Databases for metID

介绍

metID 中的数据库类为 databaseClass。你可以使用 metID 中的演示数据库来进行探索。

library(metid)
#> metid 1.2.34 (2024-09-25 20:39:25.601661)
#> 
#> Attaching package: 'metid'
#> The following object is masked _by_ 'package:massdataset':
#> 
#>     check_mass_dataset
#> The following object is masked _by_ 'package:masstools':
#> 
#>     remove_noise
#> The following object is masked from 'package:stats':
#> 
#>     filter
data("snyder_database_rplc0.0.3")
snyder_database_rplc0.0.3
#> -----------Base information------------
#> Version:0.0.2
#> Source:MS
#> Link:http://snyderlab.stanford.edu/
#> Creater:Xiaotao Shen(shenxt1990@163.com)
#> With RT information
#> -----------Spectral information------------
#> 14 items of metabolite information:
#> Lab.ID; Compound.name; mz; RT; CAS.ID; HMDB.ID; KEGG.ID; Formula; mz.pos; mz.neg (top10)
#> 917 metabolites in total.
#> 356 metabolites with spectra in positive mode.
#> 534 metabolites with spectra in negative mode.
#> Collision energy in positive mode (number:):
#> Total number:2
#> NCE25; NCE50
#> Collision energy in negative mode:
#> Total number:2
#> NCE25; NCE50
class(snyder_database_rplc0.0.3)
#> [1] "databaseClass"
#> attr(,"package")
#> [1] "metid"

它包含三个部分:

  1. spectra.info: 数据库中所有代谢物/化合物的信息。
Lab.ID Compound.name mz RT CAS.ID HMDB.ID KEGG.ID Formula mz.pos mz.neg Submitter Family Sub.pathway Note
RPLC_1 Pyrrole-3-carboxylic acid 111.032 42.00000 NA NA NA C5H5NO2 112.0393 110.02470 Mix_A Organic acids and derivatives NA NA
RPLC_2 3-Furoic acid 112.016 60.00000 NA NA NA C5H4O3 113.0233 111.00880 Mix_A Organic acids and derivatives NA NA
RPLC_3 3,4-Dehydro-DL-proline 113.0477 30.00000 NA NA NA C5H7NO2 114.0550 112.04040 Mix_A Amino acids and conjugates NA NA
RPLC_4 1-Methylhydantoin 114.0429 30.00000 NA NA NA C4H6N2O2 115.0502 113.03560 Mix_A Miscellaneous NA NA
RPLC_5 5-Methylcytosine hydrochloride 125.0589 30.00000 NA NA NA C5H7N3O 126.0662 124.05160 Mix_A Nucleosides and conjugates NA NA
RPLC_6 5-Aminoimidazole-4-carboxamide hydrochloride 126.0542 30.00000 NA NA NA C4H6N4O 127.0614 125.04690 Mix_A Imidazoles and derivatives NA NA
RPLC_7 2-Pyrrolidinone-5-carboxylic acid 129.0426 33.00000 NA NA NA C5H7NO3 130.0499 128.03530 Mix_A Organic acids and derivatives NA NA
RPLC_8 Nicotinamide-N-Oxide 138.0429 33.00000 NA NA NA C6H6N2O2 139.0502 137.03560 Mix_A Pyridines and derivatives NA NA
RPLC_9 2-(4-Hydroxyphenyl)ethanol (Tyrosol) 138.0681 95.40000 NA NA NA C8H10O2 139.0754 137.06080 Mix_A Alcohols and polyols NA NA
RPLC_10 5-(Hydroxymethyl)uracil 142.0378 73.20000 NA NA NA C5H6N2O3 143.0451 141.03060 Mix_A Nucleosides and conjugates NA NA
RPLC_11 7-Methyladenine 149.0701 48.00000 NA NA NA C6H7N5 150.0774 148.06290 Mix_A Nucleosides and conjugates NA NA
RPLC_12 1-Methylhypoxanthine 150.0542 73.20000 NA NA NA C6H6N4O 151.0614 149.04690 Mix_A Nucleosides and conjugates NA NA
RPLC_13 4,6-Diamino-5-(formylamino)pyrimidine (FAPy-Adenine) 153.0651 33.00000 NA NA NA C5H7N5O 154.0723 152.05780 Mix_A Nucleosides and conjugates NA NA
RPLC_14 4-Deoxypyridoxine 153.079 33.00000 NA NA NA C8H11NO2 154.0863 152.07170 Mix_A Pyridines and derivatives NA NA
RPLC_15 2,3-Dihydroxybenzoic acid 154.0266 78.60000 NA NA NA C7H6O4 155.0339 153.01930 Mix_A Organic acids and derivatives NA NA
RPLC_16 5-Hydroxymethyl-6-methyluracil 156.0535 33.00000 NA NA NA C6H8N2O3 157.0608 155.04620 Mix_A Nucleosides and conjugates NA NA
RPLC_17 1-Methylguanine 165.0651 58.20000 NA NA NA C6H7N5O 166.0723 164.05780 Mix_A Nucleosides and conjugates NA NA
RPLC_18 7-Methylxanthine 166.0491 574.80000 NA NA NA C6H6N4O2 167.0564 165.04180 Mix_A Nucleosides and conjugates NA NA
RPLC_19 3-(2,5-dioxoimidazolidin-4-yl)propanoic acid (Hydantoin-5-propionic acid) 172.0484 33.00000 NA NA NA C6H8N2O4 173.0557 171.04110 Mix_A Organic acids and derivatives NA NA
RPLC_20 3-Indoleacetic acid 175.0633 217.20000 NA NA NA C10H9NO2 176.0706 174.05600 Mix_A Organic acids and derivatives NA NA
RPLC_21 (-)-Cotinine 176.095 170.40000 NA NA NA C10H12N2O 177.1022 175.08770 Mix_A Miscellaneous NA NA
RPLC_22 (+/-)-Salsolinol Hydrochloride 179.0946 33.00000 NA NA NA C10H13NO2 180.1019 178.08730 Mix_A Alcohols and polyols NA NA
RPLC_23 4-Pyridoxic acid 183.0532 54.60000 NA NA NA C8H9NO4 184.0604 182.04590 Mix_A Organic acids and derivatives NA NA
RPLC_24 3-Indoleacrylic acid 187.0633 321.60000 NA NA NA C11H9NO2 188.0706 186.05600 Mix_A Organic acids and derivatives NA NA
RPLC_25 5-Hydroxyindole-3-acetic acid 191.0582 111.60000 NA NA NA C10H9NO3 192.0655 190.05100 Mix_A Organic acids and derivatives NA NA
RPLC_26 3-Indolebutyric acid 203.0946 336.60000 NA NA NA C12H13NO2 204.1019 202.08730 Mix_A Organic acids and derivatives NA NA
RPLC_27 5-Acetylamino-6-amino-3-methyluracil Hydrate 216.0859 170.40000 NA NA NA C7H12N4O4 217.0931 215.07860 Mix_A Nucleosides and conjugates NA NA
RPLC_28 2'-Deoxycytidine 227.0906 33.00000 NA NA NA C9H13N3O4 228.0979 226.08330 Mix_A Nucleosides and conjugates NA NA
RPLC_29 2'-Deoxyuridine 228.0746 43.20000 NA NA NA C9H12N2O5 229.0819 227.06730 Mix_A Nucleosides and conjugates NA NA
RPLC_30 2'-Deoxyinosine 252.0859 66.00000 NA NA NA C10H12N4O4 253.0931 251.07860 Mix_A Nucleosides and conjugates NA NA
RPLC_31 5-Methylcytidine 257.1012 33.00000 NA NA NA C10H15N3O5 258.1085 256.09390 Mix_A Nucleosides and conjugates NA NA
RPLC_32 3-O-Methyluridine 258.0852 52.80000 NA NA NA C10H14N2O6 259.0925 257.07790 Mix_A Nucleosides and conjugates NA NA
RPLC_33 D-Fructose 6-phosphate trisodium salt hydrate 260.0297 33.00000 NA NA NA C6H13O9P 261.0370 259.02240 Mix_A Carbohydrates and conjugates NA NA
RPLC_34 8-Hydroxy-2'-deoxyguanosine 283.0917 111.60000 NA NA NA C10H13N5O5 284.0990 282.08440 Mix_A Nucleosides and conjugates NA NA
RPLC_35 5,7,3,4'-Tetrahydroxyflavanone (Eriodictyol) 288.0634 346.20000 NA NA NA C15H12O6 289.0707 287.05610 Mix_A Miscellaneous NA NA
RPLC_36 (-)Epicatechin 290.079 212.40000 NA NA NA C15H14O6 291.0863 289.07180 Mix_A Miscellaneous NA NA
RPLC_37 13-OxoODE 294.2195 581.40000 NA NA NA C18H30O3 295.2268 293.21220 Mix_A Fatty acids and conjugates NA NA
RPLC_38 5'-Deoxy-5'-(methylthio)adenosine 297.0896 249.00000 NA NA NA C11H15N5O3S 298.0968 296.08230 Mix_A Nucleosides and conjugates NA NA
RPLC_39 7-Methylguanosine 297.1073 33.00000 NA NA NA C11H15N5O5 298.1146 296.10000 Mix_A Nucleosides and conjugates NA NA
RPLC_40 AMP (Adenosine 3'-Monophosphate Hydrate) 347.0631 71.40000 NA NA NA C10H14N5O7P 348.0704 346.05580 Mix_A Nucleosides and conjugates NA NA
RPLC_41 N,N-Dimethylguanidine sulfate 87.0796 33.00000 NA NA NA C3H9N3 88.0869 86.07240 Mix_B Nucleosides and conjugates NA NA
RPLC_42 L-Serine 105.0426 33.00000 NA NA NA C3H7NO3 106.0499 104.03530 Mix_B Amino acids and conjugates NA NA
RPLC_43 Levulinic acid 116.0473 39.60000 NA NA NA C5H8O3 117.0546 115.04010 Mix_B Organic acids and derivatives NA NA
RPLC_44 cis-L-3-hydroxyproline 131.0582 34.80000 NA NA NA C5H9NO3 132.0655 130.05100 Mix_B Amino acids and conjugates NA NA
RPLC_45 L-Ornithine hydrochloride 132.0899 33.00000 NA NA NA C5H12N2O2 133.0972 131.08260 Mix_B Amino acids and conjugates NA NA
RPLC_46 L-Aspartic acid 133.0375 33.00000 NA NA NA C4H7NO4 134.0448 132.03020 Mix_B Amino acids and conjugates NA NA
RPLC_47 N-methylnicotinamide 136.0637 103.19193 NA NA NA C7H8N2O 137.0709 135.05640 Mix_B Pyridines and derivatives NA NA
RPLC_48 N-Formyl-L-proline 143.0582 39.60000 NA NA NA C6H9NO3 144.0655 142.05100 Mix_B Amino acids and conjugates NA NA
RPLC_49 L-Glutamine 146.0691 33.00000 NA NA NA C5H10N2O3 147.0764 145.06190 Mix_B Amino acids and conjugates NA NA
RPLC_50 N-Acetyl-DL-serine 147.0532 33.00000 NA NA NA C5H9NO4 148.0604 146.04590 Mix_B Amino acids and conjugates NA NA
RPLC_51 N-Acetyl-L-proline 157.0739 59.37634 NA NA NA C7H11NO3 158.0812 156.06660 Mix_B Amino acids and conjugates NA NA
RPLC_52 L-Dihydroorotic acid 158.0328 33.00000 NA NA NA C5H6N2O4 159.0400 157.02550 Mix_B Organic acids and derivatives NA NA
RPLC_53 N-Acetyl-D-Valine 159.0895 76.18232 NA NA NA C7H13NO3 160.0968 158.08230 Mix_B Amino acids and conjugates NA NA
RPLC_54 L(-)-Carnitine 161.1052 33.00000 NA NA NA C7H15NO3 162.1125 160.09790 Mix_B Acyl carnitines NA NA
RPLC_55 N-Acetyl-D-cysteine 163.0303 33.00000 NA NA NA C5H9NO3S 164.0376 162.02300 Mix_B Amino acids and conjugates NA NA
RPLC_56 N-alpha-acetyl-L-ornithine 174.1004 33.00000 NA NA NA C7H14N2O3 175.1077 173.09320 Mix_B Amino acids and conjugates NA NA
RPLC_57 L(+)-Arginine hydrochloride 174.1117 33.00000 NA NA NA C6H14N4O2 175.1190 173.10440 Mix_B Amino acids and conjugates NA NA
RPLC_58 N-epsilon-Dimethyl-L-lysine hydrochloride 174.1368 33.00000 NA NA NA C8H18N2O2 175.1441 173.12950 Mix_B Amino acids and conjugates NA NA
RPLC_59 N-alpha-Acetyl-L-glutamine 188.0797 33.00000 NA NA NA C7H12N2O4 189.0870 187.07240 Mix_B Amino acids and conjugates NA NA
RPLC_60 N-epsilon-acetyl-L-lysine 188.1161 33.00000 NA NA NA C8H16N2O3 189.1234 187.10880 Mix_B Amino acids and conjugates NA NA
RPLC_61 N-epsilon-Triimethyl-L-lysine hydrochloride 188.1525 33.00000 NA NA NA C9H20N2O2 189.1598 187.14520 Mix_B Amino acids and conjugates NA NA
RPLC_62 L-Tryptophanol 190.1106 36.60000 NA NA NA C11H14N2O 191.1179 189.10330 Mix_B Alcohols and polyols NA NA
RPLC_63 N-Phenylacetylglycine 193.0739 145.80710 NA NA NA C10H11NO3 194.0812 192.06660 Mix_B Amino acids and conjugates NA NA
RPLC_64 O-Hydroxyhippuric acid 195.0532 180.61948 NA NA NA C9H9NO4 196.0604 194.04590 Mix_B Organic acids and derivatives NA NA
RPLC_65 L-Tryptophanamide hydrochloride 203.1059 33.00000 NA NA NA C11H13N3O 204.1131 202.09860 Mix_B Amino acids and conjugates NA NA
RPLC_66 Mannoheptulopyranose (Mannoheptulose) 210.074 274.85302 NA NA NA C7H14O7 211.0812 209.06670 Mix_B Carbohydrates and conjugates NA NA
RPLC_67 N-Acetyl-D-glucosamine 221.0899 34.80000 NA NA NA C8H15NO6 222.0972 220.08270 Mix_B Carbohydrates and conjugates NA NA
RPLC_68 L-Carnosine 226.1066 33.00000 NA NA NA C9H14N4O3 227.1139 225.09930 Mix_B Peptides NA NA
RPLC_69 Resveratrol 228.0786 325.27096 NA NA NA C14H12O3 229.0859 227.07140 Mix_B Alcohols and polyols NA NA
RPLC_70 5-Methyluridine 258.0852 49.17270 NA NA NA C10H14N2O6 259.0925 257.07790 Mix_B Nucleosides and conjugates NA NA
RPLC_71 8-Hydroxyadenosine 283.0917 109.79428 NA NA NA C10H13N5O5 284.0990 282.08440 Mix_B Nucleosides and conjugates NA NA
RPLC_72 AMP (Adenosine 5'-monophosphate disodium salt) 347.0631 43.20000 NA NA NA C10H14N5O7P 348.0704 346.05580 Mix_B Nucleosides and conjugates NA NA
RPLC_73 NADH (?-Nicotinamide adenine dinucleotide, reduced dipotassium salt) 665.1248 181.21970 NA NA NA C21H29N7O14P2 666.1321 664.11750 Mix_B Pyridines and derivatives NA NA
RPLC_74 DL-Homocysteine thiolactone hydrochloride 117.0248 34.80000 NA NA NA C4H7NOS 118.0321 116.01760 Mix_C Miscellaneous NA NA
RPLC_75 L-2,4-Diaminobutyric acid dihydrochloride 118.0742 33.00000 NA NA NA C4H10N2O2 119.0815 117.06690 Mix_C Amino acids and conjugates NA NA
RPLC_76 Isethionic acid sodium salt 125.9987 33.00000 NA NA NA C2H6O4S 127.0060 124.99140 Mix_C Alcohols and polyols NA NA
RPLC_77 Dihydrothymine 128.0586 38.40000 NA NA NA C5H8N2O2 129.0659 127.05130 Mix_C Nucleosides and conjugates NA NA
RPLC_78 Glutaconic acid 130.0266 39.60000 NA NA NA C5H6O4 131.0339 129.01930 Mix_C Organic acids and derivatives NA NA
RPLC_79 Deamino-Histidine 140.0586 34.80000 NA NA NA C6H8N2O2 141.0659 139.05130 Mix_C Amino acids and conjugates NA NA
RPLC_80 Ectoine ((S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid) 142.0742 33.00000 NA NA NA C6H10N2O2 143.0815 141.06690 Mix_C Nucleosides and conjugates NA NA
RPLC_81 Gamma-Guanidinobutyric acid 145.0851 33.00000 NA NA NA C5H11N3O2 146.0924 144.07780 Mix_C Organic acids and derivatives NA NA
RPLC_82 D(+)-Ribonic acid-?-lactone 148.0372 33.00000 NA NA NA C5H8O5 149.0445 147.02990 Mix_C Organic acids and derivatives NA NA
RPLC_83 Indole-2-carboxylic acid 161.0477 265.86504 NA NA NA C9H7NO2 162.0550 160.04040 Mix_C Organic acids and derivatives NA NA
RPLC_84 Iberin (3-Methylsulfinylpropyl isothiocyanate) 163.0126 148.81412 NA NA NA C5H9NOS2 164.0198 162.00530 Mix_C Miscellaneous NA NA
RPLC_85 Dihydroxyacetone phosphate dilithium salt 169.998 36.60000 NA NA NA C3H7O6P 171.0053 168.99070 Mix_C Aldehydes and cetones NA NA
RPLC_86 Gabapentin 171.1259 50.47889 NA NA NA C9H17NO2 172.1332 170.11860 Mix_C Amino acids and conjugates NA NA
RPLC_87 Hexanoylglycine 173.1052 211.16136 NA NA NA C8H15NO3 174.1125 172.09790 Mix_C Amino acids and conjugates NA NA
RPLC_88 Dehydroascorbic acid 174.0164 33.00000 NA NA NA C6H6O6 175.0237 173.00920 Mix_C Carbohydrates and conjugates NA NA
RPLC_89 D(-)Mannitol 182.079 33.00000 NA NA NA C6H14O6 183.0863 181.07180 Mix_C Carbohydrates and conjugates NA NA
RPLC_90 Indole-3-propionic acid 189.079 288.55257 NA NA NA C11H11NO2 190.0863 188.07170 Mix_C Indoles and derivatives NA NA
RPLC_91 DL-5-Hydroxytryptopan 220.0848 34.80000 NA NA NA C11H12N2O3 221.0921 219.07750 Mix_C Amino acids and conjugates NA NA
RPLC_92 Flavone 222.0681 488.88958 NA NA NA C15H10O2 223.0754 221.06080 Mix_C Miscellaneous NA NA
RPLC_93 Inosine 268.0808 47.64466 NA NA NA C10H12N4O5 269.0881 267.07350 Mix_C Nucleosides and conjugates NA NA
RPLC_94 Glycitein (7,4'-Dihydroxy-6-methoxyisoflavone) 284.0685 396.57801 NA NA NA C16H12O5 285.0758 283.06120 Mix_C Miscellaneous NA NA
RPLC_95 Hydroxy Tolbutamide 286.0987 309.77928 NA NA NA C12H18N2O4S 287.1060 285.09150 Mix_C Miscellaneous NA NA
RPLC_96 Eicosapentanoic acid 302.2246 615.00000 NA NA NA C20H30O2 303.2319 301.21730 Mix_C Fatty acids and conjugates NA NA
RPLC_97 dCTP (2'-Deoxycytidine 5'-triphosphate disodium salt) 466.9896 265.86504 NA NA NA C9H16N3O13P3 467.9969 465.98230 Mix_C Nucleosides and conjugates NA NA
RPLC_98 Pyruvatoxime 103.026944 33.00000 NA NA NA C3H5NO3 104.0342 102.01970 Mix_D Organic acids and derivatives NA NA
RPLC_99 Pyrrole-2-carboxylic acid 111.032029 47.33252 NA NA NA C5H5NO2 112.0393 110.02470 Mix_D Organic acids and derivatives NA NA
RPLC_100 Succinic Acid 118.02661 33.00000 NA NA NA C4H6O4 119.0339 117.01930 Mix_D Organic acids and derivatives NA NA
RPLC_101 Niacinamide 122.048013 51.19935 NA NA NA C6H6N2O 123.0553 121.04070 Mix_D Pyridines and derivatives NA NA
RPLC_102 Nicotinic acid 123.032029 33.00000 NA NA NA C6H5NO2 124.0393 122.02470 Mix_D Organic acids and derivatives NA NA
RPLC_103 Urocanic acid 138.042928 33.00000 NA NA NA C6H6N2O2 139.0502 137.03560 Mix_D Organic acids and derivatives NA NA
RPLC_104 Trans-Cinnamic acid 148.05243 308.65063 NA NA NA C9H8O2 149.0597 147.04520 Mix_D Organic acids and derivatives NA NA
RPLC_105 Nw-Acetylhistamine 153.090212 33.00000 NA NA NA C7H11N3O 154.0975 152.08290 Mix_D Amines and polyamines NA NA
RPLC_106 p-Coumaric acid 164.047345 235.75070 NA NA NA C9H8O3 165.0546 163.04010 Mix_D Organic acids and derivatives NA NA
RPLC_107 Pyridoxal hydrochloride 167.058244 56.33479 NA NA NA C8H9NO3 168.0655 166.05100 Mix_D Pyridines and derivatives NA NA
RPLC_108 Norharmane 168.068748 189.43951 NA NA NA C11H8N2 169.0760 167.06150 Mix_D Indoles and derivatives NA NA
RPLC_109 Pyridoxine hydrochloride 169.0738932 33.00000 NA NA NA C8H11NO3 170.0812 168.06660 Mix_D Pyridines and derivatives NA NA
RPLC_110 N?-Acetyl-L-asparagine 174.064058 33.00000 NA NA NA C6H10N2O4 175.0713 173.05680 Mix_D Amino acids and conjugates NA NA
RPLC_111 O-Phospho-L-Threonine 199.024577 33.00000 NA NA NA C4H10NO6P 200.0319 198.01730 Mix_D Amino acids and conjugates NA NA
RPLC_112 N?-Acetyl-arginine 216.122241 33.00000 NA NA NA C8H16N4O3 217.1295 215.11500 Mix_D Amino acids and conjugates NA NA
RPLC_113 Salsolinol 1-carboxylic acid 223.084459 33.00000 NA NA NA C11H13NO4 224.0917 222.07720 Mix_D Amino acids and conjugates NA NA
RPLC_114 Pyridoxal 5'-phosphate monohydrate 247.024577 43.20000 NA NA NA C8H10NO6P 248.0319 246.01730 Mix_D Nucleosides and conjugates NA NA
RPLC_115 Pyridoxamine-5'-phosphate 248.056211 33.00000 NA NA NA C8H13N2O5P 249.0635 247.04890 Mix_D Nucleosides and conjugates NA NA
RPLC_116 Oleamide 281.271864 631.80000 NA NA NA C18H35NO 282.2791 280.26460 Mix_D Lipids NA NA
RPLC_117 Orotidine 288.059368 33.00000 NA NA NA C10H12N2O8 289.0666 287.05210 Mix_D Nucleosides and conjugates NA NA
RPLC_118 Quercitin dihydrate 302.042654 391.21772 NA NA NA C15H10O7 303.0499 301.03540 Mix_D Carbohydrates and conjugates NA NA
RPLC_119 Phytosphingosine 317.292994 484.07090 NA NA NA C18H39NO3 318.3003 316.28570 Mix_D Fatty acids and conjugates NA NA
RPLC_120 TMP (Thymidine 5'-monophosphate disodium salt hydrate) 322.056606 45.39409 NA NA NA C10H15N2O8P 323.0639 321.04930 Mix_D Nucleosides and conjugates NA NA
RPLC_121 NMN (?-Nicotinamide mononucleotide) 334.056606 33.00000 NA NA NA C11H15N2O8P 335.0639 333.04930 Mix_D Pyridines and derivatives NA NA
RPLC_122 Nicotinic acid mononucleotide 335.040622 33.00000 NA NA NA C11H14NO9P 336.0479 334.03330 Mix_D Pyridines and derivatives NA NA
RPLC_123 S-Nitroso-L-Glutathione 336.073973 33.00000 NA NA NA C10H16N4O7S 337.0813 335.06670 Mix_D Peptides NA NA
RPLC_124 Ursodeoxycholic acid 392.29266 543.60000 NA NA NA C24H40O4 393.2999 391.28540 Mix_D Steroids and derivatives NA NA
RPLC_125 Acrylamide 71.037114 33.00000 NA NA NA C3H5NO 72.0444 70.02980 Mix_E Aldehydes and cetones NA NA
RPLC_126 Cis-Urocanic acid 138.042928 33.00000 NA NA NA C6H6N2O2 139.0502 137.03560 Mix_E Organic acids and derivatives NA NA
RPLC_127 Allantoic acid (Diureidoacetic acid) 176.054556 33.00000 NA NA NA C4H8N4O4 177.0618 175.04730 Mix_E Amino acids and conjugates NA NA
RPLC_128 Citric acid 192.027005 36.00000 NA NA NA C6H8O7 193.0343 191.01970 Mix_E Organic acids and derivatives NA NA
RPLC_129 D-Pantothenic acid Calcium salt 218.102849 320.98356 NA NA NA C9H16NO5 219.1101 217.09560 Mix_E Organic acids and derivatives NA NA
RPLC_130 Cyclo(-His-Pro) 234.111676 33.00000 NA NA NA C11H14N4O2 235.1190 233.10440 Mix_E Peptides NA NA
RPLC_131 Coenzyme Q1 (Ubiquinone) 250.12051 485.91898 NA NA NA C14H18O4 251.1278 249.11320 Mix_E Lipids NA NA
RPLC_132 Arbutin 272.089605 36.00000 NA NA NA C12H16O7 273.0969 271.08230 Mix_E Carbohydrates and conjugates NA NA
RPLC_133 Biochanin A (5,7-Dihydroxy-4'-methoxyisoflavone) 284.068475 472.77196 NA NA NA C16H12O5 285.0758 283.06120 Mix_E Miscellaneous NA NA
RPLC_134 Cinnabarinic acid (Cinnavalinic acid) 300.038238 378.94999 NA NA NA C14H8N2O6 301.0455 299.03100 Mix_E Organic acids and derivatives NA NA
RPLC_135 All-trans 4-Keto Retinoic acid 314.188195 576.60000 NA NA NA C20H26O3 315.1955 313.18090 Mix_E Fatty acids and conjugates NA NA
RPLC_136 cAMP (Adenosine 3',5'-cyclic monophosphate) 329.052523 120.79020 NA NA NA C10H12N5O6P 330.0598 328.04520 Mix_E Nucleosides and conjugates NA NA
RPLC_137 Carnosic acid (from Rosmarinus officinalis) 332.19876 555.00000 NA NA NA C20H28O4 333.2060 331.19150 Mix_E Fatty acids and conjugates NA NA
RPLC_138 cGMP (Guanosine 3',5'-cyclic monophosphate sodium salt) 345.047437 77.16597 NA NA NA C10H12N5O7P 346.0547 344.04020 Mix_E Nucleosides and conjugates NA NA
RPLC_139 d-ribo Phytosphingosine 1-Phosphate 397.259327 555.00000 NA NA NA C18H40NO6P 398.2666 396.25200 Mix_E Lipids NA NA
RPLC_140 CTP (Cytidine-5'-triphosphate disodium salt dihydrate) 519.005651 77.16597 NA NA NA C9H20N3O16P3 520.0129 517.99840 Mix_E Nucleosides and conjugates NA NA
RPLC_141 L-Threonine allo free 119.058244 33.00000 NA NA NA C4H9NO3 120.0655 118.05100 Mix_F Amino acids and conjugates NA NA
RPLC_142 L-Hydroxyproline 131.058244 33.00000 NA NA NA C5H9NO3 132.0655 130.05100 Mix_F Amino acids and conjugates NA NA
RPLC_143 L-Asparagine monohydrate 132.053493 33.00000 NA NA NA C4H8N2O3 133.0608 131.04620 Mix_F Amino acids and conjugates NA NA
RPLC_144 L-(+)-Lysine Monohydrate 146.105528 33.00000 NA NA NA C6H14N2O2 147.1128 145.09820 Mix_F Amino acids and conjugates NA NA
RPLC_145 L-Glutamic acid 5-methyl ester 161.068808 33.00000 NA NA NA C6H11NO4 162.0761 160.06150 Mix_F Amino acids and conjugates NA NA
RPLC_146 DL-o-Tyrosine 181.073894 33.00000 NA NA NA C9H11NO3 182.0812 180.06660 Mix_F Amino acids and conjugates NA NA
RPLC_147 L-Tyrosine 181.073894 33.00000 NA NA NA C9H11NO3 182.0812 180.06660 Mix_F Amino acids and conjugates NA NA
RPLC_148 N-alpha-acetyl-L-lysine 188.116093 33.00000 NA NA NA C8H16N2O3 189.1234 187.10880 Mix_F Amino acids and conjugates NA NA
RPLC_149 N-Acetyl-L-Tyrosine 223.084459 127.72450 NA NA NA C11H13NO4 224.0917 222.07720 Mix_F Amino acids and conjugates NA NA
RPLC_150 Galactinol 342.116215 34.80000 NA NA NA C12H22O11 343.1235 341.10890 Mix_F Carbohydrates and conjugates NA NA
RPLC_151 Vitamin K1 450.34978 679.20000 NA NA NA C31H46O2 451.3571 449.34250 Mix_F Lipids NA NA
RPLC_152 1,2,3,4-Tetrahydro-6,7-isoquinolinediol hydrobromide 165.078979 33.00000 NA NA NA C9H11NO2 166.0863 164.07170 Mix_F Miscellaneous NA NA
