC1C2(C)C,37.502144,23.19765538
p-Cresol,CC1=CC=C(O)C=C1,37.96254,37.3623997
Hydroxyphenyllactic acid,O=C(O)C(O)CC1=CC=C(O)C=C1,38.14128,6.938484311
Caffeic acid,O=C(O)/C=C\C1=CC=C(O)C(O)=C1,38.255623,6.499186158
Phenylacetaldehyde,O=CCC1=CC=CC=C1,38.26142,50.05146861
"PC(20:2(11Z,14Z)/13:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,38.3071,5.609514192
4-Hydroxyphenylpyruvic acid,O=C(O)C(=O)CC1=CC=C(O)C=C1,38.32676,12.51221895
"PC(20:2(11Z,14Z)/16:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,38.332905,5.609514192
"PC(20:2(11Z,14Z)/18:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,38.345337,5.609514192
"PC(20:2(11Z,14Z)/20:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,38.39829,4.737499729
Acetaminophen,CC(=O)NC1=CC=C(O)C=C1,38.43973,28.60620916
4-Ethylphenol,CCC1=CC=C(O)C=C1,38.451675,33.72172117
"PC(20:2(11Z,14Z)/15:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,38.452934,5.609514192
Tropic acid,O=C(O)C(CO)C1=CC=CC=C1,38.458233,9.021078795
Ethyl furoate,CCOC(=O)C1=CC=CO1,38.66034,49.08136725
"PC(20:2(11Z,14Z)/14:0)",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,38.807316,5.609514192
4-Hydroxycinnamic acid,O=C(O)/C=C/C1=CC=C(O)C=C1,38.808765,22.75474519
Pipecolic acid,O=C(O)C1CCCCN1,38.861706,10.95927134
trans-Cinnamic acid,O=C(O)/C=C/C1=CC=CC=C1,38.895897,42.62012243
"PC(18:2(9Z,12Z)/22:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,38.97122,4.737499729
Ethyl propionate,CCOC(=O)CC,39.010567,90.28851986
"PC(18:2(9Z,12Z)/17:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,39.135166,5.609514192
Salicylic acid,O=C(O)C1=CC=CC=C1O,39.13792,19.32364106
3-Hydroxyphenylacetic acid,O=C(O)CC1=CC(O)=CC=C1,39.166782,18.25006157
Ethyl glutarate,CCOC(=O)CCCC(=O)OCC,39.251556,34.22729075
"PC(18:2(9Z,12Z)/13:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,39.346664,5.609514192
"PC(18:2(9Z,12Z)/16:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,39.365353,5.609514192
Benzoic acid,O=C(O)C1=CC=CC=C1,39.36967,40.93779624
"PC(18:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.393684,4.619547352
"PC(16:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.41078,4.619547352
"PC(20:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.41742,4.619547352
"PC(18:2(9Z,12Z)/20:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,39.443546,5.609514192
"PC(18:2(9Z,12Z)/18:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,39.454533,5.609514192
"PC(22:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.472546,3.901425749
"PC(18:2(9Z,12Z)/15:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,39.512268,5.609514192
Homogentisic acid,O=C(O)CC1=C(O)C=CC(O)=C1,39.53163,5.516906083
"PC(14:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.57059,4.619547352
4-Hydroxybenzoic acid,O=C(O)C1=CC=C(O)C=C1,39.622704,17.79094487
Piperidine,C1CCNCC1,39.73444,27.93266773
"PC(18:2(9Z,12Z)/14:0)",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,39.80994,5.609514192
Ortho-Hydroxyphenylacetic acid,O=C(O)CC1=CC=CC=C1O,39.834305,17.71444678
"PC(20:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.863613,3.901425749
Ethyl isovalerate,CCOC(=O)CC(C)C,39.870777,97.02197909
Phenylacetic acid,O=C(O)CC1=CC=CC=C1,39.880856,42.1746105
"PC(18:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.88656,4.619547352
"PC(16:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.893173,4.619547352
"PC(12:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,39.945904,4.619547352
p-Hydroxyphenylacetic acid,O=C(O)CC1=CC=C(O)C=C1,39.965557,18.25006157
"PC(14:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.030792,4.619547352
"PC(15:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.046986,4.619547352
"(E,E)-2,4-Hexadienal",C/C=C/C=C\C=O,40.093224,87.06008792
Tetrahydrofuran,C1CCOC1,40.52244,30.55514097
"PC(20:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.52947,4.619547352
"PC(16:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.53208,4.619547352
"PC(14:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.578915,4.619547352
"PC(20:0/20:3(11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.59982,3.901425749
"PC(18:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.633877,4.619547352
Cyclohexane,C1CCCCC1,40.63782,51.82598233
"PC(17:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.707,4.619547352
"PC(20:2(11Z,14Z)/14:1(9Z))",CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.725277,4.619547352
"PC(22:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.848495,3.901425749
"PC(18:2(9Z,12Z)/14:1(9Z))",CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,40.864983,4.619547352
"PC(20:3(8Z,11Z,14Z)/12:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,41.241688,4.619547352
"PC(14:1(9Z)/20:2(11Z,14Z))",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,41.410572,4.619547352
"PC(20:3(8Z,11Z,14Z)/14:1(9Z))",CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,41.427742,4.103897139
D-2-Hydroxyglutaric acid,O=C(O)CC[C@@H](O)C(=O)O,41.46557,1.515521389
"PC(14:1(9Z)/18:2(9Z,12Z))",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,41.468945,4.619547352
L-Malic acid,O=C(O)C[C@H](O)C(=O)O,41.68424,1.63517613
"PC(20:3(8Z,11Z,14Z)/14:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,41.840065,4.619547352
"PC(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))",CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,41.934593,4.103897139
N-Alpha-ccetyllysine,CC(=O)NC(CCCCN)C(=O)O,41.951252,2.028759196
"PC(18:3(9Z,12Z,15Z)/14:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,42.062466,4.619547352
DL-2-Aminooctanoic acid,CCCCCCC(N)C(=O)O,42.065937,7.208280265
"PC(20:3(8Z,11Z,14Z)/20:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,42.07534,3.901425749
"PC(14:1(9Z)/20:3(8Z,11Z,14Z))",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC,42.105923,4.103897139
Sphingosine,CCCCCCCCCCCCC/C=C/C(O)C(N)CO,42.153015,7.67326057
cis-Aconitic acid,O=C(O)/C=C(/CC(=O)O)C(=O)O,42.279427,1.814052276
"PC(18:3(9Z,12Z,15Z)/20:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,42.28454,4.619547352
homo-cis-Aconitate,O=C(O)/C=C(/CCC(=O)O)C(=O)O,42.301567,2.340195701
"PC(20:3(8Z,11Z,14Z)/16:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,42.35468,4.619547352
2-Keto-glutaramic acid,NC(=O)CCC(=O)C(=O)O,42.416748,2.244601399
"PC(20:3(8Z,11Z,14Z)/15:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,42.420593,4.619547352
PC(18:0/17:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,42.477757,5.107371882
"PC(20:3(8Z,11Z,14Z)/18:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,42.571014,4.619547352
"PC(18:3(9Z,12Z,15Z)/16:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,42.57185,4.619547352
PC(16:0/13:0),CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,42.597687,5.112182721
"PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,42.601307,4.103897139
PC(18:0/15:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,42.629868,5.107371882
Ethoxyacetic acid,CCOCC(=O)O,42.70123,22.17413932
2-Methylcitric acid,CC(C(=O)O)C(O)(CC(=O)O)C(=O)O,42.71378,1.223728154
"PC(18:3(9Z,12Z,15Z)/18:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,42.751698,4.619547352
PC(18:0/16:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,42.76433,5.107371882
"PC(18:3(9Z,12Z,15Z)/17:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,42.778984,4.619547352
4-Acetamidobutanoic acid,CC(=O)NCCCC(=O)O,42.792526,9.581536055
Citric acid,O=C(O)CC(O)(CC(=O)O)C(=O)O,42.82292,1.024726406
N-Heptanoylglycine,CCCCCCC(O)=NCC(=O)O,42.84432,37.55377531
Isocitric acid,O=C(O)CC(C(=O)O)C(O)C(=O)O,42.855007,1.23718977
"PC(18:3(6Z,9Z,12Z)/14:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,42.893066,4.619547352
Methyl butyrate,CCCC(=O)OC,42.912487,80.96587658
PC(22:0/15:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,42.984528,5.107371882
PC(18:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,42.996716,5.107371882
"PC(20:1(11Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.00534,3.901425749
PC(18:0/13:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.01285,5.107371882
"PC(16:1(9Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.025246,4.619547352
Gamma-Aminobutyric acid,NCCCC(=O)O,43.02896,5.323995277
PC(17:0/13:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.110462,5.112182721
"PC(18:3(9Z,12Z,15Z)/22:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,43.11609,3.901425749
"PC(20:1(11Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.132843,4.619547352
"PC(18:1(9Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.153984,4.619547352
"PC(16:1(9Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.183,4.619547352
PC(16:0/15:0),CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,43.198425,5.107371882
"PC(22:1(13Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.241707,3.901425749
"PC(18:3(6Z,9Z,12Z)/20:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,43.24305,4.619547352
"PC(20:2(11Z,14Z)/16:1(9Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,43.24744,4.619547352
5-Aminopentanoic acid,NCCCCC(=O)O,43.282207,5.545215309
"PC(20:2(11Z,14Z)/20:1(11Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,43.290848,3.901425749
"PC(18:1(9Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.291267,4.619547352
PC(22:0/13:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.356815,5.107371882
"PC(20:2(11Z,14Z)/18:1(9Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,43.440174,4.619547352
Butyric acid,CCCC(=O)O,43.466156,21.39683664
Acetic acid,CC(=O)O,43.51873,23.78861308
PC(20:0/13:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.520584,5.107371882
"PC(18:2(9Z,12Z)/20:1(11Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,43.536545,4.619547352
PC(20:0/15:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,43.54515,5.107371882
PC(21:0/15:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,43.586163,5.107371882
PC(16:0/16:0),CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,43.606625,5.107371882
"PC(18:2(9Z,12Z)/18:1(9Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,43.622314,4.619547352
Propionic acid,CCC(=O)O,43.6286,26.9925952
PC(20:0/17:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,43.64203,5.107371882
"PC(18:2(9Z,12Z)/22:1(13Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,43.660397,3.901425749
"PC(18:2(9Z,12Z)/16:1(9Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,43.66237,4.619547352
"PC(18:3(6Z,9Z,12Z)/16:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,43.677406,4.619547352
"PC(18:2(9Z,12Z)/20:1(13Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCC,43.682583,4.619547352
PC(21:0/13:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.70988,5.107371882
PC(19:0/15:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,43.724514,5.107371882
PC(19:0/13:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC,43.785046,5.107371882
