internalStandards returns a table with metabolite standards available
in commercial internal standard mixes. The returned data frame contains
the following columns:
"name": the name of the standard"formula_salt": chemical formula of the salt that was used to produce the standard mix"formula_metabolite": chemical formula of the metabolite in free form"smiles_salt": SMILES of the salt that was used to produced the standard mix"smiles_metabolite": SMILES of the metabolite in free form"mol_weight_salt": molecular (average) weight of the salt (can be used for calculation of molar concentration, etc.)"exact_mass_metabolite": exact mass of free metabolites"conc": concentration of the metabolite in ug/mL (of salt form)"mix": name of internal standard mix
Arguments
- mix
character(1)Name of the internal standard mix that shall be returned. One ofinternalStandardMixNames().
See also
internalStandardMixNames() for provided internal standard mixes.
Examples
internalStandards(mix = "QReSS")
#> name
#> 1 L-Alanine (13C3, 99%; 15N, 99%)
#> 2 1,4-Butanediamine (putrescine)·2HCl (13C4, 99%)
#> 3 Creatinine (N-methyl-D3, 98%)
#> 4 Ethanolamine·HCl (1,1,2,2-D4, 98%)
#> 5 Guanosine·2H2O (15N5, 96-98%)
#> 6 Hypoxanthine (13C5, 99%)
#> 7 L-Leucine (13C6, 99%)
#> 8 L-Phenylalanine (ring-13C6, 99%)
#> 9 Thymine (1,3-15N2, 98%)
#> 10 L-Tryptophan (13C11, 99%)
#> 11 L-Tyrosine (ring-13C6, 99%)
#> 12 Vitamin B3 (nicotinamide) (13C6, 99%)
#> 13 Citric acid (1,5,6-carboxyl-13C3, 99%)
#> 14 Fumaric acid (13C4, 99%)
#> 15 Indole-3-acetic acid (phenyl-13C6, 99%)
#> 16 α-Ketoglutaric acid, disodium salt (1,2,3,4-13C4, 99%) CP 97%
#> 17 Sodium palmitate (U-13C16, 98%)
#> 18 Sodium pyruvate (13C3, 99%)
#> formula_salt formula_metabolite
#> 1 [13C]3H7NO2 [13C]3H7NO2
#> 2 [13C]4H14Cl2N2 [13C]4H12N2
#> 3 C4H4D3N3O C4H4D3N3O
#> 4 C2H8ClNO C2H7NO
#> 5 C10H17[15N]5O7 C10H13[15N]5O5
#> 6 [13C]5H4N4O [13C]5H4N4O
#> 7 [13C]6H13NO2 [13C]6H13NO2
#> 8 C3[13C]6H11NO2 C3[13C]6H11NO2
#> 9 C5H6[15N]2O2 C5H6[15N]2O2
#> 10 [13C]11H12N2O2 [13C]11H12N2O2
#> 11 C3[13C]6H11NO3 C3[13C]6H11NO3
#> 12 [13C]6H5NO2 [13C]6H5NO2
#> 13 C3[13C]3H8O7 C3[13C]3H8O7
#> 14 [13C]4H4O4 [13C]4H4O4
#> 15 C4[13C]6H9NO2 C4[13C]6H9NO2
#> 16 C[13C]4H4Na2O5 C[13C]4H6O5
#> 17 [13C]16H31NaO2 [13C]16H32O2
#> 18 [13C]3H3NaO3 [13C]3H4O3
#> smiles_salt
#> 1 [13CH3][13C@H](N)[13C](O)=O
#> 2 [Cl-].[Cl-].[NH3+][13CH2][13CH2][13CH2][13CH2][NH3+]
#> 3 [2H]C([2H])([2H])N1CC(=O)N=C1N
#> 4 [Cl-].[H]C([H])([NH3+])C([H])([H])O
#> 5 O.O.[15NH2]C1=[15N]C2=C([15N]=C[15N]2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)[15NH]1
#> 6 O=[13C]1N=[13CH]N[13C]2=[13C]1N[13CH]=N2
#> 7 [13CH3][13CH]([13CH3])[13CH2][13C@H](N)[13C](O)=O
#> 8 N[C@@H](C[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1)C(O)=O
#> 9 CC1=C[15NH]C(=O)[15NH]C1=O
#> 10 N[13C@@H]([13CH2][13C]1=[13CH]N[13C]2=[13C]1[13CH]=[13CH][13CH]=[13CH]2)[13C](O)=O
#> 11 N[C@@H](C[13C]1=[13CH][13CH]=[13C](O)[13CH]=[13CH]1)C(O)=O
#> 12 O[13C](=O)[13C]1=[13CH][13CH]=[13CH]N=[13CH]1
#> 13 O[13C](=O)CC(O)(C[13C](O)=O)[13C](O)=O
#> 14 O[13C](=O)\\[13CH]=[13CH]\\[13C](O)=O
#> 15 OC(=O)CC1=CN[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]12
#> 16 [Na+].[Na+].[O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O
#> 17 [Na+].[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C]([O-])=O
#> 18 [Na+].[13CH3][13C](=O)[13C]([O-])=O
#> smiles_metabolite
#> 1 [13CH3][13C@H](N)[13C](O)=O
#> 2 N[13CH2][13CH2][13CH2][13CH2]N
#> 3 [2H]C([2H])([2H])N1CC(=O)N=C1N
#> 4 [H]C([H])(N)C([H])([H])O
#> 5 [15NH2]C1=[15N]C2=C([15N]=C[15N]2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)[15NH]1
#> 6 O=[13C]1N=[13CH]N[13C]2=[13C]1N[13CH]=N2
#> 7 [13CH3][13CH]([13CH3])[13CH2][13C@H](N)[13C](O)=O
#> 8 N[C@@H](C[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1)C(O)=O
#> 9 CC1=C[15NH]C(=O)[15NH]C1=O
