metabolite_name S6_1 S6_2 S6_3 S7_1 S7_2 S7_3 S8_1 S8_2 S8_3 Cholesterol 909334669 908832248 933549867 887555438 1052059898 1046267800 1027202906 993828515 1034958520 Epinephrine 186622123 231162651 266222802 506239448 237000342 226126548 81136320 266623619 Citric acid 546366706 516935379 541982973 513830496 546869083 549412935 505114203 502772787 D-Glucose 14227538727 19301296037 20932190825 21213247161 22678759293 21478375953 L-Glutamic acid 129250599 322829396 342724675 319086719 350074474 360973221 321844967 352619315 350302242 Hypoxanthine 20730712 24846309 22671594 25998102 23516170 17387668 18711360 17560336 L-Alanine 146398751 122505515 106699938 143495562 164224450 153155036 135881146 156996364 136056274 L-Proline 17329965 1789955935 24801785 57607471 62024794 D-Mannose 49115845208 28385373635 29087681838 27695376537 49321941244 49019748547 28801935865 30384112557 28746987171 L-Lysine 4815479000 5164357218 5203731704 5237453823 5614803981 6339200280 5737676787 6276907159 6442929636 L-Serine 1651728666 1703729986 1734162212 1735120867 1783782401 1825909561 1608503543 1688711663 1678754176 L-Lactic acid 21032764084 19875845503 19925307844 20727474344 21088894312 20343400003 20507588941 20303980540 19821731397 L-Aspartic acid 126099240 132524405 126345936 127145989 135155955 123503807 129547493 131928790 L-Cystine 80306265 83238109 88898788 104410379 103922854 91667103 99156947 98168231 myo-Inositol 429271697 478796127 469497078 495336541 490418767 402813091 414426479 472890612 Taurine 191196512 248178381 280302707 194218495 247349774 294428830 278260255 299203844 332662143 Sucrose 181300931 167857446 439839356 45952847 46239368 107609585 104313996 104898543 Pyroglutamic acid 4137520969 4791313150 5125316215 4575703525 3910701621 3990254628 Xanthine 19736691 21179574 21620311 20822750 23297148 21766879 23132629 23069938 20822263 3-Hexenedioic acid 5113276770 5226250010 6331466395 6298473822 5959554682 4853822145 4973992866 4881080895 L-Arginine 61885006 58549367 61501167 60663463 63698239 Elaidic acid 177678697 169986631 189415291 199656520 191506577 190610416 188066425 L-Leucine 1238074776 1224922817 1280185553 39474905 1186289760 2547271828 Hippuric acid 65308602 58147745 53836645 66075434 47865412 44192770 55888512 47439628 Stearic acid 1641720818 1747388467 3545617902 721909943 919589608 860907671 734719963 906362634 979929665 L-Valine 2165752258 2322998347 2429301303 2408276748 2557425906 2571214618 2378451242 2417333586 2387779840 L-Tryptophan 1106751375 1066030890 1196869546 1011591843 1134798910 1148354706 948180779 1015463631 993580312 Glyceraldehyde 28267580683 27216126038 27165694794 28784440022 29294055300 28518420068 27110547777 26223850381 Gamma-Tocopherol 12987689 12865295 13536524 15315951 15023847 11384788 10982078 11596938 Benzoic acid 631760493 677356172 673089014 587338042 640840057 656528466 614959665 625368194 685149734 Heptadecanoic acid 48348012 46595446 48866879 20363106 18096525 19322838 19524399 Oxalic acid 16974631543 20358282147 21688059082 40823716271 28743622248 17801203704 23781677681 3541412418 3616240293 Isomaltose 41830169 40995144 40968559 46042331 51868840 51018811 35048277 33673011 34018549 Phenylethylamine 57421757 53787607 65440534 65052975 67462910 73901451 72062857 Prenol 23434969 20372980 20891492 22722982 24097551 23019741 23054215 Melibiose 3916967 4248091 4308994 4309848 3795444 L-Acetylcarnitine 56467843 51897185 52089603 52738921 51082732 3-Methyl-2-oxovaleric acid 12749884 12690142 12694372 13264242 12346826 Aminoadipic acid 37825722 46278981 17247213 43015216 40801787 37351614 D 56654360 56009845 59931441 56671553 55282627 57196277 55755086 55586645 Diaminopimelic acid 3964225038 4276551304 3800681825 3806468393 3668228777 Octane 197503779 193621551 194478554 642791646 189373264 L-Norleucine 5124553 48114340 30803051 31500879 31274559 Caffeine 