"PC(o-18:1(9Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.893852,5.186282098
PC(22:0/11:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,43.89659,5.107371882
"PC(18:3(6Z,9Z,12Z)/18:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,43.916286,4.619547352
"PC(o-16:1(9Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,43.93155,5.186282098
Citraconic acid,C/C(=C/C(=O)O)C(=O)O,43.99996,16.15620852
PC(19:0/17:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,44.05316,5.107371882
Methylmalonic acid,CC(C(=O)O)C(=O)O,44.0547,15.88641256
PC(20:0/16:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,44.067093,5.107371882
PC(17:0/17:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,44.155624,5.107371882
"PC(18:3(6Z,9Z,12Z)/22:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,44.195995,3.901425749
PC(15:0/15:0),CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,44.203835,5.112182721
PC(17:0/15:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,44.22122,5.107371882
PC(21:0/16:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,44.24998,5.107371882
PC(20:0/11:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,44.360954,5.107371882
PC(19:0/16:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,44.38121,5.107371882
PC(17:0/16:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,44.44383,5.107371882
Phosphatidylethanolamine,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,44.497337,3.911914676
PC(19:0/18:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,44.517036,5.107371882
Stearic acid,CCCCCCCCCCCCCCCCCC(=O)O,44.59104,32.10213482
PC(21:0/11:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,44.5981,5.107371882
"PC(20:2(11Z,14Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,44.634876,3.465934843
Tricosanoic acid,CCCCCCCCCCCCCCCCCCCCCCC(=O)O,44.68363,10.8887665
"PC(20:2(11Z,14Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,44.6959,4.103897139
"PC(18:2(9Z,12Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,44.69689,4.103897139
"PC(O-16:0/20:4(5Z,8Z,11Z,14Z))",CCCCCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,44.70934,4.880240932
PC(18:0/14:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,44.722992,5.107371882
PC(19:0/11:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,44.723087,5.112182721
"PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))",CCC=CCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,44.769104,4.880240932
Behenic acid,CCCCCCCCCCCCCCCCCCCCCC(=O)O,44.874043,13.18304986
Acetaldehyde,CC=O,44.908047,40.98907411
Butanal,CCCC=O,45.056217,50.70588589
Arachidic acid,CCCCCCCCCCCCCCCCCCCC(=O)O,45.063366,22.29513526
PC(18:0/12:0),CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,45.122063,5.112182721
PC(22:0/14:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.190445,5.107371882
PC(16:1(9Z)/20:0),CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.214687,5.112182721
PC(16:0/14:0),CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.22226,5.112182721
"PC(20:3(8Z,11Z,14Z)/20:1(11Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,45.22295,3.465934843
"PC(18:3(9Z,12Z,15Z)/20:1(11Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,45.235954,4.103897139
Valeric acid,CCCCC(=O)O,45.32233,34.21663046
"PC(20:1(11Z)/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.32499,3.465934843
"PC(20:1(11Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.374214,4.103897139
PC(22:0/12:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,45.40299,5.107371882
LysoPC(16:0),CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,45.442326,3.937045857
LysoPC(15:0),CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C,45.45242,5.5257231
"PC(18:3(6Z,9Z,12Z)/20:1(11Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,45.505238,4.103897139
"PC(18:3(9Z,12Z,15Z)/18:1(9Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,45.51862,4.103897139
"PC(18:2(9Z,12Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.55544,4.103897139
"PC(20:3(8Z,11Z,14Z)/18:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,45.556583,4.103897139
"PC(18:3(9Z,12Z,15Z)/22:1(13Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,45.566032,3.465934843
PC(20:0/14:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.58481,5.107371882
"PC(18:1(9Z)/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.611828,4.103897139
Palmitic acid,CCCCCCCCCCCCCCCC(=O)O,45.637386,32.10213482
"PC(20:1(11Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.65269,4.103897139
"PC(22:1(13Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.66191,3.465934843
"PC(18:1(9Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.715965,4.103897139
"PC(O-18:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.733696,4.876318946
PC(19:0/14:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.755135,5.107371882
"PC(O-16:0/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,45.756413,5.186282098
"PC(18:3(9Z,12Z,15Z)/16:1(9Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,45.777393,4.103897139
PC(21:0/14:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.808846,5.107371882
Capric acid,CCCCCCCCCC(=O)O,45.8243,41.78383648
PC(17:0/14:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.836716,5.107371882
PC(15:0/14:0),CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,45.876575,5.112182721
PC(20:0/12:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,45.879395,5.107371882
Pentadecanoic acid,CCCCCCCCCCCCCCC(=O)O,45.9195,30.9610188
"PC(18:3(6Z,9Z,12Z)/18:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,45.93675,4.103897139
"PC(20:3(8Z,11Z,14Z)/16:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,45.966877,4.103897139
PC(20:0/9:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC,45.990467,5.112182721
Nonadecanoic acid,CCCCCCCCCCCCCCCCCCC(=O)O,46.00182,25.1597017
Heneicosanoic acid,CCCCCCCCCCCCCCCCCCCCC(=O)O,46.01814,17.53277928
"PC(18:3(6Z,9Z,12Z)/22:1(13Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,46.019463,3.465934843
Pentanal,CCCCC=O,46.05559,53.70333195
"PC(22:1(13Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.07654,3.465934843
"PC(18:1(9Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.083206,4.103897139
PC(21:0/12:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,46.08391,5.107371882
PC(19:0/12:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,46.084347,5.107371882
Nonanal,CCCCCCCCC=O,46.12947,59.89301801
PC(22:0/10:0),CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,46.160946,5.107371882
"PC(o-22:2(13Z,16Z)/22:2(13Z,16Z))",CCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC,46.184345,4.046543688
"PC(18:3(6Z,9Z,12Z)/16:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,46.234245,4.103897139
"PC(o-22:1(13Z)/22:3(10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.24754,4.046543688
PC(17:0/12:0),CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,46.247932,5.112182721
"PC(o-18:2(9Z,12Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,46.288548,4.880240932
"PC(16:1(9Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.296204,4.103897139
"PC(16:1(9Z)/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.354015,4.103897139
"PC(20:4(8E,11E,14E,17E)/16:0)",CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,46.474693,4.103897139
Hexanal,CCCCCC=O,46.488003,57.53737092
Heptadecanoic acid,CCCCCCCCCCCCCCCCC(=O)O,46.514187,32.10213482
Tetracosanoic acid,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,46.54981,10.8887665
Caproic acid,CCCCCC(=O)O,46.61475,34.21663046
Pelargonic acid,CCCCCCCCC(=O)O,46.61743,38.92037272
Caprylic acid,CCCCCCCC(=O)O,46.643612,39.48099017
"PC(22:4(7Z,10Z,13Z,16Z)/14:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,46.645187,4.103897139
"PC(22:4(7Z,10Z,13Z,16Z)/12:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,46.656055,4.103897139
"PC(16:1(9Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,46.70085,4.103897139
PC(20:0/10:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,46.820175,5.112182721
Heptanal,CCCCCCC=O,46.832314,58.99893045
PC(19:0/10:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,46.84747,5.112182721
PC(21:0/10:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,46.861362,5.107371882
Isopropyl alcohol,CC(C)O,46.884792,30.36811054
Myristic acid,CCCCCCCCCCCCCC(=O)O,46.898533,33.47558081
Dodecanoic acid,CCCCCCCCCCCC(=O)O,47.05392,47.26799428
Isopentanol,CC(C)CCO,47.106033,41.81062579
"PC(22:4(7Z,10Z,13Z,16Z)/16:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,47.152485,4.103897139
Tridecanoic acid,CCCCCCCCCCCCC(=O)O,47.304123,37.89552748
2-Pentanol,CCCC(C)O,47.313023,41.81062579
Undecanoic acid,CCCCCCCCCCC(=O)O,47.417263,44.43408251
Heptanoic acid,CCCCCCC(=O)O,47.42577,37.71986365
Isobutanol,CC(C)CO,47.522205,35.81900895
"PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,47.558777,4.103897139
"PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.61955,4.103897139
"PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,47.630238,4.103897139
"PC(22:4(7Z,10Z,13Z,16Z)/18:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,47.632668,3.465934843
"PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.671715,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,47.691235,4.103897139
"PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,47.69134,4.103897139
"PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.728626,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,47.774834,4.103897139
"PC(14:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.79441,4.103897139
"PC(16:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.823734,4.103897139
"PC(12:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.846737,4.103897139
"PC(18:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.86482,3.465934843
"PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,47.86787,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/14:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,48.03448,4.103897139
"PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.138153,4.103897139
"PC(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,48.19242,4.103897139
"PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,48.204777,4.103897139
"PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,48.218994,4.103897139
"PC(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,48.396965,4.103897139
"PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,48.482937,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/16:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,48.485413,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/20:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,48.515804,3.465934843
Ethyl acetate,CCOC(C)=O,48.56859,64.10418749
"PC(14:0/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.652542,4.103897139
"PC(20:4(5Z,8Z,11Z,14Z)/18:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,48.726643,4.103897139