#> 10 N[13C@@H]([13CH2][13C]1=[13CH]N[13C]2=[13C]1[13CH]=[13CH][13CH]=[13CH]2)[13C](O)=O
#> 11 N[C@@H](C[13C]1=[13CH][13CH]=[13C](O)[13CH]=[13CH]1)C(O)=O
#> 12 O[13C](=O)[13C]1=[13CH][13CH]=[13CH]N=[13CH]1
#> 13 O[13C](=O)CC(O)(C[13C](O)=O)[13C](O)=O
#> 14 O[13C](=O)\\[13CH]=[13CH]\\[13C](O)=O
#> 15 OC(=O)CC1=CN[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]12
#> 16 OC(=O)[13CH2][13CH2][13C](=O)[13C](O)=O
#> 17 [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](O)=O
#> 18 [13CH3][13C](=O)[13C](O)=O
#> mol_weight_salt exact_mass_metabolite conc mix
#> 1 92.071 92.05774 100 QReSS
#> 2 165.040 92.11347 10 QReSS
#> 3 116.138 116.07774 100 QReSS
#> 4 97.540 61.05276 10 QReSS
#> 5 324.240 288.07684 2 QReSS
#> 6 141.076 141.05528 10 QReSS
#> 7 137.129 137.11476 5 QReSS
#> 8 171.146 171.09911 100 QReSS
#> 9 128.101 128.03700 20 QReSS
#> 10 215.145 215.12678 100 QReSS
#> 11 187.145 187.09402 100 QReSS
#> 12 129.065 129.05216 5 QReSS
#> 13 195.100 195.03707 10 QReSS
#> 14 120.041 120.02438 100 QReSS
#> 15 181.141 181.08346 5 QReSS
#> 16 194.031 150.03494 100 QReSS
#> 17 294.289 272.29391 10 QReSS
#> 18 113.021 91.02611 100 QReSS
internalStandards(mix = "UltimateSplashOne")
#> name formula_salt formula_metabolite
#> 1 14:0-13:0-14:0 TG-d5 C44H79D5O6 C44H79D5O6
#> 2 14:0-15:1-14:0 TG-d5 C46H81D5O6 C46H81D5O6
#> 3 14:0-17:1-14:0 TG-d5 C48H85D5O6 C48H85D5O6
#> 4 16:0-15:1-16:0 TG-d5 C50H89D5O6 C50H89D5O6
#> 5 16:0-17:1-16:0 TG-d5 C52H93D5O6 C52H93D5O6
#> 6 16:0-19:2-16:0 TG-d5 C54H95D5O6 C54H95D5O6
#> 7 18:1-17:1-18:1 TG-d5 C56H97D5O6 C56H97D5O6
#> 8 18:1-19:2-18:1 TG-d5 C58H99D5O6 C58H99D5O6
#> 9 18:1-21:2-18:1 TG-d5 C60H103D5O6 C60H103D5O6
#> 10 14:1 cholesteryl-d7 ester C41H63D7O2 C41H63D7O2
#> 11 16:1 cholesteryl-d7 ester C43H67D7O2 C43H67D7O2
#> 12 18:1 cholesteryl-d7 ester C45H71D7O2 C45H71D7O2
#> 13 20:3 cholesteryl-d7 ester C47H71D7O2 C47H71D7O2
#> 14 22:4 cholesteryl-d7 ester C49H73D7O2 C49H73D7O2
#> 15 C16:1 Ceramide-d7 (d18:1-d7/16:1) C34H58D7NO3 C34H58D7NO3
#> 16 C18:1 Ceramide-d7 (d18:1-d7/18:1) C36H62D7NO3 C36H62D7NO3
#> 17 C20:1 Ceramide-d7 (d18:1-d7/20:1) C38H66D7NO3 C38H66D7NO3
#> 18 C22:1 Ceramide-d7 (d18:1-d7/22:1) C40H70D7NO3 C40H70D7NO3
#> 19 C24:1 Ceramide-d7 (d18:1-d7/24:1) C42H74D7NO3 C42H74D7NO3
#> 20 16:1 SM (d18:1/16:1)-d9 C39H68D9N2O6P C39H68D9N2O6P
#> 21 18:1 SM (d18:1/18:1)-d9 C41H72D9N2O6P C41H72D9N2O6P
#> 22 20:1 SM (d18:1/20:1)-d9 C43H76D9N2O6P C43H76D9N2O6P
#> 23 22:1 SM (d18:1/22:1)-d9 C45H80D9N2O6P C45H80D9N2O6P
#> 24 24:1 SM (d18:1/24:1)-d9 C47H84D9N2O6P C47H84D9N2O6P
#> 25 17:0-14:1 PC-d5 C39H71D5NO8P C39H71D5NO8P
#> 26 17:0-16:1 PC-d5 C41H75D5NO8P C41H75D5NO8P
#> 27 17:0-18:1 PC-d5 C43H79D5NO8P C43H79D5NO8P
#> 28 17:0-20:3 PC-d5 C45H79D5NO8P C45H79D5NO8P
#> 29 17:0-22:4 PC-d5 C47H81D5NO8P C47H81D5NO8P
#> 30 17:0-14:1 PE-d5 C36H65D5NO8P C36H65D5NO8P
#> 31 17:0-16:1 PE-d5 C38H69D5NO8P C38H69D5NO8P
#> 32 17:0-18:1 PE-d5 C40H73D5NO8P C40H73D5NO8P
#> 33 17:0-20:3 PE-d5 C42H73D5NO8P C42H73D5NO8P
#> 34 17:0-22:4 PE-d5 C44H75D5NO8P C44H75D5NO8P
#> 35 17:0-14:1 PG-d5 C37H65D5NaO10P C37H66D5O10P
#> 36 17:0-16:1 PG-d5 C39H69D5NaO10P C39H70D5O10P
#> 37 17:0-18:1 PG-d5 C41H73D5NaO10P C41H74D5O10P
#> 38 17:0-20:3 PG-d5 C43H73D5NaO10P C43H74D5O10P
#> 39 17:0-22:4 PG-d5 C45H75D5NaO10P C45H76D5O10P
#> 40 17:0-14:1 PS-d5 C37H64D5NNaO10P C37H65D5NO10P
#> 41 17:0-16:1 PS-d5 C39H68D5NNaO10P C39H69D5NO10P
#> 42 17:0-18:1 PS-d5 C41H72D5NNaO10P C41H73D5NO10P
#> 43 17:0-20:3 PS-d5 C43H72D5NNaO10P C43H73D5NO10P
#> 44 17:0-22:4 PS-d5 C45H74D5NNaO10P C45H75D5NO10P
#> 45 17:0-14:1 DG-d5 C34H59D5O5 C34H59D5O5
#> 46 17:0-16:1 DG-d5 C36H63D5O5 C36H63D5O5
#> 47 17:0-18:1 DG-d5 C38H67D5O5 C38H67D5O5
#> 48 17:0-20:3 DG-d5 C40H67D5O5 C40H67D5O5
#> 49 17:0-22:4 DG-d5 C42H69D5O5 C42H69D5O5
#> 50 17:0-14:1 PI-d5 C40H73D5NO13P C40H73D5NO13P
#> 51 17:0-16:1 PI-d5 C42H77D5NO13P C42H77D5NO13P