4738071 3551924 3816361 3993027 3849734 4146263 4388879 Aspartame 38433894 35785634 36801962 37529788 37692704 62609667 62629274 36380754 Ranitidine 11561070 12483605 11055473 12605855 12346927 6771518 4-Methoxyphenylacetic acid 5892783723 5738116124 5900871809 6183818453 6437735824 6253596675 5746395806 5886132404 5608285676 Thiamine monophosphate 6499980 7005803 6967502 14158274 14300998 Oxidized glutathione 19244825 13166820 11844184 14915265 11959210 14880905 17272428 13388336 16958302 Atorvastatin 7797528 7942953 5587547 6049435 6211828 3142783 3287253 Pantoprazole 60849356 79431431 84967361 86673772 70559115 69734177 94044592 87711524 Gamma-terpinene 183746329 197666294 7061003 205204317 206211681 189329427 200364466 200496513 Decal 62776017 61690151 60838804 64630731 63577895 71364325 68882266 Norspermidine 2885569 2861246 2929249 2695537 3377221 2890119 3613402 3677544 3125232 Valsartan 42553480 39927595 39040850 45786443 44677890 38654709 38004543 31368255 Erythromycin 40672720 40184208 43780661 37274350 43270755 44322420 4168671 6274573 10128189 Timolol 6791148 2893043 14844604 2863050 10584868 Sulpiride 111805195 7288558 18013682 49346683 1805769452 108277511 1820517599 8037962 Ritovir 25237124 9539055 32889442 13384349 19892015 29042378 7170405 294506623 7724299 fcillin 10708321 113867120 174252937 160046926 13924233 Oxacillin 341405999 317797146 287519234 18652524 17368149 18185537 290347096 Etodolac 7472944 7559636 5234742 5211833 37427916 3125976 Irbesartan 3974689 2708084 2632018 3178186 2708064 2117087 Atazavir 10407096 13568557 16368682 254817922 352316300 322351177 287709828 365122376 250636340 Capecitabine 28737829 29072163 27203567 23294763 27133880 28433887 28264584 27889232 26008210 Dexamethasone 236699028 249848530 193375782 210053224 196861071 226127875 183701179 244001357 Daruvir 1931375720 53452800 58154563 1658048559 1459079359 1800772232 10604394 1837036582 6-Undecanone 32979366 31142842 33272293 28668576 32683153 33087949 32347238 32255559 2-Methylpropal 30949078 27512303 27763881 27895857 27910423 26971388 1-Nonene 75575778 72230967 128024870 207713425 80627601 105385869 70641585 86721904 91498595 3,3-Dimethylhexane 403507371 281912991 282464709 316906286 314611620 314136315 276793256 499706384 304888559 Undecane 591528837 554412322 559756494 649762898 640944418 634600759 Diazinon 6627596 4957240 8098247 7857030 7852492 8927900 7835339 7720979 Methyl benzoate 48511598 52302626 53265876 45244975 52685332 54461320 61342600 Isopropylbenzene 2923493 4804117 3280915 3486657 2960794 5830636 2503641 p-Menthan-4-ol 423240782 365686218 372551111 424665053 408918663 408065013 444146371 422150695 418235534 1-phthylamine 2003823 47046244 3024384 3135438 1990888 metabolite_name retention index quantified m/z PubChem ID KEGG ID METLIN Groups Derivatized MSI Matching Levels HMDB Cholesterol 11025495 C00187 163 Cholesterol Yes Level 2 HMDB0000067 Epinephrine 5816 C00788 5127 Adreline Yes Level 2 HMDB0000068 Citric acid 311 C00158 124 Citric acid Yes Level 2 HMDB0000094 D-Glucose 5793 C00031 133 Glucose Yes Level 2 HMDB0000122 L-Glutamic acid 33032 C00025 5174 L-Glutamic acid Yes Level 2 HMDB0000148 Hypoxanthine 790 C00262 83 Hypoxanthine Yes Level 2 HMDB0000157 L-Alanine 5950 C00041 L-Alanine Yes Level 2 HMDB0000161 L-Proline 145742 C00148 29 Proline Yes Level 2 HMDB0000162 D-Mannose 18950 C00159 D-Mannose Yes Level 2 HMDB0000169 L-Lysine 5962 C00047 5200 L-Lysine Yes Level 2 HMDB0000182 L-Serine 5951 C00065 5203 Serine Yes Level 2 HMDB0000187 L-Lactic acid 107689 C00186 5205 Lactic Acid Yes Level 2 HMDB0000190 L-Aspartic acid 5960 C00049 5206 L-Aspartic acid Yes Level 2 HMDB0000191 L-Cystine 67678 C00491 5207 L-Cystine Yes Level 2 HMDB0000192 myo-Inositol C00137 5221 Myoinositol Yes Level 2 HMDB0000211 Taurine 1123 C00245 31 Taurine Yes Level 2 HMDB0000251 Sucrose 5988 C00089 137 