"PC(O-18:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.794773,5.186282098
"PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,48.80679,4.542465508
Methyl acetate,COC(C)=O,48.8082,67.56007671
"PC(16:0/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.83559,4.103897139
"PC(18:0/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.847416,4.103897139
Acetone,CC(C)=O,48.85897,47.35916853
"PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,48.888172,4.542465508
"PC(O-16:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.89988,5.186282098
"PC(o-20:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.95299,4.876318946
"PC(20:0/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,48.99144,3.465934843
"PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,49.012318,4.542465508
"PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,49.05244,4.103897139
"PC(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,49.068783,4.542465508
"PC(18:4(6Z,9Z,12Z,15Z)/16:0)",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,49.07319,4.103897139
"PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC,49.08799,4.542465508
"PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.09589,4.103897139
"PC(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.128128,4.103897139
"PC(18:4(6Z,9Z,12Z,15Z)/20:0)",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,49.195816,4.103897139
2-Methylpropanal,CC(C)C=O,49.21071,42.58480966
"PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.282993,4.103897139
"PC(16:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.37662,4.103897139
"PC(18:4(6Z,9Z,12Z,15Z)/18:0)",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,49.37929,4.103897139
"PC(18:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.38013,4.103897139
"PC(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.422222,4.103897139
"PC(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.424084,4.103897139
"PC(18:4(6Z,9Z,12Z,15Z)/22:0)",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,49.45071,3.465934843
"PC(20:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.45175,4.103897139
Sulcatone,CC(=O)CCC=C(C)C,49.524727,57.50621557
Diacetone alcohol,CC(=O)CC(C)(C)O,49.54166,35.34093499
Diacetyl,CC(=O)C(C)=O,49.56699,51.5322566
Isobutyric acid,CC(C)C(=O)O,49.612823,24.01414663
"PC(22:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.619164,3.465934843
"PC(O-18:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.671135,5.186282098
"PC(O-16:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.72055,5.186282098
"PC(o-20:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.754787,4.876318946
"PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.757698,4.542465508
3-Hydroxybutyric acid,CC(O)CC(=O)O,49.78479,18.13536584
2-Hydroxybutyric acid,CCC(O)C(=O)O,49.80335,16.22388512
Iso-Valeraldehyde,CC(C)CC=O,49.855362,53.41742635
"PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,49.90175,4.542465508
Pyruvic acid,CC(=O)C(=O)O,49.938335,17.91241318
Isovaleric acid,CC(C)CC(=O)O,50.0183,34.21663046
(±)-2-Methylbutanal,CCC(C)C=O,50.10113,51.16235614
Acetoacetic acid,CC(=O)CC(=O)O,50.19097,20.63022554
4-Methylpentanal,CC(C)CCC=O,50.316833,57.23105073
2-Pentanone,CCCC(C)=O,50.349365,53.70333195
Butanone,CCC(C)=O,50.352028,50.70588589
"PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.35243,4.542465508
2-Hydroxyglutarate,O=C(O)CCC(O)C(=O)O,50.367558,1.515521389
3-Nonanone,CCCCCCC(=O)CC,50.42712,83.33336711
"PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.45632,4.542465508
"PC(14:0/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.55092,4.103897139
"PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.595222,4.542465508
"PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.60395,4.542465508
"PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.63223,4.103897139
Malic acid,O=C(O)CC(O)C(=O)O,50.65778,1.63517613
"PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.681713,4.103897139
2-Oxohexane,CCCCC(C)=O,50.717045,57.53737092
"PC(o-24:0/20:4(8Z,11Z,14Z,17Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.752136,4.046543688
3-Methyl-2-pentanone,CCC(C)C(C)=O,50.820393,74.28497076
"PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,50.864887,4.103897139
2-Heptanone,CCCCCC(C)=O,50.887753,58.99893045
2-Oxo-4-methylthiobutanoic acid,CSCCC(=O)C(=O)O,50.960297,18.2430312
Oxoglutaric acid,O=C(O)CCC(=O)C(=O)O,51.016056,4.134038091
(±)-2-Heptanol,CCCCCC(C)O,51.109917,40.75989127
"PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,51.19064,4.103897139
"PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,51.207634,4.103897139
Oxalacetic acid,O=C(O)CC(=O)C(=O)O,51.305325,1.789868623
Succinic acid,O=C(O)CCC(=O)O,51.321365,18.21677387
"PC(O-18:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,51.476074,4.880240932
Fumaric acid,O=C(O)/C=C/C(=O)O,51.49234,17.37316847
15-Methylhexadecanoic acid,CC(C)CCCCCCCCCCCCCC(=O)O,51.633797,33.07811022
Oxalic acid,O=C(O)C(=O)O,51.63807,11.91477105
11-Methyldodecanoic acid,CC(C)CCCCCCCCCC(=O)O,51.688972,37.89552748
(+)-10-Methyldodecanoic acid,CCC(C)CCCCCCCCC(=O)O,51.73387,42.20560193
"PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,51.7573,4.542465508
"PC(O-18:1(9Z)/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,51.799866,4.588568583
"PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,51.823746,4.542465508
Malonic acid,O=C(O)CC(=O)O,51.825665,15.74739516
13-Methylmyristic acid,CC(C)CCCCCCCCCCCC(=O)O,51.880444,33.79466236
2-Octenedioic acid,O=C(O)/C=C/CCCCC(=O)O,51.88381,22.55689204
(S)-2-Methyl-1-butanol,CCC(C)CO,52.09283,38.98082972
3-Methylpentane,CCC(C)CC,52.139317,52.07231641
12-Methyltridecanoic acid,CC(C)CCCCCCCCCCC(=O)O,52.151585,35.39243937
Isopalmitic acid,CC(C)CCCCCCCCCCCCC(=O)O,52.158436,33.07811022
Itaconic acid,C=C(CC(=O)O)C(=O)O,52.296894,18.24364811
(+)-12-Methyltetradecanoic acid,CCC(C)CCCCCCCCCCC(=O)O,52.357826,33.79466236
"PC(O-22:0/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.419777,4.046543688
(S)-14-Methylhexadecanoic acid,CCC(C)CCCCCCCCCCCCC(=O)O,52.423897,33.07811022
"PC(O-18:0/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.455593,4.046543688
"PC(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.487385,4.588568583
"PC(O-16:0/22:5(7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.48788,4.588568583
"PC(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.522766,4.046543688
"PC(o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,52.69739,4.046543688
Glyceraldehyde,O=CC(O)CO,52.8216,16.16496444
Dihydroxyacetone,O=C(CO)CO,53.015533,14.41500038
"PE(P-18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN,53.087902,4.795886576
"8,11,14-Eicosatrienoic acid",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,53.37607,27.70136595
1-Penten-3-ol,C=CC(O)CC,53.422577,32.97785521
Gamma-Linolenic acid,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,53.448814,29.12572026
Alpha-Linolenic acid,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,53.504612,31.22401536
"11,14,17-Eicosatrienoic acid",CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O,53.51088,27.70136595
Adrenic acid,CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O,53.511604,15.81230462
"8,11,14,17-Eicosatetraenoic acid",CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)O,53.54359,27.70136595
"DG(O-16:0/20:4(8E,11E,14E,17E)/0:0)",CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC,53.547874,7.413609326
Arachidonic acid,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,53.651363,27.70136595
Tetracosapentaenoic acid (24:5n-6),CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O,53.680897,14.19229954
Tetracosapentaenoic acid (24:5n-3),CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,53.688835,14.19229954
Clupanodonic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,53.716534,14.28347379
Eicosapentaenoic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,53.724144,24.91107136
Docosahexaenoic acid,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,53.72416,14.18699771
Stearidonic acid,CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O,53.740303,28.09040844
9-Decenoic acid,C=CCCCCCCCC(=O)O,53.863068,36.40099764
11-Dodecenoic acid,C=CCCCCCCCCCC(=O)O,54.023388,43.02332699
Docosapentaenoic acid,CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O,54.115833,14.72955346
1-Octene,C=CCCCCCC,54.179573,64.63937163
Tetracosatetraenoic acid n-6,CCCCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O,54.27825,12.56674826
cis-15-Octadecenoic acid,CCC=CCCCCCCCCCCCCCC(=O)O,54.87358,32.10213482
cis-13-Octadecenoic acid,CCCCC=CCCCCCCCCCCCC(=O)O,54.87458,32.10213482
PC(18:1(9Z)/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,56.713493,5.609514192
cis-5-Tetradecenoylcarnitine,CCCCCCCC/C=C\CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,57.35988,13.69387954
(9Z)-3-Hydroxyoctadecenoylcarnitine,CCCCCCCC/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,57.38104,7.226996124
"(5Z,8Z)-3-Hydroxytetradecadienoylcarnitine",CCCCC/C=C\CC=CCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,57.4486,11.013183
"(9Z,12Z)-3-Hydroxyhexadecadienoylcarnitine",CCC/C=C\C/C=C\CCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,57.466457,9.570904821
"TG(15:0/20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,58.090725,8.980572969
"TG(15:0/18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\CC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,58.12828,8.980572969
DG(20:1(11Z)/22:1(13Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\CCCCCCCC,58.71454,7.84521997
TG(13:0/18:1(9Z)/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,58.79178,7.431530952
"TG(13:0/20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC,58.82653,8.980572969
DG(18:1(9Z)/18:1(9Z)/0:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,58.845947,7.84521997
"TG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/19:0)[iso3]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCC,58.930798,8.980572969
DG(14:1(9Z)/18:1(9Z)/0:0)[iso2],CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,58.938076,7.96405822
"TG(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,58.95716,8.980572969
"TG(13:0/20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC,59.05671,8.980572969
TG(13:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.153168,7.431530952
"TG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,59.235394,8.980572969
"TG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,59.246124,9.425200522
"TG(16:0/14:1(9Z)/18:3(6Z,9Z,12Z))",CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\CC=CC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC,59.26201,7.440286875
TG(14:0/18:1(9Z)/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.32108,8.395817876
"TG(15:0/18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC,59.43842,8.980572969
TG(12:0/18:1(9Z)/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.518867,7.431530952