#> 52 17:0-18:1 PI-d5 C44H81D5NO13P C44H81D5NO13P
#> 53 17:0-20:3 PI-d5 C46H81D5NO13P C46H81D5NO13P
#> 54 17:0-22:4 PI-d5 C48H83D5NO13P C48H83D5NO13P
#> 55 15:0 Lyso PI-d5 C24H45D5NO12P C24H45D5NO12P
#> 56 17:0 Lyso PI-d5 C26H49D5NO12P C26H49D5NO12P
#> 57 19:0 Lyso PI-d5 C28H53D5NO12P C28H53D5NO12P
#> 58 15:0 Lyso PS-d5 C21H36D5NNaO9P C21H37D5NO9P
#> 59 17:0 Lyso PS-d5 C23H40D5NNaO9P C23H41D5NO9P
#> 60 19:0 Lyso PS-d5 C25H44D5NNaO9P C25H45D5NO9P
#> 61 15:0 Lyso PG-d5 C21H37D5NaO9P C21H38D5O9P
#> 62 17:0 Lyso PG-d5 C23H41D5NaO9P C23H42D5O9P
#> 63 19:0 Lyso PG-d5 C25H45D5NaO9P C25H46D5O9P
#> 64 15:0 Lyso PC-d5 C23H43D5NO7P C23H43D5NO7P
#> 65 17:0 Lyso PC-d5 C25H47D5NO7P C25H47D5NO7P
#> 66 19:0 Lyso PC-d5 C27H51D5NO7P C27H51D5NO7P
#> 67 15:0 Lyso PE-d5 C20H37D5NO7P C20H37D5NO7P
#> 68 17:0 Lyso PE-d5 C22H41D5NO7P C22H41D5NO7P
#> 69 19:0 Lyso PE-d5 C24H45D5NO7P C24H45D5NO7P
#> smiles_salt
#> 1 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 2 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 3 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 4 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 5 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 6 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 7 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 8 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 9 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 10 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCC
#> 11 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC
#> 12 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 13 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC
#> 14 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC
#> 15 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCC\\C=C/CCCCCC
#> 16 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 17 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCC\\C=C/CCCCCCCC
#> 18 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC
#> 19 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC
#> 20 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCC\\C=C/CCCCCC
#> 21 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 22 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCC\\C=C/CCCCCCCC
#> 23 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC
#> 24 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC
#> 25 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 26 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 27 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 28 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 29 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 30 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 31 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 32 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 33 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 34 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 35 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 36 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 37 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 38 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 39 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 40 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 41 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 42 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 43 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 44 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 45 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 46 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 47 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 48 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 49 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 50 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 51 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 52 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 53 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 54 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 55 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 56 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 57 [NH4+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 58 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)C([O-])=O