Sucrose Yes Level 2 HMDB0000258 Pyroglutamic acid 7405 C01879 3251 Pyroglutamic acid Yes Level 2 HMDB0000267 Xanthine 1188 C00385 82 Xanthine Yes Level 2 HMDB0000292 3-Hexenedioic acid 5351896 5382 TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID Yes Level 2 HMDB0000393 L-Arginine 6322 C00062 5502 L-Arginine Yes Level 2 HMDB0000517 Elaidic acid 445639 C00712 3406 ELAIDIC ACID Yes Level 2 HMDB0000573 L-Leucine 6106 C00123 24 Leucine Yes Level 2 HMDB0000687 Hippuric acid 464 C01586 1301 Hippuric acid Yes Level 2 HMDB0000714 Stearic acid 5281 C01530 189 OCTADECANOIC ACID Yes Level 2 HMDB0000827 L-Valine 6287 C00183 5842 L-valine Yes Level 2 HMDB0000883 L-Tryptophan 6305 C00078 5879 L-Tryptophan Yes Level 2 HMDB0000929 Glyceraldehyde 751 C02154 4176 D-Glyceraldehyde Yes Level 2 HMDB0001051 Gamma-Tocopherol 14986 6276 Gamma-Tocopherol Yes Level 2 HMDB0001492 Benzoic acid 243 C00180 1297 Benzoic Acid Yes Level 2 HMDB0001870 Heptadecanoic acid 10465 6578 Heptadecanoic acid Yes Level 2 HMDB0002259 Oxalic acid 971 C00209 113 Oxalic acid Yes Level 2 HMDB0002329 Isomaltose 439193 C00252 412 Isomaltose Yes Level 2 HMDB0002923 Phenylethylamine 1001 C05332 Phenylethylamine Yes Level 2 HMDB0012275 Prenol 11173 C01390 3-Methyl-2-buten-1-ol Yes Level 2 HMDB0030124 Melibiose 440658 C05402 3478 Melibiose No Level 3 HMDB0000048 L-Acetylcarnitine 1 C02571 5213 O-Acetylcarnitine No Level 3 HMDB0000201 3-Methyl-2-oxovaleric acid 47 C03465 5478 3-methyl-2-oxovaleric acid No Level 3 HMDB0000491 Aminoadipic acid 469 C00956 5496 Aminoadipic acid No Level 3 HMDB0000510 D 5893 C00003 5858 D No Level 3 HMDB0000902 Diaminopimelic acid 439283 C00666 352 Diaminopimelic acid No Level 3 HMDB0001370 Octane 356 C01387 6270 OCTANE No Level 3 HMDB0001485 L-Norleucine 21236 C01933 6334 L-Norleucine No Level 3 HMDB0001645 Caffeine 2519 C07481 1455 Caffeine No Level 3 HMDB0001847 Aspartame 134601 C11045 6377 Aspartame No Level 3 HMDB0001894 Ranitidine 3001055 D00673 2249 Ranitidine No Level 3 HMDB0001930 4-Methoxyphenylacetic acid 7690 6472 (4-METHOXYPHENYL)ACETIC ACID No Level 3 HMDB0002072 Thiamine monophosphate 3382778 C01081 3488 Thiamine monophosphate No Level 3 HMDB0002666 Oxidized glutathione 975 C00127 6893 Glutathione disulfide No Level 3 HMDB0003337 Atorvastatin 60823 C06834 1136 Atorvastatin No Level 3 HMDB0005006 Pantoprazole 4679 C11806 1697 Pantoprazole No Level 3 HMDB0005017 Gamma-terpinene 7461 C09900 Gamma-terpinene No Level 3 HMDB0005806 Decal 8175 C12307 Decal No Level 3 HMDB0011623 Norspermidine 5942 C03375 Bis(3-Aminopropyl)amine No Level 3 HMDB0011634 Valsartan 60846 Valsartan No Level 3 HMDB0014323 Erythromycin 12560 C01912 Erythromycin No Level 3 HMDB0014344 Timolol 5478 C07141 Timolol No Level 3 HMDB0014517 Sulpiride 5355 Sulpiride No Level 3 HMDB0014535 Ritovir 392622 C07240 Ritovir No Level 3 HMDB0014646 fcillin 8982 C07250 fcillin No Level 3 HMDB0014745 Oxacillin 6196 C07334 Oxacillin No Level 3 HMDB0014851 Etodolac 3308 C06991 Etodolac No Level 3 HMDB0014887 Irbesartan 3749 C07469 Irbesartan No Level 3 HMDB0015163 Atazavir 148192 Atazavir No Level 3 HMDB0015205 Capecitabine 60953 C12650 Capecitabine No Level 3 HMDB0015233 Dexamethasone 5743 C15643 Dexamethasone No Level 3 HMDB0015364 Daruvir 213039 Daruvir No Level 3 HMDB0015393 6-Undecanone 13561 6-Undecanone No Level 3 HMDB0030943 2-Methylpropal 6561 C03219 ISOBUTYRALDEHYDE No Level 3 HMDB0031243 1-Nonene 31285 C08452 1-NONENE No Level 3 HMDB0031270 3,3-Dimethylhexane 11233 3,3-Dimethylhexane No Level 3 HMDB0031418 Undecane 14257 UNDECANE No Level 3 HMDB0031445 Diazinon 3017 C14324 Diazinon No Level 3 HMDB0032943 Methyl benzoate 7150 METHYL BENZOATE No Level 3 HMDB0033968 Isopropylbenzene 7406 C14396 ISOPROPYLBENZENE No Level 3 HMDB0034029 p-Menthan-4-ol 574674 P-MENTHAN-4-OL No Level 3 HMDB0035726 1-phthylamine C14790 1-phthylamine No Level 3 METPA1135