"TG(13:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,59.534077,8.405709267
"TG(16:0/18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC,59.54503,8.980572969
"TG(17:0/18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC,59.574715,8.980572969
"TG(18:0/18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC,59.580933,9.425200522
"TG(15:0/18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC,59.614807,8.405709267
"TG(17:0/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,59.633472,9.425200522
"TG(15:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,59.668404,8.980572969
DG(14:0/18:1(9Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC,59.696346,7.96405822
"TG(15:0/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,59.705677,8.980572969
TG(15:0/18:1(9Z)/o-18:0),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC,59.70616,7.414897531
"TG(16:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,59.720707,9.425200522
"TG(17:0/18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC,59.722427,8.980572969
TG(18:0/18:1(9Z)/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.744495,8.841566741
TG(16:0/18:1(9Z)/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.744553,8.424472064
TG(15:0/18:1(9Z)/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.749622,8.650314063
"TG(16:0/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,59.7642,8.980572969
DG(16:0/18:1(9Z)/0:0),CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,59.767014,7.84521997
"TG(14:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,59.774864,8.980572969
DG(16:0/16:1(9Z)/0:0)[iso2],CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,59.787487,7.96405822
"TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,59.855675,8.980572969
DG(14:0/20:1(11Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC,59.871284,7.84521997
DG(12:0/20:1(11Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC,59.90191,7.96405822
TG(15:0/22:1(13Z)/24:1(15Z)),CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,59.913128,8.280465752
"TG(14:0/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,59.953587,8.405709267
DG(20:0/22:1(13Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC,59.9758,7.84521997
TG(14:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,59.99587,7.431530952
"TG(14:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\CC=CC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC,60.00448,8.405709267
DG(19:0/22:1(13Z)/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC,60.005978,7.84521997
TG(14:0/20:1(11Z)/20:1(11Z))[iso3],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,60.096912,8.424472064
"TG(15:0/18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,60.136253,8.980572969
"TG(14:1(9Z)/16:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\CC=CC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC,60.17176,8.405709267
"TG(17:0/18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC,60.180347,8.980572969
TG(15:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.18778,7.431530952
"TG(20:4(5Z,8Z,11Z,14Z)/16:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC,60.192703,8.980572969
"TG(15:0/20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC,60.203884,8.980572969
"DG(14:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC,60.204536,7.84521997
"TG(17:0/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC,60.21335,8.980572969
TG(18:0/20:1(11Z)/20:1(11Z))[iso3],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,60.226906,8.650314063
TG(16:0/20:1(11Z)/20:1(11Z))[iso3],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,60.230076,8.841566741
TG(14:1(9Z)/14:1(9Z)/21:0)[iso3],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC,60.286278,7.431530952
TG(12:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.326653,7.431530952
TG(12:0/20:1(11Z)/20:1(11Z))[iso3],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,60.355648,8.395817876
"TG(14:1(9Z)/17:0/20:4(5Z,8Z,11Z,14Z)) [iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCC,60.453403,7.440286875
TG(18:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.472523,8.424472064
"TG(14:1(9Z)/17:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCC,60.47535,8.405709267
"TG(14:1(9Z)/15:0/22:4(7Z,10Z,13Z,16Z)) [iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC,60.492493,7.440286875
TG(14:1(9Z)/14:1(9Z)/20:0)[iso3],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC,60.50699,7.431530952
"TG(15:0/18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\CC=CC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC,60.548405,8.980572969
TG(15:0/18:1(9Z)/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.563053,8.424472064
"TG(14:1(9Z)/18:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC,60.67335,8.980572969
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TG(14:1(9Z)/18:1(9Z)/20:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.77097,8.395817876
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TG(15:0/20:1(11Z)/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,60.809917,8.424472064
TG(14:1(9Z)/18:1(9Z)/19:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.84366,7.431530952
TG(14:1(9Z)/18:1(9Z)/22:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,60.902378,8.424472064
TG(14:1(9Z)/14:1(9Z)/16:0)[iso3],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC,60.93873,7.431530952
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DG(18:1(9Z)/16:0/0:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,60.996693,7.84521997
TG(18:1(9Z)/18:1(9Z)/20:0)[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,61.032036,8.841566741
TG(15:0/20:1(11Z)/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,61.212467,8.650314063
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TG(14:1(9Z)/16:1(9Z)/21:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,61.46811,7.431530952
DG(16:1(9Z)/18:0/0:0)[iso2],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC,61.543125,7.84521997
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TG(15:0/o-18:0/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC,61.5709,6.618607789
TG(14:1(9Z)/14:1(9Z)/18:0)[iso3],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC,61.579678,7.431530952
TG(15:0/o-18:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC,61.609344,6.618607789
TG(18:1(9Z)/15:0/o-18:0),CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,61.669365,7.414897531
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TG(14:1(9Z)/16:1(9Z)/20:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,61.707867,7.431530952
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DG(20:1(11Z)/22:0/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC,61.77303,7.84521997
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DG(20:1(11Z)/21:0/0:0)[iso2],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC,61.804474,7.84521997
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TG(14:1(9Z)/16:1(9Z)/22:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,61.903748,8.395817876
TG(14:1(9Z)/16:1(9Z)/19:0)[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,61.92663,7.431530952
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DG(18:1(11E)/16:0/0:0),CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,61.958252,7.84521997
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TG(14:1(9Z)/20:1(11Z)/20:1(11Z))[iso3],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,67.19306,7.528623194
TG(15:0/17:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,67.194534,7.431530952
TG(16:1(9Z)/16:1(9Z)/22:0)[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,67.213524,8.424472064
TG(16:1(9Z)/18:1(9Z)/18:1(9Z))[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,67.2233,7.503015548
TG(16:0/16:1(9Z)/16:1(9Z))[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,67.23221,7.431530952
TG(16:1(9Z)/16:1(9Z)/19:0)[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,67.26127,7.431530952
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"TG(14:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,67.35742,9.425200522
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TG(12:0/17:0/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,67.38083,7.431530952
TG(15:0/16:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,67.382065,7.431530952
"TG(15:0/24:0/18:4(6Z,9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,67.40954,8.660506457
"TG(15:0/20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,67.41004,8.980572969
"TG(15:0/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,67.432335,8.980572969
"TG(16:0/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,67.434875,9.425200522
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TG(15:0/18:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,67.445694,7.431530952
TG(16:0/16:0/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,67.530396,7.431530952
"TG(12:0/20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,67.57681,8.980572969
TG(14:0/18:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,67.578964,7.431530952
"TG(14:0/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,67.63175,8.980572969
TG(16:1(9Z)/16:1(9Z)/18:1(9Z))[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,67.64343,6.64127022
TG(18:0/18:0/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,67.64733,8.424472064
TG(14:1(9Z)/17:0/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,67.660286,7.431530952
"TG(13:0/18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,67.68147,8.405709267
TG(14:1(9Z)/15:0/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC,67.718025,7.431530952
TG(12:0/19:0/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,67.72566,7.431530952
TG(16:1(9Z)/16:1(9Z)/18:0)[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,67.78231,7.431530952
TG(12:0/18:0/20:1(11Z))[iso6],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,67.89557,7.431530952
TG(16:0/14:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,67.92221,7.431530952
TG(14:1(9Z)/16:0/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,67.959404,7.431530952
TG(14:1(9Z)/20:0/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,67.96025,8.424472064
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TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,68.05669,7.528623194
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TG(13:0/18:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,68.15581,7.431530952
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TG(14:1(9Z)/18:0/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,68.19084,8.395817876
TG(16:0/15:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,68.21692,7.431530952
TG(15:0/16:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,68.29947,7.431530952
TG(12:0/12:0/20:1(11Z))[iso3],CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,68.31765,7.431530952