RPLC_153 (+)-Catechin hydrate 290.07904 174.14399 NA NA NA C15H14O6 291.0863 289.07180 Mix_F Miscellaneous NA NA
RPLC_154 1-Methyladenine 149.070145 119.24377 NA NA NA C6H7N5 150.0774 148.06290 Mix_F Nucleosides and conjugates NA NA
RPLC_155 N6-Methyladenine 149.070145 119.24377 NA NA NA C6H7N5 150.0774 148.06290 Mix_F Nucleosides and conjugates NA NA
RPLC_156 Xanthine 152.033426 45.00000 NA NA NA C5H4N4O2 153.0407 151.02610 Mix_F Nucleosides and conjugates NA NA
RPLC_157 7-methylguanine 165.06506 71.46982 NA NA NA C6H7N5O 166.0723 164.05780 Mix_F Nucleosides and conjugates NA NA
RPLC_158 8-Hydroxy-2'-deoxyguanosine 283.09167 127.72450 NA NA NA C10H13N5O5 284.0990 282.08440 Mix_F Nucleosides and conjugates NA NA
RPLC_159 dGDP (2'-Deoxyguanosine-5'-monophosphate, Sodium salt hydrate) 347.063088 50.68565 NA NA NA C10H14N5O7P 348.0704 346.05580 Mix_F Nucleosides and conjugates NA NA
RPLC_160 ?-Aminobutyric acid 103.063329 33.00000 NA NA NA C4H9NO2 104.0706 102.05600 Mix_F Organic acids and derivatives NA NA
RPLC_161 4-Imidazoleacetic acid hydrochloride 126.042928 33.00000 NA NA NA C5H6N2O2 127.0502 125.03560 Mix_F Organic acids and derivatives NA NA
RPLC_162 L-Pyroglutamic acid 129.042594 33.00000 NA NA NA C5H7NO3 130.0499 128.03530 Mix_F Organic acids and derivatives NA NA
RPLC_163 Dimethylmalonic acid 132.04226 39.60000 NA NA NA C5H8O4 133.0495 131.03500 Mix_F Organic acids and derivatives NA NA
RPLC_164 1-Methyl-4-imidazoleacetic acid 140.058578 33.00000 NA NA NA C6H8N2O2 141.0659 139.05130 Mix_F Organic acids and derivatives NA NA
RPLC_165 4-Guanidinobutyric acid 145.085127 33.00000 NA NA NA C5H11O2N3 146.0924 144.07780 Mix_F Organic acids and derivatives NA NA
RPLC_166 ?-Ketoglutaric acid 146.021525 33.00000 NA NA NA C5H6O5 147.0288 145.01420 Mix_F Organic acids and derivatives NA NA
RPLC_167 2-Oxoglutaric acid 146.021525 33.00000 NA NA NA C5H6O5 147.0288 145.01420 Mix_F Organic acids and derivatives NA NA
RPLC_168 L-2-Aminoadipic acid 161.068809 33.00000 NA NA NA C6H11NO4 162.0761 160.06150 Mix_F Organic acids and derivatives NA NA
RPLC_169 4-Pyridoxic acid 183.053159 58.17477 NA NA NA C8H9NO4 184.0604 182.04590 Mix_F Organic acids and derivatives NA NA
RPLC_170 2-Methylhippuric acid 193.073894 149.27535 NA NA NA C10H11NO3 194.0812 192.06660 Mix_F Organic acids and derivatives NA NA
RPLC_171 L-Alanylglycine 146.069143 33.00000 NA NA NA C5H10N2O3 147.0764 145.06190 Mix_F Peptides NA NA
RPLC_172 L-glycyl-L-hydroxyproline (Gly-Hyp-OH) 188.079708 33.00000 NA NA NA C7H12N2O4 189.0870 187.07240 Mix_F Peptides NA NA
RPLC_173 glycine NA 33.00000 NA NA NA NA 76.0393 74.02480 Mix_MM NA NA NA
RPLC_174 trimethylamine-N-oxide NA 33.00000 NA NA NA NA 76.0762 74.06060 Mix_MM NA NA NA
RPLC_175 GABA NA 33.00000 NA NA NA NA 104.0712 102.05550 Mix_MM NA NA NA
RPLC_176 aminoisobutyric acid NA 33.00000 NA NA NA NA 104.0706 102.05610 Mix_MM NA NA NA
RPLC_177 dimethylglycine NA 33.00000 NA NA NA NA 104.0706 102.05610 Mix_MM NA NA NA
RPLC_178 serine NA 34.80000 NA NA NA NA 106.0499 104.03530 Mix_MM NA NA NA
RPLC_179 creatinine NA 33.00000 NA NA NA NA 114.0667 112.05110 Mix_MM NA NA NA
RPLC_180 guanidinoacetic acid NA 33.00000 NA NA NA NA 118.0611 116.04660 Mix_MM NA NA NA
RPLC_181 betaine NA 34.80000 NA NA NA NA 118.0863 116.07170 Mix_MM NA NA NA
RPLC_182 valine NA 34.80000 NA NA NA NA 118.0863 116.07170 Mix_MM NA NA NA
RPLC_183 homoserine NA 33.00000 NA NA NA NA 120.0655 118.05100 Mix_MM NA NA NA
RPLC_184 threonine NA 33.00000 NA NA NA NA 120.0655 118.05100 Mix_MM NA NA NA
RPLC_185 taurine NA 34.80000 NA NA NA NA 126.0219 124.00740 Mix_MM NA NA NA
RPLC_186 valine-d8 NA 33.00000 NA NA NA NA 126.1365 124.05020 Mix_MM NA NA NA
RPLC_187 5-aminolevulinic acid NA 33.00000 NA NA NA NA 132.0655 130.05100 Mix_MM NA NA NA
RPLC_188 hydroxyproline NA 33.00000 NA NA NA NA 132.0655 130.05100 Mix_MM NA NA NA
RPLC_189 creatine NA 33.00000 NA NA NA NA 132.0768 130.06220 Mix_MM NA NA NA
RPLC_190 aspartate NA 33.00000 NA NA NA NA 134.0448 132.03020 Mix_MM NA NA NA
RPLC_191 anthranilic acid NA 116.00888 NA NA NA NA 138.0550 136.04040 Mix_MM NA NA NA
RPLC_192 phosphoethanolamine NA 33.00000 NA NA NA NA 142.0264 140.01180 Mix_MM NA NA NA
RPLC_193 acetylcholine NA 33.00000 NA NA NA NA 146.1176 144.10300 Mix_MM NA NA NA
RPLC_194 butyrobetaine NA 33.00000 NA NA NA NA 146.1176 144.10300 Mix_MM NA NA NA
RPLC_195 glutamine NA 39.60000 NA NA NA NA 147.0764 145.06190 Mix_MM NA NA NA
RPLC_196 lysine NA 33.00000 NA NA NA NA 147.1128 145.09830 Mix_MM NA NA NA
RPLC_197 glutamate NA 33.00000 NA NA NA NA 148.0604 146.04590 Mix_MM NA NA NA
RPLC_198 allantoin NA 34.80000 NA NA NA NA 159.0513 157.03670 Mix_MM NA NA NA
RPLC_199 methionine sulfoxide NA 33.00000 NA NA NA NA 166.0532 164.03870 Mix_MM NA NA NA
RPLC_200 phenylalanine NA 33.00000 NA NA NA NA 166.0863 164.07170 Mix_MM NA NA NA
RPLC_201 pyridoxine NA 33.00000 NA NA NA NA 170.0812 168.06660 Mix_MM NA NA NA
RPLC_202 phenylalanine-d8 NA 33.00000 NA NA NA NA 174.1365 172.12190 Mix_MM NA NA NA
RPLC_203 arginine NA 33.00000 NA NA NA NA 175.1190 173.10440 Mix_MM NA NA NA
RPLC_204 citrulline NA 33.00000 NA NA NA NA 176.1030 174.08840 Mix_MM NA NA NA
RPLC_205 cotinine NA 173.42627 NA NA NA NA 177.1022 175.08770 Mix_MM NA NA NA
RPLC_206 serotonin NA 173.42627 NA NA NA NA 177.1022 175.08770 Mix_MM NA NA NA
RPLC_207 tyrosine NA 33.00000 NA NA NA NA 182.0812 180.06660 Mix_MM NA NA NA
RPLC_208 NMMA (Tilarginine) NA 33.00000 NA NA NA NA 189.1346 187.12000 Mix_MM NA NA NA
RPLC_209 kynurenic acid NA 180.00535 NA NA NA NA 190.0499 188.03530 Mix_MM NA NA NA
RPLC_210 5-HIAA NA 36.60000 NA NA NA NA 192.0655 190.05100 Mix_MM NA NA NA
RPLC_211 metanephrine NA 33.00000 NA NA NA NA 198.1130 196.09790 Mix_MM NA NA NA
RPLC_212 tryptophan NA 48.42382 NA NA NA NA 205.0972 203.08260 Mix_MM NA NA NA
RPLC_213 kyurenine NA 36.60000 NA NA NA NA 209.0926 207.07700 Mix_MM NA NA NA
RPLC_214 3-chlorotyrosine NA 38.40000 NA NA NA NA 216.0422 214.02760 Mix_MM NA NA NA
RPLC_215 5-hydroxytryptophan NA 48.42382 NA NA NA NA 221.0921 219.07750 Mix_MM NA NA NA
RPLC_216 3-nitrotyrosine NA 48.42382 NA NA NA NA 227.0662 225.05170 Mix_MM NA NA NA
RPLC_217 2-deoxyuridine Nucleside 41.40000 NA NA NA C9H12N2O5 229.0819 227.06730 Mix_MM NA NA NA
RPLC_218 anserine NA 38.40000 NA NA NA NA 241.1295 239.11500 Mix_MM NA NA NA
RPLC_219 thymidine NA 87.30018 NA NA NA NA 243.0975 241.08300 Mix_MM NA NA NA
RPLC_220 2-deoxyadenosine NA 159.67002 NA NA NA NA 252.1091 250.09460 Mix_MM NA NA NA
RPLC_221 C6 carnitine (hexanoylcarnitine) NA 194.95780 NA NA NA NA 260.1856 258.17110 Mix_MM NA NA NA
RPLC_222 atenolol NA 75.33822 NA NA NA NA 267.1703 265.15580 Mix_MM NA NA NA
RPLC_223 adenosine NA 110.62600 NA NA NA NA 268.1040 266.08950 Mix_MM NA NA NA
RPLC_224 C7 carnitine (heptanoylcarnitine) NA 251.77709 NA NA NA NA 274.2018 272.18620 Mix_MM NA NA NA
RPLC_225 xanthosine NA 61.58197 NA NA NA NA 285.0830 283.06840 Mix_MM NA NA NA
RPLC_226 C8 carnitine (octanoylcarnitine) NA 306.80210 NA NA NA NA 288.2169 286.20240 Mix_MM NA NA NA
RPLC_227 methylthioadenosine NA 246.99231 NA NA NA NA 298.0968 296.08230 Mix_MM NA NA NA
RPLC_228 C9 carnitine (nonanoylcarnitine) NA 336.70699 NA NA NA NA 302.2331 300.21750 Mix_MM NA NA NA
RPLC_229 C10 carnitine (decanoylcarnitine) NA 397.11487 NA NA NA NA 316.2488 314.23320 Mix_MM NA NA NA
RPLC_230 cAMP NA 126.17654 NA NA NA NA 330.0598 328.04520 Mix_MM NA NA NA
RPLC_231 C12:1 carnitine (dodecenoylcarnitine) NA 369.00427 NA NA NA NA 342.2644 340.24880 Mix_MM NA NA NA
RPLC_232 C12 carnitine (dodecanoylcarnitine) NA 535.80000 NA NA NA NA 344.2795 342.26500 Mix_MM NA NA NA
RPLC_233 cGMP NA 80.12301 NA NA NA NA 346.0547 344.04020 Mix_MM NA NA NA
RPLC_234 C14 carnitine (myristoylcarnitine) NA 519.12684 NA NA NA NA 372.3108 370.29630 Mix_MM NA NA NA
RPLC_235 5-adenosylhomocysteine NA 90.29067 NA NA NA NA 385.1289 383.11430 Mix_MM NA NA NA
RPLC_236 s-adenosylmethionine NA 510.75347 NA NA NA NA 399.1445 397.13000 Mix_MM NA NA NA
RPLC_237 C16 carnitine (palmitoylcarnitine) NA 564.60000 NA NA NA NA 400.3421 398.32760 Mix_MM NA NA NA
RPLC_238 lisinopril NA 117.80317 NA NA NA NA 406.2336 404.21910 Mix_MM NA NA NA
RPLC_239 carvedilol NA 350.46324 NA NA NA NA 407.1965 405.18200 Mix_MM NA NA NA
RPLC_240 C18:1 carnitine (oleylcarnitine) NA 573.00000 NA NA NA NA 426.3583 424.34270 Mix_MM NA NA NA
RPLC_241 glipizide NA 470.68091 NA NA NA NA 446.1857 444.17110 Mix_MM NA NA NA
RPLC_242 verapamil NA 375.58335 NA NA NA NA 455.2904 453.27590 Mix_MM NA NA NA
RPLC_243 sildenafil NA 390.53580 NA NA NA NA 475.2122 473.19760 Mix_MM NA NA NA
RPLC_244 atorvastatin NA 519.12684 NA NA NA NA 559.2603 557.24570 Mix_MM NA NA NA
RPLC_245 triiodothyronine NA 392.33009 NA NA NA NA 651.7973 649.78280 Mix_MM NA NA NA
RPLC_246 thyroxine NA 432.40265 NA NA NA NA 777.6940 775.67940 Mix_MM NA NA NA
RPLC_247 PURINE 120.0436 90.00000 NA NA NA C5H4N4 121.0514 119.03580 Pool_1 NA NA NA
RPLC_248 3-METHYGLUTARIC ACID 146.05791 93.09334 NA NA NA C6H10O4 147.0657 145.05010 Pool_1 NA NA NA
RPLC_249 D-RIBOSE 150.05283 179.91823 NA NA NA C5H10O5 151.0606 149.04500 Pool_1 NA NA NA
RPLC_250 PHOSPHOCHOLINE 183.06604 539.45486 NA NA NA C5H14NO4P 184.0738 182.05820 Pool_1 NA NA NA
RPLC_251 AZELAIC ACID 188.10486 312.77780 NA NA NA C9H16O4 189.1127 187.09710 Pool_1 NA NA NA
RPLC_252 L-KYNURENINE 208.08479 58.80000 NA NA NA C10H12N2O3 209.0926 207.07700 Pool_1 NA NA NA
RPLC_253 DETHIOBIOTIN 214.13174 288.88638 NA NA NA C10H18N2O3 215.1395 213.12390 Pool_1 NA NA NA
RPLC_254 N-ACETYLSEROTONIN 218.10553 323.84943 NA NA NA C12H14N2O2 219.1133 217.09770 Pool_1 NA NA NA
RPLC_255 ALPHA-D-GLUCOSE 1-PHOSPHATE 260.02972 34.80000 NA NA NA C6H13O9P 261.0375 259.02190 Pool_1 NA NA NA
RPLC_256 THIAMINE 265.11231 246.34801 NA NA NA C12H17N4OS 266.1201 264.10450 Pool_1 NA NA NA
RPLC_257 ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE 267.09676 232.94551 NA NA NA C10H13N5O4 268.1046 266.08900 Pool_1 NA NA NA
RPLC_258 PETROSELINIC ACID 282.25588 790.80000 NA NA NA C18H34O2 283.2637 281.24810 Pool_1 NA NA NA
RPLC_259 N-ACETYLNEURAMINATE 309.10598 34.80000 NA NA NA C11H19NO9 310.1138 308.09820 Pool_1 NA NA NA
RPLC_260 CORTISOL 362.20933 644.40000 NA NA NA C21H30O5 363.2171 361.20150 Pool_1 NA NA NA
RPLC_261 CHOLESTERYL ACETATE 428.36543 714.60000 NA NA NA C29H48O2 429.3732 427.35760 Pool_1 NA NA NA
RPLC_262 DIACETYL 86.03678 34.80000 NA NA NA C4H6O2 87.0446 85.02900 Pool_2 NA NA NA
RPLC_263 2-METHYLPROPANOATE 88.05243 391.59804 NA NA NA C4H8O2 89.0602 87.04460 Pool_2 NA NA NA
RPLC_264 ANILINE 93.05785 59.40000 NA NA NA C6H7N 94.0657 92.05010 Pool_2 NA NA NA
RPLC_265 PENTANOATE 102.06808 391.59804 NA NA NA C5H10O2 103.0759 101.06030 Pool_2 NA NA NA
RPLC_266 CYTOSINE 111.04326 33.60000 NA NA NA C4H5N3O 112.0511 110.03550 Pool_2 NA NA NA
RPLC_267 MALEIC ACID 116.01096 64.20000 NA NA NA C4H4O4 117.0188 115.00320 Pool_2 NA NA NA
RPLC_268 NICOTINATE 123.03203 45.60000 NA NA NA C6H5NO2 124.0398 122.02420 Pool_2 NA NA NA
RPLC_269 HEPTANOIC ACID 130.09938 300.35370 NA NA NA C7H14O2 131.1072 129.09160 Pool_2 NA NA NA
RPLC_270 3-UREIDOPROPIONATE 132.05349 34.80000 NA NA NA C4H8N2O3 133.0613 131.04570 Pool_2 NA NA NA
RPLC_271 PHENYL ACETATE 136.05243 315.46423 NA NA NA C8H8O2 137.0602 135.04460 Pool_2 NA NA NA
RPLC_272 L-HISTIDINOL 141.09021 830.40000 NA NA NA C6H11N3O 142.0980 140.08240 Pool_2 NA NA NA
RPLC_273 D-XYLOSE 150.05283 179.46948 NA NA NA C5H10O5 151.0606 149.04500 Pool_2 NA NA NA
RPLC_274 2',4'-DIHYDROXYACETOPHENONE 152.04735 213.75875 NA NA NA C8H8O3 153.0552 151.03960 Pool_2 NA NA NA
RPLC_275 (S)-NICOTINE 162.1157 828.60000 NA NA NA C10H14N2 163.1235 161.10790 Pool_2 NA NA NA
RPLC_276 SUBERIC ACID 174.08921 250.37272 NA NA NA C8H14O4 175.0970 173.08140 Pool_2 NA NA NA
RPLC_277 D-SORBITOL 180.06339 175.40126 NA NA NA C6H12O6 181.0712 179.05560 Pool_2 NA NA NA
RPLC_278 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID 189.04259 210.27171 NA NA NA C10H7NO3 190.0504 188.03480 Pool_2 NA NA NA
RPLC_279 D-TRYPTOPHAN 204.08988 97.20000 NA NA NA C11H12N2O2 205.0977 203.08210 Pool_2 NA NA NA
RPLC_280 MYRISTIC ACID 228.20893 683.40000 NA NA NA C14H28O2 229.2167 227.20110 Pool_2 NA NA NA
RPLC_281 PALMITOLEIC ACID 254.22458 707.40000 NA NA NA C16H30O2 255.2324 253.21680 Pool_2 NA NA NA
RPLC_282 ALPHA-D-GALACTOSE 1-PHOSPHATE 260.02971 34.80000 NA NA NA C6H13O9P 261.0375 259.02190 Pool_2 NA NA NA
RPLC_283 ADENOSINE 267.09676 94.03688 NA NA NA C10H13N5O4 268.1046 266.08900 Pool_2 NA NA NA
RPLC_284 INOSINE 268.08077 66.00000 NA NA NA C10H12N4O5 269.0886 267.07300 Pool_2 NA NA NA
RPLC_285 ELAIDIC ACID 282.25588 792.00000 NA NA NA C18H34O2 283.2637 281.24810 Pool_2 NA NA NA
RPLC_286 CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE 305.04129 36.60000 NA NA NA C9H12N3O7P 306.0491 304.03350 Pool_2 NA NA NA
RPLC_287 THYMIDINE 5'-MONOPHOSPHATE 322.05661 81.83222 NA NA NA C10H15N2O8P 323.0644 321.04880 Pool_2 NA NA NA
RPLC_288 BETA-ALANINE 89.04768 43.80000 NA NA NA C3H7NO2 90.0555 88.03990 Pool_3 NA NA NA
RPLC_289 4-IMIDAZOLEACETIC ACID 126.04293 89.70240 NA NA NA C5H6N2O2 127.0507 125.03510 Pool_3 NA NA NA
RPLC_290 5-OXO-D-PROLINE 129.04259 40.20000 NA NA NA C5H7NO3 130.0504 128.03480 Pool_3 NA NA NA
RPLC_291 4-METHYL-2-OXO-PENTANOIC ACID 130.06299 57.60000 NA NA NA C6H10O3 131.0708 129.05520 Pool_3 NA NA NA
RPLC_292 CIS-4-HYDROXY-D-PROLINE 131.05824 43.80000 NA NA NA C5H9NO3 132.0660 130.05040 Pool_3 NA NA NA
RPLC_293 MANDELIC ACID 152.04734 214.39694 NA NA NA C8H8O3 153.0551 151.03950 Pool_3 NA NA NA
RPLC_294 PYRIDINE-2,3-DICARBOXYLATE 167.02186 219.61672 NA NA NA C7H5NO4 168.0297 166.01410 Pool_3 NA NA NA
RPLC_295 INDOLE-3-ACETATE 175.06333 324.01215 NA NA NA C10H9NO2 176.0711 174.05550 Pool_3 NA NA NA
RPLC_296 CAFFEATE 180.04226 536.28287 NA NA NA C9H8O4 181.0501 179.03450 Pool_3 NA NA NA
RPLC_297 4-PYRIDOXATE 183.05316 79.80000 NA NA NA C8H9NO4 184.0610 182.04540 Pool_3 NA NA NA
RPLC_298 LAURIC ACID 200.17763 465.52597 NA NA NA C12H24O2 201.1854 199.16980 Pool_3 NA NA NA
RPLC_299 D-SACCHARIC ACID 210.03757 34.80000 NA NA NA C6H10O8 211.0454 209.02980 Pool_3 NA NA NA
RPLC_300 3-NITRO-L-TYROSINE 226.05897 84.60000 NA NA NA C9H10N2O5 227.0668 225.05120 Pool_3 NA NA NA
RPLC_301 LUMICHROME 242.08038 330.39187 NA NA NA C12H10N4O2 243.0882 241.07260 Pool_3 NA NA NA
RPLC_302 3-METHOXY-L-TYROSINE 247.10559 322.27223 NA NA NA C10H17NO6 248.1134 246.09780 Pool_3 NA NA NA
RPLC_303 PALMITATE 256.24023 761.40000 NA NA NA C16H32O2 257.2480 255.23240 Pool_3 NA NA NA
RPLC_304 D-FRUCTOSE 6-PHOSPHATE 260.02972 34.80000 NA NA NA C6H13O9P 261.0375 259.02190 Pool_3 NA NA NA
RPLC_305 SPHINGANINE 301.29808 529.90315 NA NA NA C18H39NO2 302.3059 300.29030 Pool_3 NA NA NA
RPLC_306 ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE 329.05252 143.06006 NA NA NA C10H12N5O6P 330.0603 328.04470 Pool_3 NA NA NA
RPLC_307 PROPENOATE 72.02113 64.20000 NA NA NA C3H4O2 73.0289 71.01330 Pool_4 NA NA NA
RPLC_308 PHENOL 94.04187 202.02118 NA NA NA C6H6O 95.0497 93.03410 Pool_4 NA NA NA
RPLC_309 5-OXO-L-PROLINE 129.04259 40.20000 NA NA NA C5H7NO3 130.0504 128.03480 Pool_4 NA NA NA
RPLC_310 UROCANATE 138.04293 40.20000 NA NA NA C6H6N2O2 139.0507 137.03510 Pool_4 NA NA NA
RPLC_311 4-ACETAMIDOBUTANOATE 145.07389 45.00000 NA NA NA C6H11NO3 146.0817 144.06610 Pool_4 NA NA NA
RPLC_312 PYRIDOXAL 167.05824 36.60000 NA NA NA C8H9NO3 168.0660 166.05040 Pool_4 NA NA NA
RPLC_313 THEOBROMINE 180.06473 154.74631 NA NA NA C7H8N4O2 181.0725 179.05690 Pool_4 NA NA NA
RPLC_314 FERULATE 194.05791 50.40000 NA NA NA C10H10O4 195.0657 193.05010 Pool_4 NA NA NA
RPLC_315 5-HYDROXY-L-TRYPTOPHAN 220.08479 42.00000 NA NA NA C11H12N2O3 221.0926 219.07700 Pool_4 NA NA NA
RPLC_316 THYMIDINE 242.09027 443.94013 NA NA NA C10H14N2O5 243.0981 241.08250 Pool_4 NA NA NA
RPLC_317 D-MANNOSE 6-PHOSPHATE 260.02972 34.80000 NA NA NA C6H13O9P 261.0375 259.02190 Pool_4 NA NA NA
RPLC_318 LINOLEATE 280.24023 729.60000 NA NA NA C18H32O2 281.2480 279.23240 Pool_4 NA NA NA
RPLC_319 RETINOATE 300.20893 660.60000 NA NA NA C20H28O2 301.2167 299.20110 Pool_4 NA NA NA
RPLC_320 D-RIBULOSE 1,5-BISPHOSPHATE 309.98548 203.18846 NA NA NA C5H12O11P2 310.9933 308.97770 Pool_4 NA NA NA
RPLC_321 3',5'-CYCLIC AMP 329.05252 151.24446 NA NA NA C10H12N5O6P 330.0603 328.04470 Pool_4 NA NA NA
RPLC_322 LAUROYLCARNITINE 343.27225 534.11257 NA NA NA C19H37NO4 344.2800 342.26440 Pool_4 NA NA NA
RPLC_323 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE 366.24062 643.20000 NA NA NA C21H34O5 367.2484 365.23280 Pool_4 NA NA NA
RPLC_324 BIS(2-ETHYLHEXYL)PHTHALATE 390.27701 650.40000 NA NA NA C24H38O4 391.2848 389.26920 Pool_4 NA NA NA
RPLC_325 4-HYDROXY-3-METHOXYPHENYLGLYCOL 454.23152 542.28354 NA NA NA C22H34N2O8 455.2393 453.22370 Pool_4 NA NA NA
RPLC_326 PYRUVIC ALDEHYDE 72.02113 66.60000 NA NA NA C3H4O2 73.0289 71.01330 Pool_5 NA NA NA
RPLC_327 2-HYDROXYPYRIDINE 95.03711 66.00000 NA NA NA C5H5NO 96.0449 94.02930 Pool_5 NA NA NA
RPLC_328 INDOLE 117.05785 239.69439 NA NA NA C8H7N 118.0657 116.05010 Pool_5 NA NA NA
RPLC_329 BENZOATE 122.03678 157.51453 NA NA NA C7H5O2 123.0446 121.02900 Pool_5 NA NA NA
RPLC_330 PICOLINIC ACID 123.03203 45.00000 NA NA NA C6H5NO2 124.0398 122.02420 Pool_5 NA NA NA
RPLC_331 GUAIACOL 124.05243 75.33466 NA NA NA C7H8O2 125.0602 123.04460 Pool_5 NA NA NA
RPLC_332 SALICYLATE 138.0317 107.03261 NA NA NA C7H6O3 139.0395 137.02390 Pool_5 NA NA NA
RPLC_333 MONO-METHYL GLUTARATE 146.05791 84.13965 NA NA NA C6H10O4 147.0657 145.05010 Pool_5 NA NA NA
RPLC_334 3-METHYL-2-OXINDOLE 147.06841 213.27944 NA NA NA C9H9NO 148.0762 146.06060 Pool_5 NA NA NA
RPLC_335 3-AMINO-5-HYDROXYBENZOIC ACID 153.0426 48.60000 NA NA NA C7H7NO3 154.0504 152.03480 Pool_5 NA NA NA
RPLC_336 PHENYLPYRUVATE 164.04735 67.20000 NA NA NA C9H8O3 165.0552 163.03960 Pool_5 NA NA NA
RPLC_337 MYO-INOSITOL 180.06339 155.16653 NA NA NA C6H12O6 181.0712 179.05560 Pool_5 NA NA NA
RPLC_338 3-(4-HYDROXYPHENYL)LACTATE 182.05791 293.11131 NA NA NA C9H10O4 183.0657 181.05010 Pool_5 NA NA NA
RPLC_339 10-HYDROXYDECANOATE 188.14125 378.81317 NA NA NA C10H20O3 189.1491 187.13350 Pool_5 NA NA NA
RPLC_340 5-HYDROXYINDOLEACETATE 191.05824 180.99449 NA NA NA C10H9NO3 192.0660 190.05040 Pool_5 NA NA NA
RPLC_341 L-TRYPTOPHAN 204.08988 236.17240 NA NA NA C11H12N2O2 205.0977 203.08210 Pool_5 NA NA NA
RPLC_342 URIDINE 244.06954 406.98912 NA NA NA C9H12N2O6 245.0773 243.06170 Pool_5 NA NA NA
RPLC_343 BIOTIN 244.08817 329.50525 NA NA NA C10H16N2O3S 245.0960 243.08040 Pool_5 NA NA NA
RPLC_344 CHOLATE 408.28758 540.23790 NA NA NA C24H40O5 409.2954 407.27980 Pool_5 NA NA NA
RPLC_345 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 565.37436 719.40000 NA NA NA C28H56NO8P 566.3822 564.36660 Pool_5 NA NA NA
RPLC_346 URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE 607.08154 76.20000 NA NA NA C17H27N3O17P2 608.0893 606.07370 Pool_5 NA NA NA
RPLC_347 SUCCINATE 118.02661 38.40000 NA NA NA C4H6O4 119.0344 117.01880 Pool_6 NA NA NA
RPLC_348 INDOXYL SULFATE 133.05277 206.70181 NA NA NA C8H7NO 134.0606 132.04500 Pool_6 NA NA NA
RPLC_349 TRIGONELLINE 137.04768 166.90316 NA NA NA C7H7NO2 138.0555 136.03990 Pool_6 NA NA NA
RPLC_350 TRANS-CINNAMATE 148.05243 320.83028 NA NA NA C9H8O2 149.0602 147.04460 Pool_6 NA NA NA
RPLC_351 ARABINOSE 150.05283 178.60865 NA NA NA C5H10O5 151.0606 149.04500 Pool_6 NA NA NA
RPLC_352 RESORCINOL MONOACETATE 152.04735 242.40354 NA NA NA C8H8O3 153.0552 151.03960 Pool_6 NA NA NA
RPLC_353 XYLITOL 152.06848 200.84907 NA NA NA C5H12O5 153.0763 151.06070 Pool_6 NA NA NA
RPLC_354 3,4-DIHYDROXYPHENYLACETATE 168.04226 93.15861 NA NA NA C8H8O4 169.0501 167.03450 Pool_6 NA NA NA