#> 59 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C([O-])=O
#> 60 [Na+].[H][C@]([NH3+])(COP([O-])(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCC)C([O-])=O
#> 61 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 62 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 63 [Na+].[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC(O)CO
#> 64 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 65 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 66 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 67 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 68 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> 69 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[NH3+]
#> smiles_metabolite
#> 1 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 2 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 3 [2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
#> 4 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 5 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 6 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC
#> 7 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 8 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 9 [2H]C([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])(OC(=O)CCCCCCCCCC\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 10 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCC
#> 11 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC
#> 12 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 13 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC
#> 14 [H][C@@](C)(CCCC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC
#> 15 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCC\\C=C/CCCCCC
#> 16 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 17 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCC\\C=C/CCCCCCCC
#> 18 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC
#> 19 [H][C@@](O)(\\C=C\\CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[C@]([H])(CO)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC
#> 20 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCC\\C=C/CCCCCC
#> 21 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCC\\C=C/CCCCCCCC
#> 22 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCC\\C=C/CCCCCCCC
#> 23 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC
#> 24 [H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC
#> 25 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 26 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 27 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 28 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 29 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 30 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP(O)(=O)OCCN
#> 31 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP(O)(=O)OCCN
#> 32 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP(O)(=O)OCCN
#> 33 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP(O)(=O)OCCN
#> 34 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP(O)(=O)OCCN