TG(13:0/13:0/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,68.34316,7.431530952
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TG(16:1(9Z)/16:1(9Z)/20:1(11Z))[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,68.42413,7.503015548
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TG(14:0/14:1(9Z)/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC,68.54629,7.431530952
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TG(12:0/14:1(9Z)/20:1(11Z))[iso6],CCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC,68.76922,7.431530952
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TG(13:0/15:0/16:1(9Z))[iso6],CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,68.98338,7.431530952
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"DG(12:0/20:2(11Z,14Z)/0:0)[iso2]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC,69.09599,7.96405822
TG(16:1(9Z)/17:0/17:0)[iso3],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,69.1839,7.431530952
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TG(16:1(9Z)/18:0/18:1(11Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,69.3594,8.395817876
TG(16:1(9Z)/16:0/18:1(11Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC,69.36238,7.431530952
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TG(18:0/14:0/16:1(9Z))[iso6],CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,69.37971,7.431530952
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TG(16:1(9Z)/17:0/18:1(9Z))[iso6],CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,69.4298,7.431530952
TG(18:1(11Z)/16:0/18:1(9Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,69.50446,8.395817876
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TG(14:0/15:0/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,69.561966,7.431530952
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TG(20:0/15:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,69.648964,7.431530952
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TG(18:1(11Z)/14:0/18:1(9Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC,69.720566,7.431530952
TG(18:0/14:0/18:1(11Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,69.72792,7.431530952
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TG(18:0/16:0/18:1(11Z))[iso6],CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,69.82399,8.395817876
TG(15:0/14:0/22:1(13Z)),CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,69.83832,7.431530952
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"TG(14:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,72.83864,8.405709267
TG(14:0/16:1(9Z)/19:0)[iso6],CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,72.86653,7.431530952
"TG(14:0/19:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,72.92643,8.405709267
"TG(14:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,72.98254,8.405709267
"TG(16:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,72.99063,8.980572969
"TG(13:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z)) [iso6]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,72.99968,7.440286875
"TG(15:0/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,72.99995,8.405709267
TG(14:0/16:1(9Z)/21:0)[iso6],CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,73.007355,7.431530952
"TG(13:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,73.110146,7.440286875
"TG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/20:1(11Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC,73.1234,8.980572969
"TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC,73.12385,8.980572969
TG(14:0/16:1(9Z)/20:0)[iso6],CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,73.14883,7.431530952
"TG(15:0/17:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,73.16763,8.405709267
"TG(16:0/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]",CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,73.17786,8.405709267
TG(12:0/18:1(9Z)/21:0)[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,73.20757,7.431530952
"TG(14:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.28777,8.405709267
TG(12:0/18:1(9Z)/19:0)[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,73.296196,7.431530952
TG(12:0/18:1(9Z)/20:0)[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,73.298355,7.431530952
TG(14:0/18:1(9Z)/19:0)[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,73.358604,7.431530952
"TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.486534,8.980572969
"TG(13:0/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.50465,8.405709267
"TG(16:1(9Z)/20:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,73.512276,9.425200522
"TG(16:1(9Z)/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,73.529976,8.980572969
"TG(15:0/17:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,73.63058,8.980572969
"TG(16:1(9Z)/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CC=CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCC,73.64293,8.980572969
"TG(16:1(9Z)/19:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,73.72434,8.980572969
"TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.77746,8.980572969
"TG(15:0/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,73.88797,8.405709267
"TG(15:0/15:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,73.93961,8.405709267
"TG(17:0/18:1(9Z)/18:4(6Z,9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.95605,8.405709267
DG(21:0/21:0/0:0),CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC,73.96028,6.92435056
"TG(15:0/22:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,73.985374,8.290223032
"TG(15:0/18:1(9Z)/18:4(6Z,9Z,12Z,15Z)) [iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,73.994705,7.440286875
"TG(13:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,74.00587,8.405709267
"TG(12:0/19:0/20:5(5Z,8Z,11Z,14Z,17Z)) [iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,74.01297,7.440286875
"TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.03495,8.980572969
DG(19:0/19:0/0:0),CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC,74.06436,6.92435056
"TG(22:0/15:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,74.10076,8.290223032
"TG(18:0/18:1(9Z)/18:4(6Z,9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.10932,8.980572969
DG(20:0/18:0/0:0),CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC,74.11303,6.92435056
"TG(16:0/18:1(9Z)/18:4(6Z,9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.1676,8.405709267
"TG(20:0/15:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,74.180145,8.660506457
"TG(16:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.18712,8.405709267
"TG(14:0/17:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,74.190735,8.405709267
"TG(14:0/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.19383,8.980572969
"TG(15:0/20:0/22:4(7Z,10Z,13Z,16Z))",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,74.25126,8.660506457
"TG(17:0/17:0/18:4(6Z,9Z,12Z,15Z))[iso3]",CC/C=C\CC=CCC=CCC=CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,74.259575,8.405709267
"TG(14:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,74.30334,8.980572969
"TG(13:0/17:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,74.366776,8.405709267
"TG(12:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,74.4348,8.405709267
"TG(15:0/19:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CCC=CCC=CCC=CCC=CC/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,74.43497,8.980572969
"TG(13:0/19:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CCC=CCC=CCC=CCC=CC/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,74.493,8.405709267
"TG(12:0/18:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.49604,8.405709267
"TG(14:0/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,74.5416,8.405709267
DG(19:0/20:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC,74.632095,6.92435056
"TG(13:0/16:0/22:5(7Z,10Z,13Z,16Z,19Z)) [iso6]",CC/C=C\C/C=C\C/C=C\CC=CC/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,74.64378,7.440286875
"TG(13:0/19:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,74.65766,8.434397727
"TG(16:0/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,74.67165,8.980572969
"TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.67518,9.425200522
DG(17:0/22:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC,74.67941,6.92435056
"TG(16:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.69098,8.405709267
DG(16:0/22:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,74.79456,6.92435056
"TG(12:0/17:0/22:5(7Z,10Z,13Z,16Z,19Z)) [iso6]",CC/C=C\C/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,74.882675,7.440286875
DG(17:0/21:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC,74.91903,6.92435056
"TG(16:1(9Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,74.935425,8.980572969
"TG(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,74.96864,8.405709267
DG(20:0/22:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC,75.00024,6.92435056
"TG(13:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,75.040794,7.440286875
"TG(13:0/18:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,75.04237,8.405709267
"6,9,12,15,18,21-Tetracosahexaenoic acid",CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O,75.047,11.9820118
"TG(15:0/22:4(7Z,10Z,13Z,16Z)/22:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,75.066154,8.290223032
DG(18:0/20:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC,75.07518,6.92435056
DG(18:0/21:0/0:0)[iso2],CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC,75.157364,6.92435056
"TG(13:0/20:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,75.160805,8.405709267
"TG(14:0/20:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,75.196075,8.980572969
"TG(15:0/22:4(7Z,10Z,13Z,16Z)/20:0)",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,75.3238,8.660506457
"TG(16:0/16:1(9Z)/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,75.52765,7.440286875
"TG(12:0/20:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,75.54285,8.405709267
"TG(17:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,75.78214,8.405709267
"TG(14:0/18:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,75.89079,8.434397727
"TG(14:0/15:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,75.93875,7.440286875
"TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,75.9827,7.440286875
"TG(12:0/14:0/18:4(6Z,9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,76.04146,7.440286875
"TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,76.04155,8.405709267
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TG(16:0/16:0/18:0)[iso3],CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,76.304985,7.431530952
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TG(14:0/15:0/15:0),CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,77.35289,7.431530952
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TG(4:0/15:0/16:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCC,81.779724,8.854842186