RPLC_355 3-(4-HYDROXYPHENYL)PYRUVATE 180.04226 539.13756 NA NA NA C9H8O4 181.0501 179.03450 Pool_6 NA NA NA
RPLC_356 3,4-DIHYDROXY-L-PHENYLALANINE 197.06881 220.16312 NA NA NA C9H11NO4 198.0766 196.06100 Pool_6 NA NA NA
RPLC_357 N6-(DELTA2-ISOPENTENYL)-ADENINE 203.1171 319.07446 NA NA NA C10H13N5 204.1249 202.10930 Pool_6 NA NA NA
RPLC_358 OLEATE 282.25588 792.60000 NA NA NA C18H34O2 283.2637 281.24810 Pool_6 NA NA NA
RPLC_359 STEARATE 284.27153 711.60000 NA NA NA C18H36O2 285.2793 283.26370 Pool_6 NA NA NA
RPLC_360 RAC-GLYCEROL 1-MYRISTATE 302.24571 657.60000 NA NA NA C17H34O4 303.2535 301.23790 Pool_6 NA NA NA
RPLC_361 1-OLEOYL-RAC-GLYCEROL 356.29266 642.00000 NA NA NA C21H40O4 357.3005 355.28490 Pool_6 NA NA NA
RPLC_362 SEROTONIN CREATININE SULFATE COMPLEX 405.13182 245.32991 NA NA NA C14H23N5O7S 406.1396 404.12400 Pool_6 NA NA NA
RPLC_363 URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE 607.08158 79.80000 NA NA NA C17H27N3O17P2 608.0894 606.07380 Pool_6 NA NA NA
RPLC_364 METHYLMALONATE 118.02661 38.40000 NA NA NA C4H6O4 119.0344 117.01880 Pool_7 NA NA NA
RPLC_365 4-HYDROXYBENZALDEHYDE 122.03678 162.22213 NA NA NA C7H6O2 123.0446 121.02900 Pool_7 NA NA NA
RPLC_366 N-ACETYL-DL-SERINE 147.05316 34.80000 NA NA NA C5H9NO4 148.0610 146.04540 Pool_7 NA NA NA
RPLC_367 D-(-)-ARABINOSE 150.05282 181.44612 NA NA NA C5H10O5 151.0606 149.04500 Pool_7 NA NA NA
RPLC_368 GUANINE 151.04941 203.58282 NA NA NA C5H5N5O 152.0572 150.04160 Pool_7 NA NA NA
RPLC_369 RIBITOL 152.06848 203.58282 NA NA NA C5H12O5 153.0763 151.06070 Pool_7 NA NA NA
RPLC_370 3-(2-HYDROXYPHENYL)PROPANOATE 166.063 462.81532 NA NA NA C9H10O3 167.0708 165.05520 Pool_7 NA NA NA
RPLC_371 3-METHOXYTYRAMINE 167.09464 91.80000 NA NA NA C9H13NO2 168.1024 166.08680 Pool_7 NA NA NA
RPLC_372 THIAMINE MONOPHOSPHATE 344.07081 420.87208 NA NA NA C12H17N4O4PS 345.0786 343.06300 Pool_7 NA NA NA
RPLC_373 CORTICOSTERONE 346.21441 444.46515 NA NA NA C21H30O4 347.2222 345.20660 Pool_7 NA NA NA
RPLC_374 CORTISONE 360.19368 391.16229 NA NA NA C21H28O5 361.2015 359.18590 Pool_7 NA NA NA
RPLC_375 SN-GLYCEROL 3-PHOSPHATE 370.22328 307.27582 NA NA NA C15H35N2O6P 371.2311 369.21550 Pool_7 NA NA NA
RPLC_376 3,5-DIIODO-L-THYRONINE 524.89341 329.41253 NA NA NA C15H13I2NO4 525.9012 523.88560 Pool_7 NA NA NA
RPLC_377 Indolepyruvate 203.057675 293.05228 NA HMDB60484 C00331 NA 204.0655 202.04985 iPOP Amino Acid Tryptophan Metabolism pRPLC
RPLC_378 Phenylalanylleucine 278.162675 190.37233 NA NA NA NA 279.1705 277.15485 iPOP Peptide Dipeptide pRPLC
RPLC_379 4-formyl Indole(1) 145.052175 220.62010 NA NA NA NA 146.0600 144.04435 iPOP Amino Acid Tryptophan Metabolism pRPLC
RPLC_380 4-formyl Indole(2) 145.052175 184.31799 NA NA NA NA 146.0600 144.04435 iPOP Amino Acid Tryptophan Metabolism pRPLC
RPLC_381 Thyroxine 776.686675 437.22852 51-48-9 HMDB01918 C01829 NA 777.6945 775.67885 iPOP Amino Acid Tyrosine Metabolism pRPLC
RPLC_382 Retinol (Vitamin A) 268.218575 624.00000 NA HMDB00305 C00473 NA 269.2264 267.21075 iPOP Cofactors and Vitamins Vitamin A Metabolism pRPLC
RPLC_383 C5:1 AC 243.146575 105.46671 NA HMDB02366 NA NA 244.1544 242.13875 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_384 C10:0 AC 315.240575 401.27048 1492-27-9 HMDB00651 NA NA 316.2484 314.23275 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_385 C10:1 AC 313.224975 371.26164 NA HMDB13205 NA NA 314.2328 312.21715 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_386 C10:2 AC 311.209275 329.18236 NA HMDB13325 NA NA 312.2171 310.20145 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_387 C10:3 AC(1) 309.193575 311.12449 NA NA NA NA 310.2014 308.18575 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_388 C10:3 AC(2) 309.193675 299.07794 NA NA NA NA 310.2015 308.18585 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_389 C11:0 AC 329.255875 431.23950 NA NA NA NA 330.2637 328.24805 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_390 C12:0 AC 343.271775 473.12922 25518-54-1 HMDB02250 NA NA 344.2796 342.26395 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_391 C12:1 AC 341.256075 437.22852 NA HMDB13326 NA NA 342.2639 340.24825 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_392 C14:1 AC 369.287375 497.03117 835598-21-5 HMDB02014 NA NA 370.2952 368.27955 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_393 C14:2 AC 367.271675 467.14975 NA HMDB13331 NA NA 368.2795 366.26385 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_394 C16 Sphingosine 1-phosphate 351.216975 514.94090 NA HMDB60061 NA NA 352.2248 350.20915 iPOP Lipid Sphingolipid Metabolism pRPLC
RPLC_395 C16:1 AC 397.318775 534.00000 NA NA NA NA 398.3266 396.31095 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_396 C18 Sphingosine 1-phosphate 379.248275 564.00000 26993-30-6 HMDB00277 C06124 NA 380.2561 378.24045 iPOP Lipid Sphingolipid Metabolism pRPLC
RPLC_397 C18:1 AC 425.349775 570.00000 38677-66-6 HMDB05065 NA NA 426.3576 424.34195 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_398 C18:2 AC 423.334275 552.00000 NA HMDB06461 NA NA 424.3421 422.32645 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_399 C4:0 AC 231.146475 56.80904 25576-40-3 HMDB02013 C02862 NA 232.1543 230.13865 iPOP Lipid Fatty Acid Metabolism (also BCAA Metabolism) pRPLC
RPLC_400 C5:0 AC 245.162175 117.61520 NA NA NA NA 246.1700 244.15435 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_401 C5:0,DC AC 289.152275 36.00000 NA NA NA NA 290.1601 288.14445 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_402 C6:0 AC 259.177975 202.47621 6418-78-6 HMDB00705 NA NA 260.1858 258.17015 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_403 C8:0 AC 287.209375 311.12449 25243-95-2 HMDB00791 C02838 NA 288.2172 286.20155 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_404 C8:1 AC 285.193675 262.90008 NA HMDB13324 NA NA 286.2015 284.18585 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_405 C9:0 AC 301.224975 341.21297 NA NA NA NA 302.2328 300.21715 iPOP Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_406 L-Carnitine 161.104475 36.00000 541-15-1 HMDB00062 C00318 NA 162.1123 160.09665 iPOP Lipid Carnitine Metabolism pRPLC
RPLC_407 LysoPC(14:0) 467.300675 558.00000 NA HMDB10379 C04230 NA 468.3085 466.29285 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_408 LysoPC(15:0) 481.316175 582.00000 NA HMDB10381 C04230 NA 482.3240 480.30835 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_409 LysoPC(16:0) 495.331675 600.00000 NA HMDB10382 C04230 NA 496.3395 494.32385 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_410 LysoPC(16:1) 493.316175 570.00000 NA HMDB10383 C04230 NA 494.3240 492.30835 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_411 LysoPC(17:0) 509.347575 618.00000 NA HMDB12108 C04230 NA 510.3554 508.33975 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_412 LysoPC(18:0) 523.362975 636.00000 5655-17-4 HMDB10384 C04230 NA 524.3708 522.35515 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_413 LysoPC(18:2) 519.331775 588.00000 NA HMDB10386 C04230 NA 520.3396 518.32395 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_414 LysoPC(20:0) 551.394175 666.00000 NA HMDB10390 C04230 NA 552.4020 550.38635 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_415 LysoPC(20:1) 549.378575 642.00000 NA HMDB10391 C04230 NA 550.3864 548.37075 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_416 LysoPC(20:2) 547.363075 624.00000 NA HMDB10392 C04230 NA 548.3709 546.35525 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_417 LysoPC(20:3) 545.346675 606.00000 NA HMDB10393 C04230 NA 546.3545 544.33885 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_418 LysoPC(20:4) 543.331375 588.00000 NA HMDB10395 C04230 NA 544.3392 542.32355 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_419 LysoPC(22:0) 579.426875 708.00000 NA HMDB10398 C04230 NA 580.4347 578.41905 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_420 LysoPC(22:4) 571.362975 618.00000 NA HMDB10401 C04230 NA 572.3708 570.35515 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_421 LysoPC(22:6) 567.331175 588.00000 NA HMDB10404 C04230 NA 568.3390 566.32335 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_422 LysoPC(O-18:0) 509.383475 654.00000 NA HMDB11149 C04317 NA 510.3913 508.37565 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_423 LysoPC(P-16:0) 479.336775 618.00000 NA HMDB10407 C04230 NA 480.3446 478.32895 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_424 LysoPC(P-18:0) 507.368175 630.00000 NA HMDB13122 C04230 NA 508.3760 506.36035 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_425 LysoPC(P-18:1) 505.352275 624.00000 NA HMDB10408 C04230 NA 506.3601 504.34445 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_426 LysoPE(16:0) 453.284875 594.00000 NA HMDB11473 NA NA 454.2927 452.27705 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_427 LysoPE(18:0) 481.315975 630.00000 NA HMDB11129 NA NA 482.3238 480.30815 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_428 LysoPE(18:2) 477.284875 582.00000 NA HMDB11477 NA NA 478.2927 476.27705 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_429 LysoPE(20:1) 507.331875 594.00000 NA HMDB11482 NA NA 508.3397 506.32405 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_430 LysoPE(20:3) 503.300375 600.00000 NA HMDB11484 NA NA 504.3082 502.29255 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_431 LysoPE(20:4) 501.284875 582.00000 NA HMDB11487 NA NA 502.2927 500.27705 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_432 LysoPE(22:0) 537.378475 648.00000 NA HMDB11490 NA NA 538.3863 536.37065 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_433 LysoPE(22:6) 525.284575 588.00000 NA HMDB11496 NA NA 526.2924 524.27675 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_434 LysoPE(P-16:0) 437.289775 612.00000 NA HMDB11152 NA NA 438.2976 436.28195 iPOP Lipid Phospholipid Metabolism pRPLC
RPLC_435 7-Methylguanine 165.064575 75.06761 578-76-7 HMDB00897 C02242 NA 166.0724 164.05675 iPOP Nucleotide Purine Metabolism, Guanine containing pRPLC
RPLC_436 gamma-glutamylleucine(1) 260.136775 62.89682 NA HMDB11171 NA NA 261.1446 259.12895 iPOP Peptide Gamma-glutamyl Amino Acid pRPLC
RPLC_437 gamma-glutamylleucine(2) 260.136775 53.90338 NA HMDB11171 NA NA 261.1446 259.12895 iPOP Peptide Gamma-glutamyl Amino Acid pRPLC
RPLC_438 Phenylalanyl-Tryptophan 351.157875 226.66488 NA HMDB29006 NA NA 352.1657 350.15005 iPOP Peptide Dipeptide pRPLC
RPLC_439 Caffeine 194.079675 280.99618 58-08-2 HMDB01847 C07481 NA 195.0875 193.07185 iPOP Xenobiotics Xanthine Metabolism pRPLC
RPLC_440 Hippuric acid 179.057575 123.68705 495-69-2 HMDB00714 C01586 NA 180.0654 178.04975 iPOP Xenobiotics Benzoate Metabolism pRPLC
RPLC_441 Piperine(1) 285.136075 514.94090 30511-76-3 HMDB29377 C03882 NA 286.1439 284.12825 iPOP Xenobiotics Food Component/Plant pRPLC
RPLC_442 Piperine(2) 285.136075 508.97258 30511-76-3 HMDB29377 C03882 NA 286.1439 284.12825 iPOP Xenobiotics Food Component/Plant pRPLC
RPLC_443 Theophylline 180.064075 208.52577 NA HMDB0001889 NA NA 181.0719 179.05625 iPOP Xenobiotics Xanthine Metabolism pRPLC
RPLC_444 N1-Methyl-2-pyridone-5-carboxamide(1) 152.057975 75.06761 NA HMDB04193 C05842 NA 153.0658 151.05015 iPOP Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism pRPLC
RPLC_445 N1-Methyl-2-pyridone-5-carboxamide(2) 152.057975 105.46671 NA HMDB04193 C05842 NA 153.0658 151.05015 iPOP Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism pRPLC
RPLC_446 MG(18:0) 358.307575 660.00000 NA HMDB11131 NA NA 359.3154 357.29975 iPOP Lipid Monoacylglycerol pRPLC
RPLC_447 Oleoyl Ethyl Amide 309.302575 666.00000 NA NA NA NA 310.3104 308.29475 iPOP Lipid Long Chain Fatty Acid pRPLC
RPLC_448 Sphinganine 1-phosphate 381.264075 576.00000 19794-97-9 HMDB01383 C01120 NA 382.2719 380.25625 iPOP Lipid Sphingolipid Metabolism pRPLC
RPLC_449 N2,N2-Dimethylguanosine 311.122675 172.20455 2140-67-2 HMDB04824 NA NA 312.1305 310.11485 iPOP Nucleotide Purine Metabolism, Guanine containing pRPLC
RPLC_450 Alpha-N-Phenylacetyl-L-glutamine 264.110575 160.08473 NA HMDB06344 C04148 NA 265.1184 263.10275 iPOP Peptide Acetylated Peptides pRPLC
RPLC_451 Cyclo(ala-pro) 168.089275 99.39007 NA NA NA NA 169.0971 167.08145 iPOP Peptide Dipeptide pRPLC
RPLC_452 gamma-glutamylphenylalanine 294.121375 81.15062 NA HMDB00594 NA NA 295.1292 293.11355 iPOP Peptide Gamma-glutamyl Amino Acid pRPLC
RPLC_453 Phenylalanylphenylalanine 312.146975 214.57373 2577-40-4 HMDB13302 NA NA 313.1548 311.13915 iPOP Peptide Dipeptide pRPLC
RPLC_454 2-Piperidinone 99.067775 75.06761 NA HMDB11749 NA NA 100.0756 98.05995 iPOP Xenobiotics Food Component/Plant pRPLC
RPLC_455 Dihydroferulic acid 276.030575 311.12449 NA NA NA NA 277.0384 275.02275 iPOP Xenobiotics Food Component/Plant pRPLC
RPLC_456 Paraxanthine 180.063975 190.37233 611-59-6 HMDB01860 C13747 NA 181.0718 179.05615 iPOP Xenobiotics Xanthine Metabolism pRPLC
RPLC_457 PS(28:2) 675.409175 642.00000 NA HMDB12342 NA NA 676.4170 674.40135 iPOP Lipid NA pRPLC
RPLC_458 PS(30:1) 705.456975 672.00000 NA NA NA NA 706.4648 704.44915 iPOP Lipid NA pRPLC
RPLC_459 PS(30:2) 703.439375 654.00000 NA NA NA NA 704.4472 702.43155 iPOP Lipid NA pRPLC
RPLC_460 PS(32:3) 729.458475 678.00000 NA NA NA NA 730.4663 728.45065 iPOP Lipid NA pRPLC
RPLC_461 SM(d18:1/12:0) 646.503775 702.00000 NA HMDB12096 C00550 NA 647.5116 645.49595 iPOP Lipid NA pRPLC
RPLC_462 SM(d18:1/14:0) 674.535075 756.00000 NA HMDB12097 NA NA 675.5429 673.52725 iPOP Lipid NA pRPLC
RPLC_463 Kynurenic acid 189.043025 190.37233 492-27-3 HMDB00715 C01717 NA 190.0508 188.03520 iPOP Amino Acid Tryptophan Metabolism nRPLC
RPLC_464 25-hydroxyvitamin D3 400.334625 666.00000 NA NA NA NA 401.3424 399.32680 iPOP Cofactors and Vitamins Vitamin D Metabolism nRPLC
RPLC_465 (S)-(-)-2-Hydroxyisocaproic acid 132.079225 99.39007 NA HMDB0000746 NA NA 133.0871 131.07140 iPOP Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_466 3-Methyl-2-oxovaleric acid 130.063625 62.89682 NA HMDB03736 C00671 NA 131.0714 129.05580 iPOP Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_467 N-Acetylleucine|N-Acetylisoleucine 173.105825 172.20455 NA HMDB11756|HMDB61684 |C02710 NA 174.1137 172.09800 iPOP Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_468 N-Acetyl-L-phenylalanine 207.089925 208.52577 2018-61-3 HMDB00512 C03519 NA 208.0977 206.08210 iPOP Amino Acid Phenylalanine Metabolism nRPLC
RPLC_469 Pyridoxic acid 183.053625 62.89682 82-82-6 HMDB00017 C00847 NA 184.0615 182.04580 iPOP Cofactors and Vitamins Vitamin B6 Metabolism nRPLC
RPLC_470 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 240.100225 431.23950 NA HMDB61112 NA NA 241.1080 239.09240 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_471 9-HODE 296.235725 576.00000 NA HMDB04702 C14826 NA 297.2436 295.22790 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_472 C10:0,DC FA (Sebacic acid)(1) 202.121125 383.26995 111-20-6 HMDB00792 C08277 NA 203.1290 201.11330 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_473 C10:0,DC FA (Sebacic acid)(2) 202.121125 359.24695 111-20-6 HMDB00792 C08277 NA 203.1290 201.11330 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_474 C10:0,OH FA(1) 188.141725 431.23950 NA HMDB02203 NA NA 189.1496 187.13390 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_475 C10:0,OH FA(2) 188.141825 455.18604 NA HMDB02203 NA NA 189.1497 187.13400 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_476 C10:1 FA(1) 170.131225 485.08338 NA NA NA NA 171.1390 169.12340 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_477 C10:1 FA(2) 170.131125 497.03117 NA NA NA NA 171.1389 169.12330 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_478 C10:1,DC FA 200.105425 341.21297 72879-22-2 HMDB00603 NA NA 201.1132 199.09760 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_479 C10:1,OH FA 186.126125 413.26286 NA NA NA NA 187.1339 185.11830 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_480 C10:2 FA 168.115525 437.22852 NA NA NA NA 169.1233 167.10770 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_481 C10:3 FA(1) 166.099825 425.24888 NA NA NA NA 167.1077 165.09200 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_482 C10:3 FA(2) 166.099825 437.22852 NA NA NA NA 167.1077 165.09200 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_483 C11:0,DC FA 216.136625 413.26286 1852-04-6 HMDB00888 NA NA 217.1445 215.12880 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_484 C13:0,DC FA(1) 244.167925 503.00267 NA NA NA NA 245.1757 243.16010 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_485 C13:0,DC FA(2) 244.167925 479.10710 NA NA NA NA 245.1757 243.16010 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_486 C13:0,DC FA(3) 244.167925 497.03117 NA NA NA NA 245.1757 243.16010 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_487 C13:0,DC FA(4) 244.167925 485.08338 NA NA NA NA 245.1757 243.16010 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_488 C11:1 FA 184.146825 514.94090 NA HMDB33724 C13910 NA 185.1547 183.13900 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_489 C12:0 FA(1) 200.178225 570.00000 NA NA NA NA 201.1860 199.17040 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_490 C12:0 FA(2) 200.178125 467.14975 NA NA NA NA 201.1859 199.17030 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_491 C12:0,DC FA 230.152325 449.20179 NA HMDB00623 C02678 NA 231.1601 229.14450 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_492 C12:0,OH FA(1) 216.173125 508.97258 NA HMDB00387 NA NA 217.1809 215.16530 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_493 C12:0,OH FA(2) 216.173025 491.05807 NA HMDB00387 NA NA 217.1808 215.16520 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_494 C12:1 FA(1) 198.162525 546.00000 NA HMDB00529 NA NA 199.1704 197.15470 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_495 C12:1 FA(2) 198.162525 540.00000 NA HMDB00529 NA NA 199.1704 197.15470 iPOP Lipid Medium Chain Fatty Acid nRPLC