#> 35 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 36 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 37 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 38 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 39 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 40 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 41 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 42 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 43 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 44 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 45 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 46 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 47 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 48 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 49 [2H]C([2H])(O)[C@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC
#> 50 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCC)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 51 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCC)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 52 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 53 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 54 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 55 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 56 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 57 N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
#> 58 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)C(O)=O
#> 59 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
#> 60 [H][C@](N)(COP(O)(=O)OC([2H])([2H])[C@]([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCC)C(O)=O
#> 61 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 62 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 63 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCC(O)CO
#> 64 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 65 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 66 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C
#> 67 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCCN
#> 68 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCCN
#> 69 [2H]C([2H])(OC(=O)CCCCCCCCCCCCCCCCCC)[C@@]([2H])(O)C([2H])([2H])OP(O)(=O)OCCN
#> mol_weight_salt exact_mass_metabolite conc
#> 1 714.181 713.6582 25
#> 2 740.219 739.6738 50
#> 3 768.273 767.7051 75
#> 4 796.327 795.7364 100
#> 5 824.381 823.7677 125
#> 6 850.419 849.7834 100
#> 7 876.457 875.7990 75
#> 8 902.495 901.8147 50
#> 9 930.549 929.8460 25
#> 10 602.052 601.5815 25
#> 11 630.106 629.6128 50
#> 12 658.160 657.6441 75
#> 13 682.182 681.6441 50
#> 14 708.220 707.6598 25
#> 15 542.941 542.5404 75
#> 16 570.995 570.5717 50
#> 17 599.049 598.6030 25
#> 18 627.103 626.6343 50
#> 19 655.157 654.6656 75
#> 20 710.082 709.6084 75
#> 21 738.136 737.6397 50
#> 22 766.190 765.6710 25
#> 23 794.244 793.7023 50
#> 24 822.298 821.7336 75
#> 25 723.040 722.5622 50
#> 26 751.094 750.5935 100
#> 27 779.148 778.6248 150
#> 28 803.170 802.6248 100
#> 29 829.208 828.6405 50
#> 30 680.959 680.5153 25
#> 31 709.013 708.5466 50
#> 32 737.067 736.5779 75
#> 33 761.089 760.5779 50
#> 34 787.127 786.5935 25
#> 35 733.951 711.5099 25
#> 36 762.005 739.5412 50
#> 37 790.059 767.5725 75
#> 38 814.081 791.5725 50
#> 39 840.119 817.5881 25
#> 40 746.950 724.5051 25
#> 41 775.004 752.5364 50
#> 42 803.058 780.5677 75
#> 43 827.080 804.5677 50
#> 44 853.118 830.5834 25
#> 45 557.912 557.5068 25
#> 46 585.966 585.5381 50
#> 47 614.020 613.5694 75
#> 48 638.042 637.5694 50
#> 49 664.080 663.5850 25
#> 50 817.062 816.5525 25
#> 51 845.116 844.5838 50
#> 52 873.170 872.6151 75
#> 53 897.192 896.6151 50
#> 54 923.230 922.6307 25
#> 55 580.663 580.3384 25
#> 56 608.717 608.3697 50
#> 57 636.771 636.4010 25
#> 58 510.551 488.2911 25
#> 59 538.605 516.3224 50
#> 60 566.659 544.3537 25
#> 61 497.552 475.2959 25
#> 62 525.606 503.3272 50
#> 63 553.660 531.3585 25
#> 64 486.641 486.3482 25
#> 65 514.695 514.3795 50
#> 66 542.749 542.4108 25
#> 67 444.560 444.3013 25
#> 68 472.614 472.3326 50
#> 69 500.668 500.3639 25