"TG(16:0/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC,81.797966,8.980572969
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TG(18:0/16:0/4:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC,81.81289,8.854842186
"TG(13:0/18:3(9Z,12Z,15Z)/20:2(11Z,14Z)) [iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC,81.83204,7.440286875
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TG(4:0/15:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCC,81.90749,8.854842186
"TG(14:0/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC,81.90917,8.405709267
"TG(15:0/17:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\CC=CC/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,81.92547,6.64127022
TG(4:0/18:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCCCC,81.94478,8.854842186
TG(16:0/16:0/16:0)[iso],CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,81.95917,7.431530952
"TG(13:0/17:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,81.96327,8.405709267
"TG(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,81.97771,8.980572969
"TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,81.99364,8.434397727
"TG(14:0/17:0/22:4(7Z,10Z,13Z,16Z))[iso6]",CCCCC/C=C\CC=CC/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,81.99762,8.405709267
"TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,82.10887,8.405709267
"TG(17:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC/C=C\CCCCC,82.13195,8.980572969
"TG(15:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC/C=C\CCCCC,82.14749,8.405709267
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TG(16:0/16:0/6:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCCCC,82.230576,8.854842186
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"TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCC,82.27308,8.980572969
"TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC,82.30131,8.405709267
"TG(18:3(9Z,12Z,15Z)/18:1(11Z)/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC,82.3349,8.980572969
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TG(18:0/18:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,82.526344,8.424472064
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TG(16:0/10:0/4:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCC,82.59715,6.393980235
TG(16:0/12:0/4:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCC,82.60242,8.630773425
TG(18:0/16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,82.61001,8.395817876
TG(4:0/8:0/16:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCC,82.61869,5.478649959
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"TG(18:1(9Z)/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))[iso6]",CCCCCC=CC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,82.786736,9.425200522
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TG(18:0/16:0/6:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCCCC,82.90658,8.854842186
TG(15:0/16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,82.94867,7.431530952
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TG(16:0/14:0/4:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC,83.18891,8.854842186
TG(16:0/10:0/6:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCC,83.19049,8.630773425
TG(6:0/18:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCCCCCC,83.26167,8.854842186
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TG(4:0/10:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCC,83.46295,5.478649959
TG(16:0/12:0/6:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCC,83.496346,8.854842186
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TG(16:0/16:0/10:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,83.62773,8.854842186
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TG(4:0/12:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCC,83.755165,6.393980235
TG(4:0/16:0/17:0),CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC,83.80237,8.854842186
TG(15:0/14:1(9Z)/15:0),CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC,83.829926,7.431530952
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TG(16:0/16:0/12:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,83.85638,7.431530952
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TG(18:0/14:0/4:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC,83.88528,8.854842186
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TG(16:0/18:1(9Z)/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,83.986404,8.395817876
"TG(15:0/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CC/C=C\CC=CCC=CC/C=C\C/C=C\CC=CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,84.011925,8.980572969
"TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC,84.05278,9.425200522
TG(16:0/14:1(9Z)/18:0),CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,84.07034,7.431530952
TG(16:0/14:0/16:0)[iso3],CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,84.07126,7.431530952
"TG(14:1(9Z)/18:2(9Z,12Z)/14:1(9Z))",CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,84.21252,7.440286875
TG(16:0/14:0/6:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC,84.22148,8.854842186
TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,84.227455,7.528623194
TG(14:1(9Z)/16:1(9Z)/14:1(9Z)),CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCC,84.23084,6.64127022
TG(20:1(11Z)/20:1(11Z)/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,84.2765,7.399930805
TG(14:0/16:0/16:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,84.33548,7.431530952
TG(14:0/16:1(9Z)/14:0),CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC,84.34777,7.431530952
TG(18:1(9Z)/14:0/18:1(9Z))[iso3],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC,84.353226,7.431530952
"DG(16:0/18:3(9Z,12Z,15Z)/0:0)[iso2]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC,84.35578,7.84521997
"DG(18:0/18:3(9Z,12Z,15Z)/0:0)[iso2]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC,84.36517,7.84521997
TG(18:1(9Z)/16:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,84.37935,8.395817876
TG(14:0/16:1(9Z)/18:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC,84.38876,7.431530952
"TG(15:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC,84.42756,8.405709267
"TG(13:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC,84.48849,7.440286875
"TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,84.494514,8.434397727
"TG(24:1(15Z)/15:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC,84.52,8.660506457
TG(6:0/16:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCCCC,84.531166,8.854842186
TG(20:1(11Z)/15:0/20:1(11Z)),CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC,84.5509,8.424472064
TG(16:0/15:0/16:1(9Z)),CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,84.55362,7.431530952
TG(16:0/16:0/8:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,84.561264,8.854842186
TG(16:1(9Z)/16:1(9Z)/16:1(9Z))[iso],CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,84.5957,6.64127022
TG(16:0/18:0/18:1(9Z))[iso6],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,84.601295,8.395817876
"TG(14:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC,84.6054,8.405709267
TG(14:0/14:0/4:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC,84.61421,8.630773425
TG(18:0/16:0/18:1(9Z)),CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,84.62536,8.395817876
"TG(12:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC,84.66068,7.440286875
TG(14:0/17:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,84.70557,7.431530952
"TG(14:0/16:0/18:2(9Z,12Z))",CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,84.95569,7.431530952
TG(18:1(11Z)/14:0/18:1(11Z))[iso3],CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC,84.973885,7.431530952
"TG(14:0/20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))[iso3]",CCCCCC=CC/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC,84.995186,8.980572969
TG(18:1(11Z)/16:0/18:1(11Z))[iso3],CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC,85.00258,8.395817876
"TG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/19:0) [iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCC,85.0393,7.440286875
"TG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/21:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,85.05891,8.405709267
"TG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/22:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,85.06546,8.980572969
"TG(16:0/20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))[iso3]",CCCCCC=CC/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC,85.06867,9.425200522
"TG(15:0/20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))[iso3]",CCCCCC=CC/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC,85.06912,8.980572969
"TG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,85.08638,8.405709267
beta-Calendic acid,CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O,85.11162,31.22401536
"TG(24:1(15Z)/15:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC,85.11331,8.660506457
"TG(18:0/18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))[iso6]",CCCCCC=CC/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC,85.11627,9.425200522
"9Z,15Z-octadecadienoic acid",CC/C=C\CCCC/C=C\CCCCCCCC(=O)O,85.152794,30.35403788
TG(18:0/14:0/18:0)[iso3],CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,85.15594,7.431530952
TG(10:0/10:0/10:0)[iso],CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,85.19908,6.393980235
TG(14:0/16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,85.20555,7.431530952
"TG(14:1(9Z)/14:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC,85.22972,7.440286875
TG(6:0/10:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCC,85.2312,6.393980235
Jacaric acid,CCCCC/C=C\C=C\C=C/CCCCCCC(=O)O,85.25033,31.22401536
Calendic acid,CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O,85.26431,31.22401536
TG(6:0/12:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCC,85.27633,8.630773425
TG(18:0/14:0/6:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC,85.28429,8.854842186
"TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC,85.284424,7.440286875
TG(14:0/18:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,85.29975,7.431530952
TG(4:0/14:0/15:0),CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC,85.322395,8.630773425
"TG(17:0/18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC,85.32538,8.980572969
TG(8:0/16:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,85.3316,8.854842186
TG(6:0/8:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCC,85.398895,5.478649959
"TG(15:0/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,85.41231,8.980572969
"trans-11,cis-15-Octadecadienoic acid",CC/C=C\CC/C=C/CCCCCCCCCC(=O)O,85.463646,33.21295679
"TG(15:0/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC/C=C\CCCCC,85.47009,8.980572969