RPLC_496 C12:1, OH FA 214.157625 473.12922 NA NA NA NA 215.1654 213.14980 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_497 C12:1,DC FA(1) 228.136725 443.21595 NA NA NA NA 229.1446 227.12890 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_498 C12:1,DC FA(2) 228.136725 419.25667 NA NA NA NA 229.1446 227.12890 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_499 C12:1,DC FA(3) 228.136625 431.23950 NA NA NA NA 229.1445 227.12880 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_500 C12:1,DC FA(4) 228.136725 467.14975 NA NA NA NA 229.1446 227.12890 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_501 C12:1,OH FA 214.157525 491.05807 NA NA NA NA 215.1653 213.14970 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_502 C12:2,OH FA 196.146825 520.90762 NA NA NA NA 197.1547 195.13900 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_503 C13:1,OH FA 212.178225 564.00000 NA NA NA NA 213.1860 211.17040 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_504 C14:0 FA 228.209525 612.00000 544-63-8 HMDB00806 C06424 NA 229.2174 227.20170 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_505 C14:0,DC FA(1) 258.183825 514.94090 NA HMDB00872 NA NA 259.1916 257.17600 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_506 C14:0,DC FA(2) 258.183725 529.35833 NA HMDB00872 NA NA 259.1916 257.17590 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_507 C14:0,OH FA(1) 244.204325 558.00000 NA NA NA NA 245.2122 243.19650 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_508 C14:0,OH FA(2) 244.204225 576.00000 NA NA NA NA 245.2121 243.19640 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_509 C14:1 FA(1) 226.193825 588.00000 NA HMDB02000 C08322 NA 227.2017 225.18600 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_510 C14:1 FA(2) 226.193825 600.00000 NA HMDB02000 C08322 NA 227.2017 225.18600 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_511 C14:1,OH FA(1) 242.188825 540.00000 NA NA NA NA 243.1967 241.18100 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_512 C14:1,OH FA(2) 242.188725 529.35833 NA NA NA NA 243.1966 241.18090 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_513 C14:2 FA 224.178225 564.00000 NA NA NA NA 225.1860 223.17040 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_514 C14:2,OH FA 240.173125 514.94090 NA NA NA NA 241.1809 239.16530 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_515 C15:0 FA 242.225225 630.00000 NA NA NA NA 243.2330 241.21740 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_516 C15:0,OH FA 258.220025 594.00000 NA NA NA NA 259.2278 257.21220 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_517 C15:1 FA 240.209425 606.00000 NA NA NA NA 241.2173 239.20160 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_518 C16:0,2OH FA 288.230525 612.00000 NA NA NA NA 289.2384 287.22270 iPOP Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_519 C16:0,DC FA(1) 286.215025 576.00000 NA HMDB00672 C19615 NA 287.2228 285.20720 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_520 C16:0,DC FA(2) 286.214925 552.00000 NA HMDB00672 C19615 NA 287.2228 285.20710 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_521 C16:0,OH FA(1) 272.235825 618.00000 NA HMDB31057 NA NA 273.2437 271.22800 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_522 C16:0,OH FA(2) 272.235725 576.00000 NA HMDB31057 NA NA 273.2436 271.22790 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_523 C16:1 FA 254.225025 618.00000 373-49-9 HMDB03229 C08362 NA 255.2329 253.21720 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_524 C16:1,OH FA(1) 270.220025 576.00000 NA NA NA NA 271.2278 269.21220 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_525 C16:1,OH FA(2) 270.220025 558.00000 NA NA NA NA 271.2278 269.21220 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_526 C16:2 FA 252.209425 600.00000 NA NA NA NA 253.2173 251.20160 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_527 C16:2,OH FA 268.204425 552.00000 NA NA NA NA 269.2122 267.19660 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_528 C16:3 FA 250.193725 588.00000 NA NA NA NA 251.2015 249.18590 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_529 C16:4 FA 248.178125 564.00000 NA NA NA NA 249.1859 247.17030 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_530 C17:0 FA(1) 270.256525 660.00000 NA NA NA NA 271.2643 269.24870 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_531 C17:0 FA(2) 266.224925 618.00000 NA NA NA NA 267.2328 265.21710 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_532 C17:1 FA 268.240825 636.00000 NA HMDB60038 NA NA 269.2486 267.23300 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_533 C18:0,DC FA(1) 314.246325 618.00000 NA HMDB00782 NA NA 315.2541 313.23850 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_534 C18:0,DC FA(2) 314.246425 546.00000 NA HMDB00782 NA NA 315.2543 313.23860 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_535 C18:0,DC FA(3) 314.246325 594.00000 NA HMDB00782 NA NA 315.2541 313.23850 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_536 C18:0,OH FA(1) 300.266925 612.00000 NA NA C03045 NA 301.2747 299.25910 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_537 C18:0,OH FA(2) 300.266925 636.00000 NA NA C03045 NA 301.2747 299.25910 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_538 C18:1,3OH FA 330.241425 479.10710 NA NA NA NA 331.2493 329.23360 iPOP Lipid Fatty Acid, Trihydroxy nRPLC
RPLC_539 C18:1,DC FA 312.230825 588.00000 NA NA NA NA 313.2387 311.22300 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_540 C18:1,OH FA(1) 298.251325 612.00000 NA NA NA NA 299.2591 297.24350 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_541 C18:1,OH FA(2) 298.251425 600.00000 NA NA NA NA 299.2593 297.24360 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_542 C18:2,DC FA 310.215125 564.00000 NA NA NA NA 311.2230 309.20730 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_543 C18:2,OH FA 296.235625 594.00000 NA NA NA NA 297.2434 295.22780 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_544 C18:3,OH FA(1) 294.220025 594.00000 NA NA NA NA 295.2278 293.21220 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_545 C18:3,OH FA(2) 294.220125 576.00000 NA NA NA NA 295.2280 293.21230 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_546 C18:3,OH FA(3) 294.220025 564.00000 NA NA NA NA 295.2278 293.21220 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_547 C18:4 FA 276.209525 600.00000 NA HMDB06547 C16300 NA 277.2174 275.20170 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_548 C19:0 FA(1) 298.287725 702.00000 NA HMDB00772 C16535 NA 299.2955 297.27990 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_549 C19:0 FA(2) 298.287525 672.00000 NA HMDB00772 C16535 NA 299.2953 297.27970 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_550 C19:1 FA 296.272025 666.00000 NA HMDB13622 NA NA 297.2799 295.26420 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_551 C20:0 FA 312.303525 684.00000 NA HMDB02212 C06425 NA 313.3114 311.29570 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_552 C20:0,2OH FA 344.293125 588.00000 120727-26-6 HMDB31923 NA NA 345.3010 343.28530 iPOP Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_553 C20:1 FA 310.287925 684.00000 5561-99-9 HMDB02231 C16526 NA 311.2957 309.28010 iPOP Lipid Long Chain Fatty Acid nRPLC
RPLC_554 C20:2 FA 308.272225 660.00000 5598-38-9 HMDB05060 C16525 NA 309.2801 307.26440 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_555 C20:2,OH FA 324.267025 624.00000 NA NA NA NA 325.2749 323.25920 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_556 C20:3 FA 306.256425 642.00000 1783-84-2 HMDB02925 C03242 NA 307.2643 305.24860 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_557 C20:3,OH FA(1) 322.251325 606.00000 NA NA NA NA 323.2591 321.24350 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_558 C20:3,OH FA(2) 322.251325 594.00000 NA NA NA NA 323.2591 321.24350 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_559 C20:4,DC FA 334.215125 461.16869 NA NA NA NA 335.2230 333.20730 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_560 C20:4,OH FA(1) 320.235625 600.00000 NA NA NA NA 321.2434 319.22780 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_561 C20:4,OH FA(2) 320.235625 588.00000 NA NA NA NA 321.2434 319.22780 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_562 C20:5 FA 302.225125 618.00000 10417-94-4 HMDB01999 C06428 NA 303.2330 301.21730 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_563 C22:2 FA 336.303525 702.00000 NA HMDB61714 NA NA 337.3114 335.29570 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_564 C22:3 FA 334.287725 672.00000 28845-86-5 HMDB02823 NA NA 335.2955 333.27990 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_565 C22:4 FA 332.272225 654.00000 NA HMDB02226 C16527 NA 333.2801 331.26440 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_566 C22:5 FA 330.256525 642.00000 24880-45-3 HMDB06528 C16513 NA 331.2643 329.24870 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_567 C24:4 FA 360.303525 690.00000 NA HMDB06246 NA NA 361.3114 359.29570 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_568 C24:5 FA 358.287925 672.00000 NA HMDB06322 NA NA 359.2957 357.28010 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_569 C24:6 FA 356.272125 654.00000 81247-23-6 HMDB02007 NA NA 357.2799 355.26430 iPOP Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_570 C25:0,OH FA 398.376425 690.00000 NA NA NA NA 399.3843 397.36860 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_571 C8:0,OH FA(1) 160.110425 311.12449 NA NA NA NA 161.1182 159.10260 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_572 C8:0,OH FA(2) 160.110525 335.19846 NA NA NA NA 161.1183 159.10270 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_573 C8:0,OH FA(3) 160.110425 232.70806 NA NA NA NA 161.1182 159.10260 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_574 C8:2,OH FA(1) 156.079125 220.62010 NA NA NA NA 157.0870 155.07130 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_575 C8:2,OH FA(2) 156.079125 299.07794 NA NA NA NA 157.0870 155.07130 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_576 C9:0,DC FA (Azelaic acid) 188.105425 329.18236 NA HMDB00784 C08261 NA 189.1132 187.09760 iPOP Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_577 C9:1,OH FA 172.110525 341.21297 NA NA NA NA 173.1183 171.10270 iPOP Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_578 LysoPE(16:1) 451.270225 570.00000 NA HMDB11474 NA NA 452.2781 450.26240 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_579 LysoPE(18:1) 479.301725 606.00000 NA HMDB11475 NA NA 480.3096 478.29390 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_580 LysoPE(20:0) 509.348225 636.00000 NA HMDB11481 NA NA 510.3560 508.34040 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_581 LysoPE(22:4) 529.316825 612.00000 NA HMDB11493 NA NA 530.3247 528.30900 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_582 LysoPE(22:5) 527.301725 594.00000 NA HMDB11494 NA NA 528.3095 526.29390 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_583 LysoPI(18:1) 598.312625 714.00000 NA HMDB61693 NA NA 599.3205 597.30480 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_584 LysoPI(20:4) 620.296625 678.00000 NA HMDB61690 NA NA 621.3044 619.28880 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_585 1-Methylxanthine 166.049625 117.61520 NA HMDB10738 C16358 NA 167.0574 165.04180 iPOP Xenobiotics Xanthine Metabolism nRPLC
RPLC_586 Dihydro-3-coumaric acid 166.063525 196.42507 NA NA C11457 NA 167.0713 165.05570 iPOP Xenobiotics Benzoate Metabolism nRPLC
RPLC_587 2-Hydroxyphenylacetate 152.047825 141.89306 NA HMDB00669 C05852 NA 153.0557 151.04000 iPOP Amino Acid Tyrosine Metabolism nRPLC
RPLC_588 Gentisic acid 154.027125 129.75731 490-79-9 HMDB00152 C00628 NA 155.0350 153.01930 iPOP Amino Acid Tyrosine Metabolism nRPLC
RPLC_589 L-?-Hydroxyisovaleric acid 118.063525 36.00000 NA HMDB00407 NA NA 119.0713 117.05570 iPOP Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_590 p-Cresol glucuronide 284.090025 147.95854 NA HMDB11686 NA NA 285.0978 283.08220 iPOP Amino Acid Tyrosine Metabolism nRPLC
RPLC_591 p-Cresol sulfate 188.014825 141.89306 NA HMDB0011635 NA NA 189.0226 187.00700 iPOP Amino Acid Tyrosine Metabolism nRPLC
RPLC_592 Phenol sulphate 173.999225 56.80904 NA HMDB60015 C00850 NA 175.0070 172.99140 iPOP Amino Acid Tyrosine Metabolism nRPLC
RPLC_593 Phenyllactate (PLA) 166.063425 141.89306 NA HMDB00779 C05607 NA 167.0712 165.05560 iPOP Amino Acid Phenylalanine Metabolism nRPLC
RPLC_594 Dihydroxyvitamin D3(1) 416.329525 684.00000 NA HMDB00430 NA NA 417.3374 415.32170 iPOP Cofactors and Vitamins Vitamin D Metabolism nRPLC
RPLC_595 Dihydroxyvitamin D3(2) 416.329525 654.00000 NA HMDB00430 NA NA 417.3374 415.32170 iPOP Cofactors and Vitamins Vitamin D Metabolism nRPLC
RPLC_596 gamma-CEHC 264.136725 413.26286 NA HMDB01931 NA NA 265.1445 263.12890 iPOP Cofactors and Vitamins Tocopherol Metabolism nRPLC
RPLC_597 16a-hydroxy DHEA 3-sulfate 384.161325 461.16869 NA NA NA NA 385.1692 383.15350 iPOP Lipid Androgenic Steroids nRPLC
RPLC_598 5alpha-Androstan-3alpha,17alpha-diol monosulfate(1) 372.195925 570.00000 NA NA NA NA 373.2038 371.18810 iPOP Lipid Androgenic Steroids nRPLC
RPLC_599 5alpha-Androstan-3alpha,17alpha-diol monosulfate(2) 372.196825 582.00000 NA NA NA NA 373.2047 371.18900 iPOP Lipid Androgenic Steroids nRPLC
RPLC_600 5alpha-Androstan-3alpha,17alpha-diol monosulfate(3) 372.196525 546.00000 NA NA NA NA 373.2043 371.18870 iPOP Lipid Androgenic Steroids nRPLC
RPLC_601 5alpha-Androstan-3alpha,17beta-diol 17-glucuronide(1) 468.271425 508.97258 NA NA NA NA 469.2792 467.26360 iPOP Lipid Androgenic Steroids nRPLC
RPLC_602 5alpha-Androstan-3alpha,17beta-diol 17-glucuronide(2) 468.272725 529.35833 NA NA NA NA 469.2806 467.26490 iPOP Lipid Androgenic Steroids nRPLC
RPLC_603 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 430.308625 618.00000 NA HMDB12458 C17337 NA 431.3164 429.30080 iPOP Lipid Sterol nRPLC
RPLC_604 Androsterone glucuronide(1) 466.256725 520.90762 1852-43-3 HMDB02829 C11135 NA 467.2645 465.24890 iPOP Lipid Androgenic Steroids nRPLC
RPLC_605 Androsterone glucuronide(2) 466.256825 503.00267 1852-43-3 HMDB02829 C11135 NA 467.2647 465.24900 iPOP Lipid Androgenic Steroids nRPLC
RPLC_606 Androsterone sulfate(1) 370.181925 570.00000 2479-86-9 HMDB02759 NA NA 371.1898 369.17410 iPOP Lipid Androgenic Steroids nRPLC
RPLC_607 Androsterone sulfate(2) 370.180725 534.00000 2479-86-9 HMDB02759 NA NA 371.1886 369.17290 iPOP Lipid Androgenic Steroids nRPLC
RPLC_608 Chenodeoxycholic acid glycine conjugate(1) 449.314725 564.00000 640-79-9 HMDB00637 C05466 NA 450.3225 448.30690 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_609 Chenodeoxycholic acid glycine conjugate(2) 449.314525 520.90762 640-79-9 HMDB00637 C05466 NA 450.3223 448.30670 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_610 Chenodeoxycholic Acid(1) 392.293425 588.00000 NA HMDB0000518 NA NA 393.3012 391.28560 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_611 Chenodeoxycholic Acid(2) 392.293425 570.00000 NA HMDB0000518 NA NA 393.3012 391.28560 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_612 Chenodeoxycholic Acid(3) 392.293425 552.00000 NA HMDB0000518 NA NA 393.3012 391.28560 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_613 Cholic Acid 408.288225 552.00000 NA HMDB0000619 NA NA 409.2960 407.28040 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_614 Dehydroisoandrosterone sulfate (DHEA-S)(1) 368.166325 534.00000 NA HMDB01032 C04555 NA 369.1741 367.15850 iPOP Lipid Androgenic Steroids nRPLC
RPLC_615 Dehydroisoandrosterone sulfate (DHEA-S)(2) 368.166025 526.87275 NA HMDB01032 C04555 NA 369.1739 367.15820 iPOP Lipid Androgenic Steroids nRPLC
RPLC_616 Glycocholic acid 465.309325 529.35833 475-31-0 HMDB00138 C01921 NA 466.3172 464.30150 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_617 LysoPG(18:0) 512.311725 618.00000 NA NA NA NA 513.3196 511.30390 iPOP Lipid Phospholipid Metabolism nRPLC
RPLC_618 MG(14:1)(1) 300.230625 576.00000 NA HMDB11531 NA NA 301.2385 299.22280 iPOP Lipid Monoacylglycerol nRPLC
RPLC_619 MG(14:1)(2) 300.230625 558.00000 NA HMDB11531 NA NA 301.2385 299.22280 iPOP Lipid Monoacylglycerol nRPLC
RPLC_620 MG(14:1)(3) 300.230525 594.00000 NA HMDB11531 NA NA 301.2384 299.22270 iPOP Lipid Monoacylglycerol nRPLC
RPLC_621 MG(15:0)(1) 316.261925 564.00000 NA HMDB11532 NA NA 317.2697 315.25410 iPOP Lipid Monoacylglycerol nRPLC
RPLC_622 MG(15:0)(2) 316.261925 552.00000 NA HMDB11532 NA NA 317.2697 315.25410 iPOP Lipid Monoacylglycerol nRPLC
RPLC_623 MG(15:0)(3) 316.261725 582.00000 NA HMDB11532 NA NA 317.2695 315.25390 iPOP Lipid Monoacylglycerol nRPLC
RPLC_624 MG(16:1) 328.261625 630.00000 NA HMDB11534 NA NA 329.2695 327.25380 iPOP Lipid Monoacylglycerol nRPLC
RPLC_625 MG(18:1) 356.293025 660.00000 NA HMDB11536 NA NA 357.3009 355.28520 iPOP Lipid Monoacylglycerol nRPLC
RPLC_626 MG(18:3) 352.261825 618.00000 NA HMDB11539 NA NA 353.2697 351.25400 iPOP Lipid Monoacylglycerol nRPLC
RPLC_627 MG(20:0) 386.339825 648.00000 NA HMDB11542 NA NA 387.3476 385.33200 iPOP Lipid Monoacylglycerol nRPLC
RPLC_628 MG(20:4)(1) 378.277425 630.00000 53847-30-6 HMDB04666 NA NA 379.2853 377.26960 iPOP Lipid Monoacylglycerol nRPLC
RPLC_629 MG(20:4)(2) 378.277625 552.00000 53847-30-6 HMDB04666 NA NA 379.2855 377.26980 iPOP Lipid Monoacylglycerol nRPLC
RPLC_630 MG(20:5) 376.261825 612.00000 NA HMDB11550 NA NA 377.2697 375.25400 iPOP Lipid Monoacylglycerol nRPLC
RPLC_631 MG(22:2) 410.340025 672.00000 NA HMDB11553 NA NA 411.3478 409.33220 iPOP Lipid Monoacylglycerol nRPLC
RPLC_632 MG(24:0)(1) 442.402525 678.00000 NA HMDB11558 NA NA 443.4103 441.39470 iPOP Lipid Monoacylglycerol nRPLC
RPLC_633 MG(24:0)(2) 442.402825 672.00000 NA HMDB11558 NA NA 443.4106 441.39500 iPOP Lipid Monoacylglycerol nRPLC
RPLC_634 MG(24:1) 440.387025 666.00000 NA HMDB11559 NA NA 441.3949 439.37920 iPOP Lipid Monoacylglycerol nRPLC
RPLC_635 Palmitoylglycine 313.262425 624.00000 158305-64-7 HMDB13034 NA NA 314.2702 312.25460 iPOP Lipid Fatty Acid Metabolism(Acyl Glycine) nRPLC
RPLC_636 Pregnanediol-3-glucuronide 496.304025 546.00000 NA HMDB10318 C03033 NA 497.3118 495.29620 iPOP Lipid Progestin Steroids nRPLC
RPLC_637 Pregnanolone sulfate 398.213225 576.00000 NA NA NA NA 399.2210 397.20540 iPOP Lipid Progestin Steroids nRPLC
RPLC_638 Pregnenolone sulfate 396.197525 600.00000 1247-64-9 HMDB00774 NA NA 397.2054 395.18970 iPOP Lipid Progestin Steroids nRPLC
RPLC_639 Sulfolithocholic acid 456.255025 660.00000 34669-57-3 HMDB00907 NA NA 457.2629 455.24720 iPOP Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_640 Sulfolithocholylglycine 513.276125 648.00000 15324-64-8 HMDB02639 C11301 NA 514.2840 512.26830 iPOP Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_641 Taurocholic acid(1) 515.291625 576.00000 81-24-3 HMDB00036 C05122 NA 516.2994 514.28380 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_642 Taurocholic acid(2) 515.293125 529.35833 81-24-3 HMDB00036 C05122 NA 516.3009 514.28530 iPOP Lipid Primary Bile Acid Metabolism nRPLC
RPLC_643 Tauroursodeoxycholic acid 499.297025 618.00000 14605-22-2 HMDB00874 NA NA 500.3048 498.28920 iPOP Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_644 Tetrahydroaldosterone-3-glucuronide(1) 540.257225 425.24888 20605-81-6 HMDB10357 NA NA 541.2650 539.24940 iPOP Lipid Androgenic Steroids nRPLC
RPLC_645 Tetrahydroaldosterone-3-glucuronide(2) 540.256725 529.35833 20605-81-6 HMDB10357 NA NA 541.2645 539.24890 iPOP Lipid Androgenic Steroids nRPLC
RPLC_646 Tetrahydrocortisol 366.241125 582.00000 53-02-1 HMDB00949 C05472 NA 367.2489 365.23330 iPOP Lipid Androgenic Steroids nRPLC
RPLC_647 N6-Carbamoyl-L-threonyladenosine 412.134825 220.62010 NA HMDB41623 NA NA 413.1427 411.12700 iPOP Nucleotide Purine Metabolism, Adenine containing nRPLC
RPLC_648 gamma-glutamylhistidine 284.116625 576.00000 NA NA NA NA 285.1245 283.10880 iPOP Peptide Gamma-glutamyl Amino Acid nRPLC
RPLC_649 3-Phenylpropionate (hydrocinnamate) 150.068525 280.99618 NA HMDB00764 C05629 NA 151.0763 149.06070 iPOP Xenobiotics Benzoate Metabolism nRPLC
RPLC_650 4-Methylcatechol sulfate 204.009825 117.61520 NA NA NA NA 205.0177 203.00200 iPOP Xenobiotics Benzoate Metabolism nRPLC
RPLC_651 Cinnamoylglycine 205.074425 262.90008 16534-24-0 HMDB11621 NA NA 206.0822 204.06660 iPOP Xenobiotics Food Component/Plant nRPLC
RPLC_652 eugenol sulfate 244.040925 329.18236 NA NA NA NA 245.0488 243.03310 iPOP Xenobiotics Food Component/Plant nRPLC
RPLC_653 methyl-4-hydroxybenzoate sulfate 232.004625 250.82805 NA NA NA NA 233.0125 230.99680 iPOP Xenobiotics Benzoate Metabolism nRPLC
RPLC_654 Phenylbutyric acid 164.084325 449.20179 90-27-7 HMDB00329 NA NA 165.0922 163.07650 iPOP Xenobiotics Benzoate Metabolism nRPLC
RPLC_655 Thyroxine 776.682675 426.00000 51-48-9 HMDB01918 C01829 NA 777.6905 775.67485 iPOP_Exercise Amino Acid Tyrosine Metabolism pRPLC
RPLC_656 Nicotinamide 122.047275 54.00000 0 HMDB01406 C00153 NA 123.0551 121.03945 iPOP_Exercise Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism pRPLC
RPLC_657 N1-Methyl-2-pyridone-5-carboxamide 152.057875 66.00000 NA HMDB04193 C05842 NA 153.0657 151.05005 iPOP_Exercise Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism pRPLC
