Databases for metID

Introduction

The database class in metid is databaseClass. You can use the demo database in metid to explore it.

library(metid)
#> metid 1.2.30 (2023-09-02 11:07:21.054003)
#> 
#> Attaching package: 'metid'
#> 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"

It contains three parts:

  1. spectra.info: The information for all the metabolites/compounds in the database.
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: The information of the database.
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"
#> 
#> $RT
#> [1] TRUE
  1. spectra.data: The spectra of the metabolites in database.
names(snyder_database_rplc0.0.3@spectra.data)
#> [1] "Spectra.positive" "Spectra.negative"
head(names(snyder_database_rplc0.0.3@spectra.data$Spectra.positive))
#> [1] "RPLC_1"  "RPLC_4"  "RPLC_5"  "RPLC_6"  "RPLC_8"  "RPLC_11"

One metabolite may contains multiple spectra.

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

You can use the function from masstools to visualize the ms2 spectra.

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

Extract spectra from database

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)

Convert databaseClass to other database format

MassBank, MoNA and some other public databases provide msp format database of metabolites. So you can use the functions in metid to output metid format database to msp format which can be used for GNPS, MassBank and MoNA.

MassBank

msp format

Just use the write_msp_massbank() function to output metid database to msp format for MassBank.

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

The arguments of write_msp_massbank() can be found using ?write_msp_massbank().

mgf format

Just use the write_mgf_massbank() function to output metid database to mgf format for MassBank.

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

The arguments of write_msp_massbank() can be found using ?write_msp_massbank().

MoNA

msp format

Just use the write_msp_mona() function to output metid database to msp format for mona.

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

The arguments of write_msp_mona() can be found using ?write_msp_mona().

mgf format

Just use the write_mgf_mona() function to output metid database to mgf format for mona.

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

The arguments of write_msp_mona() can be found using ?write_msp_mona().

GNPS

msp format

Just use the write_msp_gnps() function to output metid database to msp format for gnps.

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

The arguments of write_msp_gnps() can be found using ?write_msp_gnps().

mgf format

Just use the write_mgf_gnps() function to output metid database to mgf format for gnps.

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

The arguments of write_msp_gnps() can be found using ?write_msp_gnps().

Session information

sessionInfo()
#> R version 4.3.0 (2023-04-21)
#> Platform: x86_64-apple-darwin20 (64-bit)
#> Running under: macOS Ventura 13.5.1
#> 
#> Matrix products: default
#> BLAS:   /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRblas.0.dylib 
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRlapack.dylib;  LAPACK version 3.11.0
#> 
#> 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: America/Los_Angeles
#> tzcode source: internal
#> 
#> attached base packages:
#> [1] stats4    stats     graphics  grDevices utils     datasets  methods  
#> [8] base     
#> 
#> other attached packages:
#>  [1] kableExtra_1.3.4    MSnbase_2.26.0      ProtGenerics_1.32.0
#>  [4] S4Vectors_0.38.1    mzR_2.34.0          Rcpp_1.0.10        
#>  [7] Biobase_2.60.0      BiocGenerics_0.46.0 ggplot2_3.4.2      
#> [10] massdataset_1.0.25  dplyr_1.1.2         magrittr_2.0.3     
#> [13] masstools_1.0.10    metid_1.2.30       
#> 
#> loaded via a namespace (and not attached):
#>   [1] RColorBrewer_1.1-3          rstudioapi_0.14            
#>   [3] jsonlite_1.8.5              shape_1.4.6                
#>   [5] farver_2.1.1                MALDIquant_1.22.1          
#>   [7] rmarkdown_2.22              GlobalOptions_0.1.2        
#>   [9] zlibbioc_1.46.0             vctrs_0.6.2                
#>  [11] RCurl_1.98-1.12             webshot_0.5.5              
#>  [13] blogdown_1.18.1             htmltools_0.5.5            
#>  [15] S4Arrays_1.0.4              progress_1.2.2             
#>  [17] cellranger_1.1.0            mzID_1.38.0                
#>  [19] sass_0.4.6                  parallelly_1.36.0          
#>  [21] bslib_0.5.0                 htmlwidgets_1.6.2          
#>  [23] plyr_1.8.8                  impute_1.74.1              
#>  [25] plotly_4.10.2               cachem_1.0.8               
#>  [27] lifecycle_1.0.3             iterators_1.0.14           
#>  [29] pkgconfig_2.0.3             Matrix_1.5-4               
#>  [31] R6_2.5.1                    fastmap_1.1.1              
#>  [33] GenomeInfoDbData_1.2.10     MatrixGenerics_1.12.2      
#>  [35] future_1.32.0               clue_0.3-64                
#>  [37] digest_0.6.31               pcaMethods_1.92.0          
#>  [39] colorspace_2.1-0            furrr_0.3.1                
#>  [41] rprojroot_2.0.3             GenomicRanges_1.52.0       
#>  [43] labeling_0.4.2              fansi_1.0.4                
#>  [45] httr_1.4.6                  compiler_4.3.0             
#>  [47] here_1.0.1                  remotes_2.4.2              
#>  [49] withr_2.5.0                 doParallel_1.0.17          
#>  [51] BiocParallel_1.34.2         highr_0.10                 
#>  [53] MASS_7.3-58.4               DelayedArray_0.26.3        
#>  [55] rjson_0.2.21                tools_4.3.0                
#>  [57] zip_2.3.0                   glue_1.6.2                 
#>  [59] grid_4.3.0                  cluster_2.1.4              
#>  [61] generics_0.1.3              gtable_0.3.3               
#>  [63] tzdb_0.4.0                  preprocessCore_1.62.1      
#>  [65] tidyr_1.3.0                 data.table_1.14.8          
#>  [67] hms_1.1.3                   xml2_1.3.4                 
#>  [69] utf8_1.2.3                  XVector_0.40.0             
#>  [71] foreach_1.5.2               pillar_1.9.0               
#>  [73] stringr_1.5.0               limma_3.56.2               
#>  [75] circlize_0.4.15             lattice_0.21-8             
#>  [77] tidyselect_1.2.0            ComplexHeatmap_2.16.0      
#>  [79] pbapply_1.7-0               knitr_1.43                 
#>  [81] bookdown_0.34               IRanges_2.34.0             
#>  [83] SummarizedExperiment_1.30.2 svglite_2.1.1              
#>  [85] Rdisop_1.60.0               xfun_0.39                  
#>  [87] matrixStats_1.0.0           stringi_1.7.12             
#>  [89] lazyeval_0.2.2              yaml_2.3.7                 
#>  [91] evaluate_0.21               codetools_0.2-19           
#>  [93] MsCoreUtils_1.12.0          tibble_3.2.1               
#>  [95] BiocManager_1.30.21         cli_3.6.1                  
#>  [97] affyio_1.70.0               systemfonts_1.0.4          
#>  [99] munsell_0.5.0               jquerylib_0.1.4            
#> [101] GenomeInfoDb_1.36.0         readxl_1.4.2               
#> [103] globals_0.16.2              png_0.1-8                  
#> [105] XML_3.99-0.14               parallel_4.3.0             
#> [107] readr_2.1.4                 prettyunits_1.1.1          
#> [109] bitops_1.0-7                listenv_0.9.0              
#> [111] viridisLite_0.4.2           scales_1.2.1               
#> [113] affy_1.78.0                 openxlsx_4.2.5.2           
#> [115] ncdf4_1.21                  purrr_1.0.1                
#> [117] crayon_1.5.2                GetoptLong_1.0.5           
#> [119] rlang_1.1.1                 vsn_3.68.0                 
#> [121] rvest_1.0.3
Next