"TG(14:1(9Z)/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCCC,85.49173,8.980572969
C20:1 c5,CCCCCCCCCCCCCC/C=C\CCCC(=O)O,85.67814,24.46686625
TG(14:0/14:0/6:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCCCCC,85.69989,8.854842186
TG(16:0/18:0/4:0),CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCC,85.707306,8.854842186
trans-15-Octadecenoic acid,CC/C=C/CCCCCCCCCCCCCC(=O)O,85.718636,32.10213482
"7Z,14Z-eicosadienoic acid",CCCCC/C=C\CCCCC/C=C\CCCCCC(=O)O,85.81405,25.83979368
TG(16:0/14:0/10:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,85.915184,8.854842186
"TG(13:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,85.98793,8.405709267
"TG(14:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,86.02509,8.434397727
trans-16-Octadecenoic acid,C/C=C/CCCCCCCCCCCCCCC(=O)O,86.13808,32.10213482
TG(14:0/16:0/4:0),CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCC,86.14568,8.854842186
"TG(12:0/20:0/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,86.150635,8.405709267
TG(8:0/14:0/16:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,86.203094,8.854842186
trans-13-Octadecenoic acid,CCCC/C=C/CCCCCCCCCCCC(=O)O,86.26779,32.10213482
13Z-Octadecenoic acid,CCCC/C=C\CCCCCCCCCCCC(=O)O,86.290245,32.10213482
"5Z,13Z-Docosadienoic acid",CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)O,86.35147,16.61011577
"TG(14:0/18:3(9Z,12Z,15Z)/14:1(9Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC,86.361565,7.440286875
"11E, 13E-Octadecadienoic acid",CCCC/C=C/C=C/CCCCCCCCCC(=O)O,86.38351,33.21295679
TG(16:0/14:0/14:0),CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,86.42231,7.431530952
TG(10:0/16:0/6:0),CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCCCCCC,86.42647,8.630773425
Lycopodic acid,CCCC/C=C/CCCCCCCCCC(=O)O,86.499695,30.9610188
"TG(14:0/14:0/20:4(5Z,8Z,11Z,14Z))",CCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,86.53478,7.440286875
Linoleic acid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,86.551956,33.21295679
"TG(15:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCCC=CCC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,86.57791,8.980572969
Eicosadienoic acid,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,86.58884,27.70136595
11Z-hexadecenoic acid,CCCC/C=C\CCCCCCCCCC(=O)O,86.593895,30.9610188
"TG(13:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6]",CCCCCC=CCC=CC/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC,86.59514,8.405709267
Linoelaidic acid,CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,86.62662,33.21295679
"TG(16:0/18:3(9Z,12Z,15Z)/14:1(9Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC,86.66295,7.440286875
TG(4:0/17:0/15:0),CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCC,86.721344,8.854842186
TG(8:0/12:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC,86.74746,8.854842186
"TG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CCC=CC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCC,86.75652,8.980572969
TG(14:0/16:0/6:0),CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCCCCCCCCCC,86.766716,8.854842186
Myristoleic acid,CCCC/C=C\CCCCCCCC(=O)O,86.77061,34.02625024
TG(14:0/16:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,86.77627,7.431530952
TG(14:0/14:0/18:0),CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,86.79487,7.431530952
"TG(14:1(9Z)/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCC,86.79523,7.440286875
"TG(16:1(9Z)/14:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC,86.84028,7.440286875
9E-tetradecenoic acid,CCCC/C=C/CCCCCCCC(=O)O,86.84307,34.02625024
TG(10:0/14:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,86.85432,8.854842186
"TG(14:1(9Z)/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,86.94469,8.405709267
"TG(16:1(9Z)/14:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC,87.009094,7.440286875
"TG(24:0/15:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,87.043526,7.730449736
"TG(14:1(9Z)/18:3(9Z,12Z,15Z)/22:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,87.07681,8.434397727
"TG(14:1(9Z)/18:3(9Z,12Z,15Z)/21:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,87.1019,8.405709267
3-Decenoic acid,CCCCCC/C=C\CC(=O)O,87.236534,34.22114551
"TG(15:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,87.27964,8.405709267
"TG(15:0/18:3(9Z,12Z,15Z)/24:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,87.28172,7.730449736
"TG(14:0/18:3(6Z,9Z,12Z)/16:1(9Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC,87.30565,7.440286875
"TG(15:0/18:3(9Z,12Z,15Z)/22:0)",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,87.31337,7.528623194
TG(10:0/16:0/14:0),CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,87.367676,8.854842186
TG(14:0/14:0/14:0),CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,87.39259,8.854842186
TG(15:0/14:0/15:0),CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,87.42025,7.431530952
"TG(14:0/18:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,87.42422,6.64127022
"DG(16:1(9Z)/18:2(9Z,12Z)/0:0)[iso2]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC,87.42953,7.84521997
10Z-Pentadecenoic acid,CCCC/C=C\CCCCCCCCC(=O)O,87.43672,34.81629491
"DG(18:1(9Z)/18:2(9Z,12Z)/0:0)[iso2]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC,87.43674,7.84521997
"TG(14:0/16:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,87.43776,6.64127022
"10E, 12E-Octadecadienoic acid",CCCCC/C=C/C=C/CCCCCCCCC(=O)O,87.50336,33.21295679
"DG(16:1(9Z)/20:2(11Z,14Z)/0:0)[iso2]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC,87.51886,7.84521997
TG(12:0/14:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,87.54462,7.431530952
"TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CCC=CC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,87.5994,8.980572969
TG(14:0/16:0/14:0),CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC,87.649414,7.431530952
"TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6]",CCC=CCC=CC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,87.65809,9.425200522
TG(14:0/14:0/20:0),CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,87.672554,7.431530952
cis-12-Octadecenoic acid,CCCCC/C=C\CCCCCCCCCCC(=O)O,87.69302,32.10213482
"TG(14:0/18:3(9Z,12Z,15Z)/16:1(9Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC,87.705956,7.440286875
trans-14-Octadecenoic acid,CCC/C=C/CCCCCCCCCCCCC(=O)O,87.71112,32.10213482
"TG(15:0/16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [iso6]",CCC=CCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,87.78471,7.440286875
trans-4-Octadecenoic acid,CCCCCCCCCCCCC/C=C/CCC(=O)O,87.81394,32.10213482
Bovinic acid,CCCCCC/C=C/C=C\CCCCCCCC(=O)O,87.82955,33.21295679
5-Dodecenoic acid,CCCCCC/C=C/CCCC(=O)O,87.84913,43.02332699
trans-12-Octadecenoic acid,CCCCC/C=C/CCCCCCCCCCC(=O)O,87.86337,32.10213482
"TG(16:1(9Z)/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,87.868614,8.405709267
"12E, 14E-Octadecadienoic acid",CCC/C=C/C=C/CCCCCCCCCCC(=O)O,87.91001,33.21295679
"TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,87.925514,8.434397727
"TG(18:0/18:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,87.94744,7.528623194
3E-tetradecenoic acid,CCCCCCCCCC/C=C/CC(=O)O,87.96851,33.27298462
"TG(12:0/22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",CCC=CCC=CC/C=C\C/C=C\CC=CC/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,87.97167,9.425200522
"TG(15:0/18:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,87.99423,6.64127022
"TG(13:0/17:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,88.031815,6.64127022
trans-5-Octadecenoic acid,CCCCCCCCCCCC/C=C/CCCC(=O)O,88.06483,32.10213482
"7E, 9E-Octadecadienoic acid",CCCCCCCC/C=C/C=C/CCCCCC(=O)O,88.08035,33.21295679
"TG(15:0/15:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,88.1654,6.64127022
"TG(13:0/19:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,88.17189,7.503015548
5Z-hexadecenoic acid,CCCCCCCCCC/C=C\CCCC(=O)O,88.18565,30.9610188
"TG(13:0/20:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,88.261986,7.503015548
"TG(13:0/18:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,88.33627,6.64127022
"TG(13:0/17:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,88.39466,6.64127022
"TG(16:0/18:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,88.47344,7.503015548
7Z-tetradecenoic acid,CCCCCC/C=C\CCCCCC(=O)O,88.494255,35.51417887
"TG(15:0/17:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,88.53157,6.64127022
"TG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CCC=CC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,88.5638,8.405709267
"TG(16:1(9Z)/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6]",CCC=CCC=CC/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,88.57442,8.980572969
5-Tetradecenoic acid,CCCCCCCC/C=C\CCCC(=O)O,88.57528,34.02625024
"8E, 10E-Octadecadienoic acid",CCCCCCC/C=C/C=C/CCCCCCC(=O)O,88.71033,33.21295679
"TG(16:0/16:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,88.78488,6.64127022
"TG(15:0/19:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,88.83005,7.528623194
"TG(15:0/15:0/20:3(8Z,11Z,14Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,88.96697,6.64127022
trans-7-Octadecenoic acid,CCCCCCCCCC/C=C/CCCCCC(=O)O,89.01385,32.10213482
cis-11-Octadecenoic acid,CCCCCC/C=C\CCCCCCCCCC(=O)O,89.04192,32.10213482
Vaccenic acid,CCCCCC/C=C/CCCCCCCCCC(=O)O,89.05086,32.10213482
"TG(14:0/19:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,89.117966,7.503015548
Gadoleic acid,CCCCCCCCCC/C=C\CCCCCCCC(=O)O,89.153656,24.46686625
"TG(15:0/18:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,89.16024,7.503015548
"TG(16:0/17:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,89.18351,6.64127022
"TG(15:0/17:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,89.19688,7.503015548
"TG(12:0/16:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,89.20802,6.64127022
"TG(12:0/19:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,89.208755,6.64127022
"TG(14:0/20:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,89.21595,7.528623194
Erucic acid,CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O,89.218544,16.17607921
"TG(17:0/18:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,89.22081,7.503015548
"TG(12:0/20:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,89.23662,7.503015548
"TG(12:0/18:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,89.23739,6.64127022
"TG(14:0/18:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,89.26022,7.503015548
"TG(15:0/16:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,89.26791,6.64127022
Palmitoleic acid,CCCCCC/C=C\CCCCCCCC(=O)O,89.282814,28.88039649
"TG(14:0/16:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,89.3309,6.64127022
"TG(14:0/17:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,89.33298,6.64127022
Eicosenoic acid,CCCCCCCC/C=C\CCCCCCCCCC(=O)O,89.343834,24.46686625
"TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,89.38557,8.434397727