RPLC_658 Retinol (Vitamin A) 268.217975 618.00000 NA HMDB00305 C00473 NA 269.2258 267.21015 iPOP_Exercise Cofactors and Vitamins Vitamin A Metabolism pRPLC
RPLC_659 Biliverdin 582.245675 642.00000 114-25-0 HMDB01008 C00500 NA 583.2535 581.23785 iPOP_Exercise Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism pRPLC
RPLC_660 C5:0 AC (2-methylbutyrylcarnitine|isovalerylcarnitine) 245.161475 108.00000 31023-25-3 HMDB00378 NA NA 246.1693 244.15365 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_661 C6:0 AC (Hexanoylcarnitine) 259.177075 192.00000 6418-78-6 HMDB00705 NA NA 260.1849 258.16925 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_662 C8:1 AC (Octenoylcarnitine) 285.192575 252.00000 NA HMDB13324 NA NA 286.2004 284.18475 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_663 C8:0 AC (L-Octanoylcarnitine) 287.208275 306.00000 25243-95-2 HMDB00791 C02838 NA 288.2161 286.20045 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_664 C9:0 AC (Nonanoylcarnitine) 301.223875 330.00000 NA HMDB13288 NA NA 302.2317 300.21605 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_665 Sphinganine 301.296575 504.00000 764-22-7 HMDB00269 C00836 NA 302.3044 300.28875 iPOP_Exercise Lipid Sphingolipid Metabolism pRPLC
RPLC_666 C10:3 AC (Decatrenoylcarnitine) 309.192475 300.00000 NA NA NA NA 310.2003 308.18465 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_667 Oleoyl Ethyl Amide 309.301775 654.00000 NA NA NA NA 310.3096 308.29395 iPOP_Exercise Lipid Fatty Acid, Amide pRPLC
RPLC_668 C10:2 AC (Decadienoylcarnitine) 311.208075 324.00000 NA HMDB13325 NA NA 312.2159 310.20025 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_669 C10:1 AC (Decenoylcarnitine) 313.223775 354.00000 NA HMDB13205 NA NA 314.2316 312.21595 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_670 C10:0 AC (Decanoylcarnitine) 315.239475 396.00000 1492-27-9 HMDB00651 NA NA 316.2473 314.23165 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_671 Allopregnanolone 318.254375 654.00000 516-54-1 HMDB01449 C13712 NA 319.2622 317.24655 iPOP_Exercise Lipid Progestin Steroids pRPLC
RPLC_672 C11:0 AC (Undecanoylcarnitine) 329.255075 420.00000 NA HMDB13321 NA NA 330.2629 328.24725 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_673 C10:0,OH AC (Hydroxydecanoyl carnitine) 331.234175 318.00000 NA HMDB61636 0 NA 332.2420 330.22635 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_674 C12:1 AC (Dodecenoylcarnitine) 341.254975 426.00000 NA HMDB13326 NA NA 342.2628 340.24715 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_675 C12:0 AC (Dodecanoylcarnitine) 343.270575 462.00000 25518-54-1 HMDB02250 NA NA 344.2784 342.26275 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_676 Deoxycortisol 346.212775 408.00000 0 HMDB04030 C05497 NA 347.2206 345.20495 iPOP_Exercise Lipid Corticosteroids pRPLC
RPLC_677 C16 Sphingosine 1-phosphate 351.215875 504.00000 NA HMDB60061 NA NA 352.2237 350.20805 iPOP_Exercise Lipid Sphingolipid Metabolism pRPLC
RPLC_678 Hydroxy-cholenoic acid 356.269975 576.00000 NA HMDB00308 NA NA 357.2778 355.26215 iPOP_Exercise Lipid Secondary Bile Acid Metabolism pRPLC
RPLC_679 Cortisol 362.207675 414.00000 50-23-7 HMDB00063 C00735 NA 363.2155 361.19985 iPOP_Exercise Lipid Corticosteroids pRPLC
RPLC_680 Tetrahydrocortisone 364.223075 408.00000 53-05-4 HMDB00903 NA NA 365.2309 363.21525 iPOP_Exercise Lipid Corticosteroids pRPLC
RPLC_681 C14:2 AC (Tetradecadiencarnitine) 367.270475 456.00000 NA HMDB13331 NA NA 368.2783 366.26265 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_682 C14:1 AC (Tetradecenoylcarnitine) 369.286175 486.00000 835598-21-5 HMDB02014 NA NA 370.2940 368.27835 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_683 C18 Sphingosine 1-phosphate 379.247075 552.00000 26993-30-6 HMDB00277 C06124 NA 380.2549 378.23925 iPOP_Exercise Lipid Sphingolipid Metabolism pRPLC
RPLC_684 Sphinganine 1-phosphate 381.262975 564.00000 19794-97-9 HMDB01383 C01120 NA 382.2708 380.25515 iPOP_Exercise Lipid Sphingolipid Metabolism pRPLC
RPLC_685 C14:1,OH AC (Hydroxy-tetradecenoylcarnitine) 385.281075 444.00000 NA HMDB13330 0 NA 386.2889 384.27325 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_686 C14:0,OH AC (Hydroxymyristoylcarnitine) 387.296675 474.00000 0 HMDB13166 0 NA 388.3045 386.28885 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_687 C16:2 AC (Hexadecadienoylcarnitine) 395.301875 498.00000 NA HMDB13334 0 NA 396.3097 394.29405 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_688 C16:1 AC (Hexadecenoyl carnitine) 397.317475 528.00000 NA HMDB06317 NA NA 398.3253 396.30965 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_689 C16:0 AC (L-Palmitoylcarnitine) 399.333075 558.00000 0 NA NA NA 400.3409 398.32525 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_690 C18:2 AC (Linoleyl carnitine) 423.333075 546.00000 NA HMDB06461 NA NA 424.3409 422.32525 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_691 C18:1 AC (Oleoylcarnitine) 425.348875 570.00000 38677-66-6 HMDB05065 NA NA 426.3567 424.34105 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_692 C18:0 AC (Stearoylcarnitine) 427.364175 594.00000 1976-27-8 HMDB00848 0 NA 428.3720 426.35635 iPOP_Exercise Lipid Fatty Acid Metabolism(Acyl Carnitine) pRPLC
RPLC_693 LysoPE(P-16:0) 437.288975 600.00000 NA HMDB11152 NA NA 438.2968 436.28115 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_694 LysoPE(16:1) 451.268175 558.00000 NA HMDB11474 NA NA 452.2760 450.26035 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_695 LysoPE(16:0) 453.284175 588.00000 NA HMDB11473 NA NA 454.2920 452.27635 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_696 6-Dehydrotestosterone glucuronide 462.223675 522.00000 NA HMDB10337 C03033 NA 463.2315 461.21585 iPOP_Exercise Lipid Androgenic Steroids pRPLC
RPLC_697 LysoPC(14:0) 467.299475 552.00000 NA HMDB10379 C04230 NA 468.3073 466.29165 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_698 LysoPE(18:3) 475.267575 558.00000 NA HMDB11478 NA NA 476.2754 474.25975 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_699 LysoPE(18:2) 477.283975 576.00000 NA HMDB11477 NA NA 478.2918 476.27615 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_700 LysoPE(18:1) 479.299975 594.00000 NA HMDB11475 NA NA 480.3078 478.29215 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_701 LysoPC(P-16:0) 479.335975 606.00000 NA HMDB10407 C04230 NA 480.3438 478.32815 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_702 LysoPE(18:0) 481.315175 618.00000 NA HMDB11129 NA NA 482.3230 480.30735 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_703 LysoPC(15:0) 481.315275 576.00000 NA HMDB10381 C04230 NA 482.3231 480.30745 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_704 LysoPC(16:1) 493.315275 564.00000 NA HMDB10383 C04230 NA 494.3231 492.30745 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_705 LysoPC(16:0) 495.330875 594.00000 NA HMDB10382 C04230 NA 496.3387 494.32305 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_706 LysoPE(20:5) 499.268075 558.00000 NA HMDB11489 NA NA 500.2759 498.26025 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_707 LysoPE(20:4) 501.284075 576.00000 NA HMDB11487 NA NA 502.2919 500.27625 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_708 LysoPE(20:3) 503.299675 588.00000 NA HMDB11484 NA NA 504.3075 502.29185 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_709 LysoPC(P-18:0) 507.367275 618.00000 NA HMDB13122 C04230 NA 508.3751 506.35945 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_710 LysoPC(17:0) 509.346975 612.00000 NA HMDB12108 C04230 NA 510.3548 508.33915 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_711 LysoPC(O-18:0) 509.382975 648.00000 NA HMDB11149 C04317 NA 510.3908 508.37515 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_712 LysoPC(18:3) 517.315275 564.00000 NA HMDB10387 C04230 NA 518.3231 516.30745 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_713 LysoPC(18:2) 519.331075 582.00000 NA HMDB10386 C04230 NA 520.3389 518.32325 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_714 LysoPC(18:1) 521.346775 606.00000 3542-29-8 HMDB02815 C04230 NA 522.3546 520.33895 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_715 LysoPC(18:0) 523.362575 630.00000 5655-17-4 HMDB10384 C04230 NA 524.3704 522.35475 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_716 LysoPE(22:6) 525.283675 576.00000 NA HMDB11496 NA NA 526.2915 524.27585 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_717 LysoPE(22:0) 537.377875 642.00000 NA HMDB11490 NA NA 538.3857 536.37005 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_718 LysoPC(20:5) 541.315275 564.00000 NA HMDB10397 C04230 NA 542.3231 540.30745 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_719 LysoPC(20:4) 543.331175 582.00000 NA HMDB10395 C04230 NA 544.3390 542.32335 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_720 LysoPC(20:3) 545.346775 594.00000 NA HMDB10393 C04230 NA 546.3546 544.33895 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_721 LysoPC(20:2) 547.362475 618.00000 NA HMDB10392 C04230 NA 548.3703 546.35465 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_722 LysoPC(20:1) 549.377675 636.00000 NA HMDB10391 C04230 NA 550.3855 548.36985 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_723 LysoPC(20:0) 551.393775 660.00000 NA HMDB10390 C04230 NA 552.4016 550.38595 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_724 LysoPC(22:6) 567.330075 582.00000 NA HMDB10404 C04230 NA 568.3379 566.32225 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_725 LysoPC(22:5) 569.345975 594.00000 NA HMDB10402 C04230 NA 570.3538 568.33815 iPOP_Exercise Lipid Phospholipid Metabolism pRPLC
RPLC_726 7-Methylguanine 165.064375 66.00000 578-76-7 HMDB00897 C02242 NA 166.0722 164.05655 iPOP_Exercise Nucleotide Purine Metabolism, Guanine containing pRPLC
RPLC_727 gamma-glutamylphenylalanine 294.119975 66.00000 NA HMDB00594 NA NA 295.1278 293.11215 iPOP_Exercise Peptide Gamma-glutamyl Amino Acid pRPLC
RPLC_728 2-Piperidinone 99.067775 60.00000 NA HMDB11749 NA NA 100.0756 98.05995 iPOP_Exercise Xenobiotics Food Component/Plant pRPLC
RPLC_729 Amino-Hydroxy-benzoic acid 153.041875 90.00000 0 HMDB01476 C00632 NA 154.0497 152.03405 iPOP_Exercise Xenobiotics Benzoate Metabolism pRPLC
RPLC_730 S-Allylcysteine 161.050375 30.00000 21593-77-1 HMDB34323 C16759 NA 162.0582 160.04255 iPOP_Exercise Xenobiotics Food Component/Plant pRPLC
RPLC_731 Theobromine 180.063775 180.00000 83-67-0 HMDB02825 C07480 NA 181.0716 179.05595 iPOP_Exercise Xenobiotics Xanthine Metabolism pRPLC
RPLC_732 Theophylline 180.063775 192.00000 611-59-6 HMDB01889 C07130 NA 181.0716 179.05595 iPOP_Exercise Xenobiotics Xanthine Metabolism pRPLC
RPLC_733 Caffeine 194.079375 264.00000 58-08-2 HMDB01847 C07481 NA 195.0872 193.07155 iPOP_Exercise Xenobiotics Xanthine Metabolism pRPLC
RPLC_734 Dihydroferulic acid 4-sulfate 276.029575 294.00000 NA HMDB41724 NA NA 277.0374 275.02175 iPOP_Exercise Xenobiotics Food Component/Plant pRPLC
RPLC_735 Piperine(1) 285.135175 492.00000 30511-76-3 HMDB29377 C03882 NA 286.1430 284.12735 iPOP_Exercise Xenobiotics Food Component/Plant pRPLC
RPLC_736 Piperine(2) 285.135175 504.00000 30511-76-3 HMDB29377 C03882 NA 286.1430 284.12735 iPOP_Exercise Xenobiotics Food Component/Plant pRPLC
RPLC_737 L-a-Hydroxyisovaleric acid 118.063625 42.00000 NA HMDB00407 NA NA 119.0714 117.05580 iPOP_Exercise Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_738 4-methyl-2-oxopentanoate|3-Methyl-2-oxovaleric acid 130.063625 48.00000 NA HMDB00695|HMDB03736 C00233|C00671 NA 131.0714 129.05580 iPOP_Exercise Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_739 (S)-(-)-2-Hydroxyisocaproic acid 132.079225 84.00000 NA HMDB0000746 NA NA 133.0871 131.07140 iPOP_Exercise Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_740 Phenyllactate (PLA) 166.063425 126.00000 NA HMDB00779 C05607 NA 167.0712 165.05560 iPOP_Exercise Amino Acid Phenylalanine Metabolism nRPLC
RPLC_741 N-Acetylleucine|N-Acetylisoleucine 173.105825 156.00000 NA HMDB11756|HMDB61684 |C02710 NA 174.1137 172.09800 iPOP_Exercise Amino Acid Leucine, Isoleucine and Valine Metabolism nRPLC
RPLC_742 Phenol sulphate 173.999025 48.00000 NA HMDB60015 C00850 NA 175.0068 172.99120 iPOP_Exercise Amino Acid Tyrosine Metabolism nRPLC
RPLC_743 p-Cresol sulfate 188.014625 114.00000 NA HMDB0011635 NA NA 189.0224 187.00680 iPOP_Exercise Amino Acid Tyrosine Metabolism nRPLC
RPLC_744 Kynurenic acid 189.042925 168.00000 492-27-3 HMDB00715 C01717 NA 190.0507 188.03510 iPOP_Exercise Amino Acid Tryptophan Metabolism nRPLC
RPLC_745 N-Acetyl-L-phenylalanine 207.089825 192.00000 2018-61-3 HMDB00512 C03519 NA 208.0976 206.08200 iPOP_Exercise Amino Acid Phenylalanine Metabolism nRPLC
RPLC_746 p-Cresol glucuronide 284.089325 126.00000 NA HMDB11686 NA NA 285.0971 283.08150 iPOP_Exercise Amino Acid Tyrosine Metabolism nRPLC
RPLC_747 Pyridoxic acid 183.053625 54.00000 82-82-6 HMDB00017 C00847 NA 184.0615 182.04580 iPOP_Exercise Cofactors and Vitamins Vitamin B6 Metabolism nRPLC
RPLC_748 gamma-CEHC 264.136125 396.00000 NA HMDB01931 NA NA 265.1440 263.12830 iPOP_Exercise Cofactors and Vitamins Tocopherol Metabolism nRPLC
RPLC_749 C8:2,OH FA (Hydroxy-octadienoic acid) 156.079225 198.00000 NA HMDB31101 NA NA 157.0871 155.07140 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_750 C8:1,OH FA (Hydroxy-octenoic acid) 158.094725 282.00000 0 0 0 NA 159.1026 157.08690 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_751 C8:0,OH FA(1) (Hydroxyoctanoic acid) 160.110425 294.00000 NA HMDB00486 NA NA 161.1182 159.10260 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_752 C8:0,OH FA(2) (Hydroxyoctanoic acid) 160.110425 318.00000 NA HMDB00486 NA NA 161.1182 159.10260 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_753 C10:3 FA (Decatrienoic acid) 166.099825 420.00000 NA NA NA NA 167.1077 165.09200 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_754 C10:2 FA (Decadienoic acid) 168.115525 420.00000 NA NA NA NA 169.1233 167.10770 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_755 C10:1 FA (Decenoic acid) 170.131225 468.00000 57602-94-5 HMDB04980 NA NA 171.1390 169.12340 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_756 C9:1,OH FA (Hydroxy-nonenoic acid) 172.110525 330.00000 NA NA NA NA 173.1183 171.10270 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_757 C10:2,OH FA (Hydroxy-decadienoic acid) 184.110325 342.00000 NA NA NA NA 185.1182 183.10250 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_758 C11:1 FA (Undecenoic acid) 184.146725 498.00000 NA HMDB33724 C13910 NA 185.1546 183.13890 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_759 C10:1,OH FA (Hydroxy-decenoic acid) 186.126025 396.00000 NA HMDB39533 NA NA 187.1338 185.11820 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_760 C9:0,DC FA (Azelaic acid) 188.105325 312.00000 NA HMDB00784 C08261 NA 189.1131 187.09750 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_761 C10:0,OH FA(1) (Hydroxycapric acid) 188.141625 420.00000 NA HMDB02203 NA NA 189.1495 187.13380 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_762 C10:0,OH FA(2) (Hydroxycapric acid) 188.141625 438.00000 NA HMDB02203 NA NA 189.1495 187.13380 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_763 C12:2 FA (Dodecadienoic acid) 196.146625 510.00000 NA NA NA NA 197.1544 195.13880 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_764 C12:1 FA(1) (Dodecenoic acid) 198.162425 528.00000 NA HMDB00529 NA NA 199.1703 197.15460 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_765 C12:1 FA(2) (Dodecenoic acid) 198.162425 540.00000 NA HMDB00529 NA NA 199.1703 197.15460 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_766 C10:1,DC FA (Decenedicarboxylic acid) 200.105325 324.00000 72879-22-2 HMDB00603 NA NA 201.1131 199.09750 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_767 C12:0 FA (Dodecanoic acid) 200.178025 558.00000 143-07-7 HMDB00638 C02679 NA 201.1858 199.17020 iPOP_Exercise Lipid Medium Chain Fatty Acid nRPLC
RPLC_768 C10:0,DC FA (Sebacic acid) 202.120925 372.00000 111-20-6 HMDB00792 C08277 NA 203.1287 201.11310 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_769 C12:3,OH FA(1) (Hydroxy-dodecatrienoic acid) 210.126025 378.00000 NA NA NA NA 211.1338 209.11820 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_770 C12:3,OH FA(2) (Hydroxy-dodecatrienoic acid) 210.126025 480.00000 NA NA NA NA 211.1338 209.11820 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_771 C12:2,OH FA (Hydro-dodecadienoic acid) 212.141625 606.00000 NA NA NA NA 213.1495 211.13380 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_772 C13:1 FA (Tridecenoic acid) 212.178125 558.00000 NA NA NA NA 213.1859 211.17030 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_773 C12:1, OH FA (Hydroxy-dodecenoic acid) 214.157325 462.00000 NA NA NA NA 215.1652 213.14950 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_774 C13:0 FA (Tridecanoic acid) 214.193625 576.00000 0 HMDB00910 C17076 NA 215.2014 213.18580 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_775 C11:0,DC FA (Undecanedioic acid) 216.136325 414.00000 1852-04-6 HMDB00888 NA NA 217.1441 215.12850 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_776 C12:0,OH FA (Hydroxydodecanoic acid) 216.172825 492.00000 NA HMDB00387 NA NA 217.1807 215.16500 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_777 C14:1 FA (Tetradecenoic acid) 226.193525 576.00000 NA HMDB02000 C08322 NA 227.2013 225.18570 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_778 C12:1,DC FA(2) (Traumatic acid) 228.136425 426.00000 6402-36-4 HMDB00933 C16308 NA 229.1442 227.12860 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_779 C12:1,DC FA(1) (Traumatic acid) 228.136525 408.00000 6402-36-4 HMDB00933 C16308 NA 229.1444 227.12870 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_780 C14:0 FA (Myristic acid) 228.209225 600.00000 544-63-8 HMDB00806 C06424 NA 229.2171 227.20140 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_781 C12:0,DC FA(1) (Dodecanedicarboxylic acid) 230.151925 438.00000 NA HMDB00623 C02678 NA 231.1598 229.14410 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_782 C12:0,DC FA(2) (Dodecanedicarboxylic acid) 230.151925 456.00000 NA HMDB00623 C02678 NA 231.1598 229.14410 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_783 C15:3 FA (Pentadecatrienoic acid) 236.177825 558.00000 NA NA NA NA 237.1857 235.17000 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_784 C14:3,OH FA (Hydroxy-tetradecatrienoic acid) 238.157125 528.00000 0 0 0 NA 239.1650 237.14930 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_785 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 240.099925 420.00000 NA HMDB61112 NA NA 241.1078 239.09210 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_786 C14:2,OH FA (Hydroxy-tetradecadienoic acid) 240.172725 498.00000 NA NA NA NA 241.1806 239.16490 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_787 C15:1 FA (Pentadecenoic acid) 240.209125 600.00000 NA HMDB29765 NA NA 241.2169 239.20130 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_788 C14:1,OH FA (Hydroxy-tetradecenoic acid) 242.188425 528.00000 NA NA NA NA 243.1962 241.18060 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_789 C15:0 FA (Pentadecanoic acid) 242.224825 618.00000 1002-84-2 HMDB00826 C16537 NA 243.2327 241.21700 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_790 C13:0,DC FA(1) (Tridecanedicarboxylic acid) 244.167525 462.00000 NA HMDB02327 NA NA 245.1754 243.15970 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_791 