"TG(15:0/18:3(6Z,9Z,12Z)/24:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,89.428406,7.730449736
Palmitelaidic acid,CCCCCC/C=C/CCCCCCCC(=O)O,89.448494,28.88039649
"TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,89.46285,8.405709267
"TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,89.47328,7.440286875
Oleic acid,CCCCCCCC/C=C\CCCCCCCC(=O)O,89.503296,32.10213482
9E-Octadecenoic acid,CCCCCCCC/C=C/CCCCCCCC(=O)O,89.55638,32.10213482
"TG(16:0/18:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,89.56233,7.528623194
"TG(15:0/18:3(6Z,9Z,12Z)/22:0)",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,89.58064,7.528623194
"TG(16:0/16:0/20:3(8Z,11Z,14Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,89.65647,7.503015548
"TG(16:1(9Z)/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,89.660416,8.434397727
"TG(17:0/17:0/18:3(9Z,12Z,15Z))[iso3]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,89.67799,7.503015548
"TG(16:1(9Z)/16:1(9Z)/20:2(11Z,14Z))[iso3]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,89.711754,8.405709267
"TG(16:0/17:0/20:3(8Z,11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,89.73134,7.503015548
10Z-Heptadecenoic acid,CCCCCC/C=C\CCCCCCCCC(=O)O,89.743164,32.10213482
"TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC,89.780685,8.434397727
"TG(17:0/18:3(6Z,9Z,12Z)/19:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,89.823975,7.528623194
"TG(16:0/18:3(6Z,9Z,12Z)/20:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,89.84237,7.528623194
trans-6-Octadecenoic acid,CCCCCCCCCCC/C=C/CCCCC(=O)O,89.848915,32.10213482
"TG(13:0/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,89.86369,7.440286875
"TG(13:0/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,89.86947,7.440286875
"TG(13:0/18:4(6Z,9Z,12Z,15Z)/22:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,89.888245,8.405709267
"TG(16:0/18:3(6Z,9Z,12Z)/19:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,89.889885,7.503015548
"TG(13:0/18:4(6Z,9Z,12Z,15Z)/21:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,89.89074,8.405709267
"TG(14:0/18:3(6Z,9Z,12Z)/22:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,90.00272,7.528623194
"TG(14:0/18:3(6Z,9Z,12Z)/20:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,90.00865,7.503015548
10E-heptadecenoic acid,CCCCCC/C=C/CCCCCCCCC(=O)O,90.04158,32.10213482
"TG(15:0/18:3(6Z,9Z,12Z)/20:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,90.11539,7.503015548
"TG(15:0/18:3(6Z,9Z,12Z)/19:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,90.152374,7.503015548
"TG(14:0/18:3(6Z,9Z,12Z)/19:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,90.17902,6.64127022
"TG(14:0/18:3(6Z,9Z,12Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,90.19883,7.503015548
Civetic acid,CCCCCCCC/C=C\CCCCCCC(=O)O,90.20334,32.10213482
"TG(17:0/17:0/20:3(8Z,11Z,14Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,90.266846,7.528623194
"TG(15:0/18:3(6Z,9Z,12Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,90.27788,7.528623194
"TG(15:0/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,90.29495,8.405709267
"TG(15:0/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,90.31815,8.405709267
"TG(12:0/18:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,90.31977,6.64127022
"TG(15:0/18:4(6Z,9Z,12Z,15Z)/21:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,90.376625,8.434397727
"TG(12:0/18:3(6Z,9Z,12Z)/20:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,90.379326,6.64127022
"TG(14:0/16:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,90.39645,6.64127022
8E-heptadecenoic acid,CCCCCCCC/C=C/CCCCCCC(=O)O,90.400986,32.10213482
"TG(12:0/18:3(6Z,9Z,12Z)/22:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,90.41338,7.503015548
"TG(14:0/18:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,90.42159,6.64127022
"TG(12:0/18:3(6Z,9Z,12Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,90.50093,6.64127022
(Z)-9-Heptadecenoic acid,CCCCCCC/C=C/CCCCCCCC(=O)O,90.57824,32.10213482
"TG(16:0/14:0/18:4(6Z,9Z,12Z,15Z))",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,90.62721,7.440286875
"TG(17:0/18:4(6Z,9Z,12Z,15Z)/19:0)[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,90.70052,8.434397727
"TG(12:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,90.79018,6.64127022
trans-10 Octadecenoic acid,CCCCCCC/C=C/CCCCCCCCC(=O)O,90.84197,32.10213482
"TG(15:0/18:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,90.85853,6.64127022
"TG(15:0/18:4(6Z,9Z,12Z,15Z)/24:0)",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,90.943085,8.660506457
trans-8-Octadecenoic acid,CCCCCCCCC/C=C/CCCCCCC(=O)O,90.95626,32.10213482
"TG(15:0/15:0/18:3(6Z,9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,90.95993,6.64127022
"TG(15:0/24:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,90.979965,7.730449736
"TG(17:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,90.99066,7.503015548
"TG(12:0/20:3(8Z,11Z,14Z)/22:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,90.992096,7.528623194
"TG(16:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,90.99772,7.503015548
"TG(15:0/22:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,91.01214,7.528623194
"TG(12:0/20:3(8Z,11Z,14Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,91.03581,7.503015548
"TG(13:0/18:3(6Z,9Z,12Z)/20:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,91.055565,6.64127022
"TG(18:0/18:0/18:3(6Z,9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,91.063644,7.528623194
"TG(16:0/18:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,91.089554,7.503015548
"TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,91.10728,6.64127022
"TG(13:0/18:3(6Z,9Z,12Z)/19:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,91.133255,6.64127022
"TG(14:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.137596,6.64127022
"TG(15:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.16117,6.64127022
"TG(13:0/18:3(6Z,9Z,12Z)/22:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,91.169655,7.503015548
"TG(22:0/15:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,91.20894,7.528623194
"TG(17:0/18:0/18:3(6Z,9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,91.23112,7.503015548
"TG(13:0/18:3(6Z,9Z,12Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,91.244446,7.503015548
"TG(15:0/17:0/18:4(6Z,9Z,12Z,15Z))[iso6]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,91.24965,7.440286875
"TG(18:0/18:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.28162,7.528623194
"TG(16:0/16:0/18:4(6Z,9Z,12Z,15Z))[iso3]",CCC=CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,91.29139,7.440286875
"TG(17:0/17:0/18:3(6Z,9Z,12Z))[iso3]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,91.37565,7.503015548
"TG(24:0/15:0/18:3(6Z,9Z,12Z))",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,91.49177,7.730449736
"TG(15:0/22:1(13Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,91.604836,7.528623194
"TG(15:0/24:1(15Z)/18:2(9Z,12Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC,91.62077,7.730449736
"TG(14:0/16:1(9Z)/18:2(9Z,12Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,91.62462,6.64127022
"TG(13:0/20:3(8Z,11Z,14Z)/21:0)[iso6]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,91.6281,7.528623194
"TG(15:0/18:2(9Z,12Z)/24:1(15Z))",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC,91.65106,7.730449736
"TG(13:0/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.6705,6.64127022
"TG(15:0/24:0/20:4(5Z,8Z,11Z,14Z))",CCCCCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,91.72292,8.290223032
"TG(15:0/22:0/20:4(5Z,8Z,11Z,14Z))",CCCCCC=CC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,91.747925,8.660506457
"TG(16:0/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.753204,7.528623194
"TG(15:0/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.807274,7.503015548
"TG(12:0/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,91.990105,6.64127022
"TG(14:0/18:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,92.00931,7.503015548
"TG(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,92.06069,6.64127022
"TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,92.17389,7.503015548
"TG(15:0/16:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,92.28731,6.64127022
"TG(14:0/16:1(9Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,92.344505,6.64127022
"TG(13:0/20:1(11Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,92.404526,7.503015548
"TG(14:0/20:1(11Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,92.50211,7.528623194
"TG(12:0/20:1(11Z)/20:2(11Z,14Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC,92.62872,7.503015548
"TG(15:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6]",CCCCCC=CC/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC,92.726524,7.440286875
"TG(12:0/18:0/18:3(9Z,12Z,15Z))[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,92.741974,6.64127022
"TG(12:0/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,92.81735,6.64127022
"TG(12:0/18:3(9Z,12Z,15Z)/21:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,93.08936,6.64127022
"TG(12:0/18:3(9Z,12Z,15Z)/22:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,93.1468,7.503015548
"TG(14:0/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,93.30835,7.503015548
"TG(15:0/24:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,93.313965,7.730449736
"TG(15:0/22:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,93.327156,7.528623194
"TG(14:0/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,93.367905,6.64127022
"TG(22:0/15:0/18:3(9Z,12Z,15Z))",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,93.4158,7.528623194
"TG(14:0/18:3(9Z,12Z,15Z)/22:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,93.571846,7.528623194
"TG(14:0/18:3(9Z,12Z,15Z)/21:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,93.573906,7.503015548
"TG(15:0/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,93.58144,7.503015548
"TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,93.594734,7.528623194
"TG(15:0/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,93.69078,7.503015548
"TG(16:0/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,93.75741,7.503015548
"TG(14:0/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC,93.900475,7.503015548
"TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,93.91116,7.528623194
"TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC,93.91823,7.503015548
"TG(13:0/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC,93.92588,6.64127022
"TG(15:0/18:3(9Z,12Z,15Z)/21:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,93.92779,7.528623194
"TG(12:0/18:2(9Z,12Z)/20:1(11Z))[iso6]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC,93.944725,6.64127022
"TG(17:0/18:3(9Z,12Z,15Z)/19:0)[iso6]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,94.00947,7.528623194
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