C13:0,DC FA(2) (Tridecanedicarboxylic acid) 244.167525 480.00000 NA HMDB02327 NA NA 245.1754 243.15970 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_792 C13:0,DC FA(3) (Tridecanedicarboxylic acid) 244.167525 492.00000 NA HMDB02327 NA NA 245.1754 243.15970 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_793 C14:0,OH FA (Hydroxy-myristic acid) 244.203925 552.00000 2507-55-3 HMDB02261 NA NA 245.2117 243.19610 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_794 C16:4 FA (Hexadecatetraenoic acid) 248.177725 558.00000 NA NA NA NA 249.1856 247.16990 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_795 C16:3 FA (Hexadecatrienoic acid) 250.193425 576.00000 NA NA NA NA 251.2012 249.18560 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_796 C16:2 FA (Hexadecadienoic acid) 252.209025 588.00000 NA HMDB00477 NA NA 253.2168 251.20120 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_797 C16:1 FA (Palmitoleic acid) 254.224625 612.00000 373-49-9 HMDB03229 C08362 NA 255.2325 253.21680 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_798 C14:2,2OH FA (Dihydro-tetradecadienoic acid) 256.167525 480.00000 NA NA NA NA 257.1753 255.15970 iPOP_Exercise Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_799 C16:0 FA (Palmitic acid) 256.240225 636.00000 57-10-3 HMDB00220 C00249 NA 257.2480 255.23240 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_800 C14:0,DC FA(1) (Tetradecanedicarboxylic acid) 258.183225 498.00000 NA HMDB00872 NA NA 259.1911 257.17540 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_801 C14:0,DC FA(2) (Tetradecanedicarboxylic acid) 258.183225 516.00000 NA HMDB00872 NA NA 259.1911 257.17540 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_802 C15:0,OH FA (Hydroxy-pentadecanoic acid) 258.219625 588.00000 NA NA NA NA 259.2274 257.21180 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_803 Lauryl sulfate 266.155125 600.00000 0 0 0 NA 267.1630 265.14730 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_804 C16:2,OH FA (Hydroxy-hexadecadienoic acid) 268.203825 540.00000 NA NA NA NA 269.2117 267.19600 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_805 C17:1 FA (Heptadecenoic acid) 268.240225 630.00000 NA HMDB60038 NA NA 269.2480 267.23240 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_806 C16:1,OH FA (Hydroxy-palmitoleic acid) 270.219525 570.00000 NA NA NA NA 271.2274 269.21170 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_807 C17:0 FA (Heptadecanoic acid) 270.255925 654.00000 NA HMDB02259 NA NA 271.2638 269.24810 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_808 C16:0,OH FA(1) (Hydroxy-hexadecanoic acid) 272.235125 576.00000 NA HMDB10734 NA NA 273.2430 271.22730 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_809 C16:0,OH FA(2) (Hydroxy-hexadecanoic acid) 272.235225 606.00000 NA HMDB10734 NA NA 273.2430 271.22740 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_810 C18:4 FA (Octadecatetraenoic acid) 276.208925 588.00000 NA HMDB06547 C16300 NA 277.2167 275.20110 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_811 C17:4,OH FA (Hydroxy-heptadecatetraenoic acid) 278.188025 504.00000 0 0 0 NA 279.1959 277.18020 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_812 C18:3 FA (Linolenic acid) 278.224325 606.00000 463-40-1 HMDB01388 C06427 NA 279.2321 277.21650 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_813 C17:3,OH FA (Hydroxy-septadecatrienoic acid) 280.194325 504.00000 0 0 0 NA 281.2022 279.18650 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_814 C16:0,DC FA (Hexadecanedicarboxylic acid) 286.214325 564.00000 NA HMDB00672 C19615 NA 287.2221 285.20650 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_815 C18:4,OH FA (Hydroxy-octadecatetraenoic acid) 292.203925 558.00000 0 0 0 NA 293.2117 291.19610 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_816 C18:3,OH FA (Hydroxylinolenic acid) 294.219525 564.00000 NA HMDB11108 NA NA 295.2274 293.21170 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_817 9-HODE(1) 296.235025 564.00000 NA HMDB04702 C14826 NA 297.2428 295.22720 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_818 9-HODE(2) 296.235025 582.00000 NA HMDB04702 C14826 NA 297.2428 295.22720 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_819 C19:1 FA (Nonadecaenoic acid) 296.271325 660.00000 NA HMDB13622 C00174 NA 297.2792 295.26350 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_820 C18:1,OH FA(2) (Hydroxy-oleic acid) 298.250625 606.00000 NA NA NA NA 299.2584 297.24280 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_821 C18:1,OH FA(1) (Hydroxy-oleic acid) 298.250625 588.00000 NA NA NA NA 299.2584 297.24280 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_822 C19:0 FA(1) (Nonadecanoic acid) 298.286925 660.00000 NA HMDB00772 C16535 NA 299.2948 297.27910 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_823 C19:0 FA(2) (Nonadecanoic acid) 298.287025 690.00000 NA HMDB00772 C16535 NA 299.2948 297.27920 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_824 C20:6 FA (Retinoic acid) 300.208825 576.00000 NA HMDB02369 C15493 NA 301.2167 299.20100 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_825 C18:0,OH FA (Hydroxy-octadecanoic acid) 300.266225 600.00000 NA HMDB10737 NA NA 301.2740 299.25840 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_826 C20:5 FA (Eicosapentaenoic acid) 302.224325 606.00000 10417-94-4 HMDB01999 C06428 NA 303.2321 301.21650 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_827 C20:4 FA (Arachidonic acid) 304.240025 624.00000 506-32-1 HMDB01043 C00219 NA 305.2479 303.23220 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_828 C20:3 FA (Eicosatrienoic acid) 306.255625 636.00000 1783-84-2 HMDB02925 C03242 NA 307.2634 305.24780 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_829 C20:2 FA (Eicosadienoic acid) 308.271525 654.00000 5598-38-9 HMDB05060 C16525 NA 309.2794 307.26370 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_830 C18:2,DC FA (Octadecadienedicarboxylic acid) 310.214425 558.00000 NA NA NA NA 311.2222 309.20660 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_831 C20:1 FA (Eicosenoic acid) 310.287125 672.00000 5561-99-9 HMDB02231 C16526 NA 311.2949 309.27930 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_832 C18:1,DC FA (Octadecenedicarboxylic acid) 312.230125 576.00000 NA NA NA NA 313.2380 311.22230 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_833 C20:0 FA (Arachidic acid) 312.302725 678.00000 NA HMDB02212 C06425 NA 313.3105 311.29490 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_834 C18:0,DC FA (Octadecanedicarboxylic acid) 314.245625 606.00000 NA HMDB00782 NA NA 315.2534 313.23780 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_835 C20:4,OH FA(2) (HETE) 320.235025 582.00000 NA HMDB10222 NA NA 321.2428 319.22720 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_836 C20:4,OH FA(1) (HETE) 320.235125 570.00000 NA HMDB10222 NA NA 321.2430 319.22730 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_837 C20:3,OH FA (Hydroxy-eicosatrienoic acid) 322.250725 600.00000 13-16-1 HMDB05045 NA NA 323.2586 321.24290 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_838 C20:2,OH FA (Hydroxy-eicosadienoic acid) 324.266325 618.00000 NA NA NA NA 325.2742 323.25850 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_839 C22:6 FA (Docosahexaenoic acid) 328.240025 624.00000 6217-54-5 HMDB02183 C06429 NA 329.2479 327.23220 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_840 C18:1,3OH FA (Trihydroxy-octadecenoic acid) 330.240525 462.00000 29907-57-1 HMDB04710 C14835 NA 331.2484 329.23270 iPOP_Exercise Lipid Fatty Acid, Trihydroxy nRPLC
RPLC_841 C22:5 FA (Docosapentaenoic acid) 330.255725 636.00000 24880-45-3 HMDB06528 C16513 NA 331.2636 329.24790 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_842 Hydroxyprogesterone 332.198625 414.00000 0 HMDB04031 C05498 NA 333.2065 331.19080 iPOP_Exercise Lipid Progestin Steroids nRPLC
RPLC_843 C22:4 FA (Adrenic acid) 332.271425 648.00000 NA HMDB02226 C16527 NA 333.2792 331.26360 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_844 C20:4,DC FA 334.214325 444.00000 NA NA NA NA 335.2221 333.20650 iPOP_Exercise Lipid Fatty Acid, Dicarboxylate nRPLC
RPLC_845 C22:3 FA (Docosatrienoic acid) 334.286925 666.00000 28845-86-5 HMDB02823 NA NA 335.2948 333.27910 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_846 C22:2 FA (Docosadienoic acid) 336.302825 690.00000 NA HMDB61714 NA NA 337.3107 335.29500 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_847 C22:1 FA (Catelaidic acid) 338.318425 720.00000 1002-96-6 HMDB02884 NA NA 339.3263 337.31060 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_848 C22:6,OH FA (Hydroxy-docosahexaenoic acid) 344.235025 576.00000 90780-52-2 HMDB10213 NA NA 345.2428 343.22720 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_849 C20:0,2OH FA (Dihydroxy-eicosanoic acid) 344.292525 582.00000 120727-26-6 HMDB31923 NA NA 345.3003 343.28470 iPOP_Exercise Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_850 Corticosterone 346.214225 570.00000 50-22-6 HMDB01547 C02140 NA 347.2221 345.20640 iPOP_Exercise Lipid Corticosteroids nRPLC
RPLC_851 C22:5,OH FA (Hydroxy-docosapentaenoic acid) 346.250625 600.00000 0 0 0 NA 347.2584 345.24280 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_852 C24:6 FA (Tetracosahexaenoic acid) 356.271625 648.00000 81247-23-6 HMDB02007 NA NA 357.2794 355.26380 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_853 C24:5 FA (Tetracosapentaenoic acid) 358.287025 660.00000 NA HMDB06322 NA NA 359.2948 357.27920 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_854 C24:4 FA (Tetracosatetraenoic acid) 360.302725 678.00000 NA HMDB06246 NA NA 361.3105 359.29490 iPOP_Exercise Lipid Polyunsaturated Fatty Acid (n3 and n6) nRPLC
RPLC_855 C22:4,2OH FA (Dihydro-docosatetraenoic acid) 364.261225 600.00000 0 0 0 NA 365.2690 363.25340 iPOP_Exercise Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_856 C24:1 FA (Nervonic acid) 366.349425 792.00000 506-37-6 HMDB02368 C08323 NA 367.3573 365.34160 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_857 Dehydroisoandrosterone sulfate (DHEA-S)(2) 368.165425 504.00000 NA HMDB01032 C04555 NA 369.1732 367.15760 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_858 Androsterone sulfate 370.180925 540.00000 2479-86-9 HMDB02759 NA NA 371.1888 369.17310 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_859 5alpha-Androstan-3alpha,17alpha-diol monosulfate 372.195825 558.00000 NA NA NA NA 373.2036 371.18800 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_860 16a-hydroxy DHEA 3-sulfate 384.160425 438.00000 NA NA NA NA 385.1683 383.15260 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_861 Chenodeoxycholic Acid(2) 392.292525 576.00000 NA HMDB0000518 NA NA 393.3003 391.28470 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_862 Chenodeoxycholic Acid(1) 392.292625 558.00000 NA HMDB0000518 NA NA 393.3005 391.28480 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_863 C24:3,2OH (Dihydroxy-Tetracosatrienoic acid) 394.308125 630.00000 NA NA NA NA 395.3159 393.30030 iPOP_Exercise Lipid Fatty Acid, Dihydroxy nRPLC
RPLC_864 Pregnenolone sulfate 396.196725 570.00000 1247-64-9 HMDB00774 NA NA 397.2045 395.18890 iPOP_Exercise Lipid Progestin Steroids nRPLC
RPLC_865 Pregnanolone sulfate 398.212525 558.00000 NA NA NA NA 399.2203 397.20470 iPOP_Exercise Lipid Progestin Steroids nRPLC
RPLC_866 C25:0,OH FA (Hydroxy-pentacosanoic acid) 398.375625 678.00000 NA NA NA NA 399.3834 397.36780 iPOP_Exercise Lipid Fatty Acid, Monohydroxy nRPLC
RPLC_867 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 400.228125 576.00000 0 0 0 NA 401.2360 399.22030 iPOP_Exercise Lipid Progestin Steroids nRPLC
RPLC_868 Cholic Acid 408.287225 540.00000 NA HMDB0000619 NA NA 409.2951 407.27940 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_869 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 430.307725 612.00000 NA HMDB12458 C17337 NA 431.3155 429.29990 iPOP_Exercise Lipid Sterol nRPLC
RPLC_870 LysoPE(15:0) 439.269525 528.00000 NA HMDB11472 NA NA 440.2774 438.26170 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_871 Chenodeoxycholic acid glycine conjugate 449.313825 552.00000 640-79-9 HMDB00637 C05466 NA 450.3216 448.30600 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_872 Sulfolithocholic acid 456.253925 648.00000 34669-57-3 HMDB00907 NA NA 457.2618 455.24610 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_873 Glycocholic acid 465.308425 516.00000 475-31-0 HMDB00138 C01921 NA 466.3163 464.30060 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_874 Androsterone glucuronide(1) 466.256025 480.00000 1852-43-3 HMDB02829 C11135 NA 467.2638 465.24820 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_875 Androsterone glucuronide(2) 466.256125 498.00000 1852-43-3 HMDB02829 C11135 NA 467.2640 465.24830 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_876 5alpha-Androstan-3alpha,17beta-diol 17-glucuronide(1) 468.271525 486.00000 NA NA NA NA 469.2794 467.26370 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_877 5alpha-Androstan-3alpha,17beta-diol 17-glucuronide(2) 468.271825 516.00000 NA NA NA NA 469.2797 467.26400 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_878 Chenodeoxycholic acid 3-sulfate(2) 472.249125 600.00000 59132-32-0 HMDB02586 NA NA 473.2570 471.24130 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_879 Chenodeoxycholic acid 3-sulfate(1) 472.249325 558.00000 59132-32-0 HMDB02586 NA NA 473.2572 471.24150 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_880 11-beta-Hydroxyandrosterone-3-glucuronide 482.251125 408.00000 NA HMDB10351 NA NA 483.2590 481.24330 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_881 Pregnanediol-3-glucuronide 496.303125 534.00000 NA HMDB10318 C03033 NA 497.3109 495.29530 iPOP_Exercise Lipid Progestin Steroids nRPLC
RPLC_882 Tauroursodeoxycholic acid 499.296225 600.00000 14605-22-2 HMDB00874 NA NA 500.3041 498.28840 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_883 LysoPE(20:2) 505.316625 582.00000 NA HMDB11483 NA NA 506.3245 504.30880 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_884 LysoPE(20:1) 507.331925 606.00000 NA HMDB11482 NA NA 508.3397 506.32410 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_885 LysoPE(20:0) 509.347425 630.00000 NA HMDB11481 NA NA 510.3553 508.33960 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_886 LysoPG(18:0) 512.310625 612.00000 NA NA NA NA 513.3184 511.30280 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_887 Taurocholic acid 515.291225 558.00000 81-24-3 HMDB00036 C05122 NA 516.2990 514.28340 iPOP_Exercise Lipid Primary Bile Acid Metabolism nRPLC
RPLC_888 LysoPE(22:5) 527.300925 588.00000 NA HMDB11494 NA NA 528.3088 526.29310 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_889 LysoPE(22:4) 529.316025 582.00000 NA HMDB11493 NA NA 530.3238 528.30820 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_890 Tetrahydroaldosterone-3-glucuronide 540.256425 408.00000 20605-81-6 HMDB10357 NA NA 541.2642 539.24860 iPOP_Exercise Lipid Androgenic Steroids nRPLC
RPLC_891 Tetrahydrocortisol glucuronide(1) 542.272325 396.00000 NA NA NA NA 543.2802 541.26450 iPOP_Exercise Lipid Corticosteroids nRPLC
RPLC_892 Tetrahydrocortisol glucuronide(2) 542.272325 426.00000 NA NA NA NA 543.2802 541.26450 iPOP_Exercise Lipid Corticosteroids nRPLC
RPLC_893 Cholesterol glucuronide 562.386425 720.00000 17435-78-8 HMDB10330 C03033 NA 563.3943 561.37860 iPOP_Exercise Lipid Sterol nRPLC
RPLC_894 Deoxycholic acid 3-glucuronide(3) 568.324325 564.00000 72504-58-6 HMDB02596 C03033 NA 569.3321 567.31650 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_895 Deoxycholic acid 3-glucuronide(1) 568.324425 522.00000 72504-58-6 HMDB02596 C03033 NA 569.3323 567.31660 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_896 Deoxycholic acid 3-glucuronide(2) 568.324425 540.00000 72504-58-6 HMDB02596 C03033 NA 569.3323 567.31660 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_897 LysoPI(18:1) 598.311225 678.00000 NA HMDB61693 NA NA 599.3190 597.30340 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_898 LysoPI(18:0) 600.327025 720.00000 0 HMDB0240261 0 NA 601.3348 599.31920 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_899 LysoPI(20:4) 620.295525 648.00000 NA HMDB61690 NA NA 621.3034 619.28770 iPOP_Exercise Lipid Phospholipid Metabolism nRPLC
RPLC_900 C14:2 FA (Tetradecadienoic acid) 224.177925 552.00000 NA HMDB00560 NA NA 225.1858 223.17010 iPOP_Exercise Lipid Long Chain Fatty Acid nRPLC
RPLC_901 Ketodeoxycholic acid(1) 390.276925 552.00000 5130-29-0 HMDB00328 NA NA 391.2847 389.26910 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_902 Ketodeoxycholic acid(2) 390.276925 564.00000 5130-29-0 HMDB00328 NA NA 391.2847 389.26910 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_903 Ketodeoxycholic acid(3) 390.277225 612.00000 5130-29-0 HMDB00328 NA NA 391.2851 389.26940 iPOP_Exercise Lipid Secondary Bile Acid Metabolism nRPLC
RPLC_904 N6-Carbamoyl-L-threonyladenosine 412.133825 204.00000 NA HMDB41623 NA NA 413.1417 411.12600 iPOP_Exercise Nucleotide Purine Metabolism, Adenine containing nRPLC
RPLC_905 gamma-glutamylhistidine 284.115825 636.00000 NA HMDB29151 NA NA 285.1236 283.10800 iPOP_Exercise Peptide Gamma-glutamyl Amino Acid nRPLC
RPLC_906 3-Phenylpropionate (hydrocinnamate) 150.068625 264.00000 NA HMDB00764 C05629 NA 151.0764 149.06080 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_907 Dihydroxybenzoic acid 154.027125 108.00000 303-07-1 HMDB13676 NA NA 155.0350 153.01930 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_908 Phenylbutyric acid 164.084325 432.00000 90-27-7 HMDB00329 NA NA 165.0922 163.07650 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_909 1-Methylxanthine 166.049525 102.00000 NA HMDB10738 C16358 NA 167.0574 165.04170 iPOP_Exercise Xenobiotics Xanthine Metabolism nRPLC
RPLC_910 Dihydro-3-coumaric acid 166.063425 180.00000 NA HMDB00375 C11457 NA 167.0712 165.05560 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_911 Catechol sulfate 189.993925 36.00000 NA HMDB59724 NA NA 191.0017 188.98610 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_912 Hydroxyhippurate 195.053425 168.00000 487-54-7 HMDB00840 C07588 NA 196.0613 194.04560 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_913 4-methylcatechol sulfate 204.009625 90.00000 NA NA NA NA 205.0174 203.00180 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_914 Cinnamoylglycine 205.074125 246.00000 16534-24-0 HMDB11621 NA NA 206.0820 204.06630 iPOP_Exercise Xenobiotics Food Component/Plant nRPLC
RPLC_915 Naproxen 230.094325 420.00000 22204-53-1 HMDB01923 C01517 NA 231.1021 229.08650 iPOP_Exercise Xenobiotics Drug nRPLC
RPLC_916 Methyl-4-hydroxybenzoate sulfate 232.004325 228.00000 NA NA NA NA 233.0121 230.99650 iPOP_Exercise Xenobiotics Benzoate Metabolism nRPLC
RPLC_917 Eugenol sulfate 244.040525 294.00000 NA NA NA NA 245.0483 243.03270 iPOP_Exercise Xenobiotics Food Component/Plant nRPLC
  1. database.info: 数据库的信息。
snyder_database_rplc0.0.3@database.info
#> $Version
#> [1] "0.0.2"
#> 
#> $Source
#> [1] "MS"
#> 
#> $Link
#> [1] "http://snyderlab.stanford.edu/"
#> 
#> $Creater
#> [1] "Xiaotao Shen"
#> 
#> $Email
#> [1] "shenxt1990@163.com"
#> 
#> $RT
#> [1] TRUE
  1. spectra.data: 数据库中代谢物的光谱信息。
names(snyder_database_rplc0.0.3@spectra.data)
#> [1] "Spectra.positive" "Spectra.negative"
head(names(snyder_database_rplc0.0.3@spectra.data$Spectra.positive))
#> [1] "RPLC_1"  "RPLC_4"  "RPLC_5"  "RPLC_6"  "RPLC_8"  "RPLC_11"

一个代谢物可能包含多个光谱。

snyder_database_rplc0.0.3@spectra.data$Spectra.positive$RPLC_1$NCE25
#>           mz  intensity
#> 1   75.39029   2039.701
#> 2   94.02876 114757.586
#> 3   94.03993   3595.191
#> 4   95.02399  36360.066
#> 5   98.20596   1916.709
#> 6  112.03533   4580.538
#> 7  112.03936 145708.062
#> 8  112.05051 453812.188
#> 9  112.07562   4863.364
#> 10 113.03457  15553.875
#> 11 119.66673   1851.687
#> 12 121.27402   1928.461
#> 13 122.42378   1972.688

你可以使用 masstools 中的函数 来可视化 MS2 光谱。

if(!require(masstools)){
  remotes::install_gitlab("tidymass/masstools")
}
library(masstools)
ms2_plot(
  snyder_database_rplc0.0.3@spectra.data$Spectra.positive$RPLC_1$NCE25
)

从数据库中提取光谱

ms2 <-
  get_ms2_spectrum(lab.id = "RPLC_1", 
                   database = snyder_database_rplc0.0.3,
                   polarity = "positive", 
                   ce = "NCE25"
                    )
ms2
#>           mz  intensity
#> 1   75.39029   2039.701
#> 2   94.02876 114757.586
#> 3   94.03993   3595.191
#> 4   95.02399  36360.066
#> 5   98.20596   1916.709
#> 6  112.03533   4580.538
#> 7  112.03936 145708.062
#> 8  112.05051 453812.188
#> 9  112.07562   4863.364
#> 10 113.03457  15553.875
#> 11 119.66673   1851.687
#> 12 121.27402   1928.461
#> 13 122.42378   1972.688
ms2_plot(ms2)

databaseClass 转换为其他数据库格式

MassBankMoNA 和其他一些公共数据库提供代谢物的 msp 格式数据库。因此你可以使用 metID 中的函数将 metID 格式的数据库输出为 msp 格式,以便用于 GNPSMassBankMoNA

MassBank

msp 格式

只需使用 write_msp_massbank() 函数将 metID 数据库输出为 MassBank 的 msp 格式。

library(metid)
write_msp_massbank(databasae = databasae, path = ".")

write_msp_massbank() 函数的参数可以通过 ?write_msp_massbank() 查找。

mgf 格式

只需使用 write_mgf_massbank() 函数将 metID 数据库输出为 MassBank 的 mgf 格式。

library(metid)
write_mgf_massbank(databasae = databasae, path = ".")

write_mgf_massbank() 函数的参数可以通过 ?write_msp_massbank() 查找。

MoNA

msp 格式

只需使用 write_msp_mona() 函数将 metID 数据库输出为 MoNA 的 msp 格式。

library(metid)
write_msp_mona(databasae = databasae, path = ".")

write_msp_mona() 函数的参数可以通过 ?write_msp_mona() 查找。

mgf 格式

只需使用 write_mgf_mona() 函数将 metID 数据库输出为 MoNA 的 mgf 格式。

library(metid)
write_mgf_mona(databasae = databasae, path = ".")

write_mgf_mona() 函数的参数可以通过 ?write_msp_mona() 查找。

GNPS

msp 格式

只需使用 write_msp_gnps() 函数将 metID 数据库输出为 GNPS 的 msp 格式。

library(metid)
write_msp_gnps(databasae = databasae, path = ".")

write_msp_gnps() 函数的参数可以通过 ?write_msp_gnps() 查找。

mgf 格式

只需使用 write_mgf_gnps() 函数将 metID 数据库输出为 GNPS 的 mgf 格式。

library(metid)
write_mgf_gnps(databasae = databasae, path = ".")

write_mgf_gnps() 函数的参数可以通过 ?write_msp_gnps() 查找。

会话信息

sessionInfo()
#> R version 4.4.1 (2024-06-14)
#> Platform: aarch64-apple-darwin20
#> Running under: macOS 15.0
#> 
#> Matrix products: default
#> BLAS:   /Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/lib/libRblas.0.dylib 
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/lib/libRlapack.dylib;  LAPACK version 3.12.0
#> 
#> locale:
#> [1] en_US.UTF-8/en_US.UTF-8/en_US.UTF-8/C/en_US.UTF-8/en_US.UTF-8
#> 
#> time zone: Asia/Singapore
#> tzcode source: internal
#> 
#> attached base packages:
#> [1] stats4    stats     graphics  grDevices utils     datasets  methods  
#> [8] base     
#> 
#> other attached packages:
#>  [1] kableExtra_1.4.0    MSnbase_2.30.1      ProtGenerics_1.36.0
#>  [4] S4Vectors_0.42.1    mzR_2.38.0          Rcpp_1.0.13        
#>  [7] Biobase_2.64.0      BiocGenerics_0.50.0 ggplot2_3.5.1      
#> [10] massdataset_1.0.34  dplyr_1.1.4         magrittr_2.0.3     
#> [13] masstools_1.0.13    metid_1.2.34       
#> 
#> loaded via a namespace (and not attached):
#>   [1] RColorBrewer_1.1-3          rstudioapi_0.16.0          
#>   [3] jsonlite_1.8.8              shape_1.4.6.1              
#>   [5] MultiAssayExperiment_1.30.3 farver_2.1.2               
#>   [7] MALDIquant_1.22.3           rmarkdown_2.28             
#>   [9] GlobalOptions_0.1.2         zlibbioc_1.50.0            
#>  [11] vctrs_0.6.5                 RCurl_1.98-1.16            
#>  [13] blogdown_1.19               progress_1.2.3             
#>  [15] htmltools_0.5.8.1           S4Arrays_1.4.1             
#>  [17] cellranger_1.1.0            SparseArray_1.4.8          
#>  [19] mzID_1.42.0                 sass_0.4.9                 
#>  [21] parallelly_1.38.0           bslib_0.8.0                
#>  [23] htmlwidgets_1.6.4           plyr_1.8.9                 
#>  [25] impute_1.78.0               plotly_4.10.4              
#>  [27] cachem_1.1.0                igraph_2.0.3               
#>  [29] lifecycle_1.0.4             iterators_1.0.14           
#>  [31] pkgconfig_2.0.3             Matrix_1.7-0               
#>  [33] R6_2.5.1                    fastmap_1.2.0              
#>  [35] GenomeInfoDbData_1.2.12     MatrixGenerics_1.16.0      
#>  [37] future_1.34.0               clue_0.3-65                
#>  [39] digest_0.6.37               pcaMethods_1.96.0          
#>  [41] colorspace_2.1-1            furrr_0.3.1                
#>  [43] rprojroot_2.0.4             GenomicRanges_1.56.1       
#>  [45] labeling_0.4.3              fansi_1.0.6                
#>  [47] httr_1.4.7                  abind_1.4-5                
#>  [49] compiler_4.4.1              here_1.0.1                 
#>  [51] remotes_2.5.0               withr_3.0.1                
#>  [53] doParallel_1.0.17           BiocParallel_1.38.0        
#>  [55] highr_0.11                  MASS_7.3-61                
#>  [57] DelayedArray_0.30.1         rjson_0.2.22               
#>  [59] tools_4.4.1                 PSMatch_1.8.0              
#>  [61] zip_2.3.1                   glue_1.7.0                 
#>  [63] QFeatures_1.14.2            grid_4.4.1                 
#>  [65] cluster_2.1.6               reshape2_1.4.4             
#>  [67] generics_0.1.3              gtable_0.3.5               
#>  [69] tzdb_0.4.0                  preprocessCore_1.66.0      
#>  [71] tidyr_1.3.1                 data.table_1.16.0          
#>  [73] hms_1.1.3                   xml2_1.3.6                 
#>  [75] utf8_1.2.4                  XVector_0.44.0             
#>  [77] foreach_1.5.2               pillar_1.9.0               
#>  [79] stringr_1.5.1               limma_3.60.4               
#>  [81] circlize_0.4.16             lattice_0.22-6             
#>  [83] tidyselect_1.2.1            ComplexHeatmap_2.20.0      
#>  [85] pbapply_1.7-2               knitr_1.48                 
#>  [87] bookdown_0.40               IRanges_2.38.1             
#>  [89] SummarizedExperiment_1.34.0 svglite_2.1.3              
#>  [91] xfun_0.47                   statmod_1.5.0              
#>  [93] matrixStats_1.3.0           stringi_1.8.4              
#>  [95] UCSC.utils_1.0.0            lazyeval_0.2.2             
#>  [97] yaml_2.3.10                 evaluate_0.24.0            
#>  [99] codetools_0.2-20            MsCoreUtils_1.16.1         
#> [101] tibble_3.2.1                BiocManager_1.30.25        
#> [103] cli_3.6.3                   affyio_1.74.0              
#> [105] systemfonts_1.1.0           munsell_0.5.1              
#> [107] jquerylib_0.1.4             readxl_1.4.3               
#> [109] GenomeInfoDb_1.40.1         globals_0.16.3             
#> [111] png_0.1-8                   XML_3.99-0.17              
#> [113] parallel_4.4.1              readr_2.1.5                
#> [115] prettyunits_1.2.0           AnnotationFilter_1.28.0    
#> [117] bitops_1.0-8                listenv_0.9.1              
#> [119] viridisLite_0.4.2           scales_1.3.0               
#> [121] affy_1.82.0                 openxlsx_4.2.7             
#> [123] ncdf4_1.23                  purrr_1.0.2                
#> [125] crayon_1.5.3                GetoptLong_1.0.5           
#> [127] rlang_1.1.4                 vsn_3.72.0
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