Data for (Study ST001876)

(Analysis AN003038)

Values for each metabolite have been scaled by dividing by the mean across all factors

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MetaboliteF1F2F3F4F5F6
1,3-Diphenylguanidine 0.7923 0.9854 0.9994 1.0259 1.2473 0.9151
17beta-Trenbolone 1.9934 2.0158 1.9738 0.0053 0.0058 0.0058
18:1(2S-OH) Ceramide 1.8927 1.9356 2.0048 0.0580 0.0550 0.0539
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 0.7955 0.8360 0.7666 1.2283 1.1762 1.1973
1-Dodecyl-2-pyrrolidinone 1.6944 1.3268 0.5438 0.0122 0.5141 0.6852
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 0.9769 0.9486 0.9272 0.9926 1.1048 1.0499
1H-indole-3-carboxylic acid 0.8759 1.0778 1.2212 0.7956 1.0353 0.9942
1-Methyladenosine 0.9870 1.0474 1.0685 1.0034 0.9641 0.9296
1-Methylnicotinamide 1.7551 2.1152 1.6468 0.0947 0.2268 0.1614
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1.2768 1.2758 1.2609 0.7275 0.7476 0.7114
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 0.8365 0.8004 0.8109 1.2299 1.1905 1.1319
1-Stearoyl-sn-glycero-3-phosphocholine 0.6279 0.6356 0.6337 1.3700 1.3589 1.3739
2,2^-(Tetradecylimino)diethanol 0.9278 0.9099 0.8791 1.1004 1.1324 1.0504
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 0.0218 0.0216 0.0229 1.9827 1.9737 1.9772
2,8-Quinolinediol 1.8455 1.9705 1.9648 0.0614 0.0811 0.0765
2,8-Quinolinediol; AIF; CE30; CorrDec 1.9826 2.0041 1.9960 0.0065 0.0056 0.0052
2-acetoxy-4-pentadecylbenzoic acid 1.0173 1.0296 1.0228 1.0137 0.9738 0.9427
2-Acetylpyrazine 1.9952 1.9365 2.0285 0.0117 0.0201 0.0080
2-Aminoacetophenone 1.4139 1.5262 1.5219 0.0276 0.0232 0.0282
2-Aminocaprylic acid; AIF; CE10; MS2Dec 0.0909 0.0848 0.0889 1.9337 1.9119 1.8899
2-Aminocaprylic acid; LC-tDDA; CE30 0.0907 0.0845 0.0886 1.9482 1.9064 1.8816
2-Aminoethanethiol NA NA NA 0.0837 NA 1.4581
2-Benzoxazolinone 1.5082 1.4832 1.4376 0.2585 0.2277 0.1266
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 1.7334 1.6317 0.9063 0.6003 0.5424 0.2644
2-Furoylglycine 0.6891 1.2620 1.0705 NA NA 0.0295
2-Hydroxybenzonitrile 0.0153 0.0140 0.0185 2.1031 2.1354 1.7136
2-Hydroxycinnamic acid, predominantly trans 0.6397 0.6406 0.6526 1.3729 1.3417 1.3524
2-Hydroxyisobutyric acid 1.2693 1.1671 1.1073 0.7674 0.6970 0.9918
2-Hydroxyquinoline 1.4919 1.5241 1.4267 0.4608 0.5505 0.5460
2-Methylpyrrolidine 0.9594 0.8745 1.0602 1.0429 0.9127 1.1504
2-Naphthylamine 1.5615 1.6862 1.5875 0.0841 0.1110 0.0639
2-O-Methyladenosine 0.3940 0.4627 0.5434 1.5702 0.5968 2.4329
2-Oxindole 1.6498 0.9905 0.6464 0.5452 0.7083 1.2185
2-Oxindole; LC-tDDA; CE20 1.4544 1.4914 1.4828 0.5115 0.5086 0.5513
2-Oxindole; LC-tDDA; CE30 0.6986 1.2224 0.7269 0.8615 1.4187 1.2247
2-PHENYLACETAMIDE 0.4069 0.3844 0.2763 1.7052 1.6726 1.5547
2-Piperidone 1.8833 1.8119 1.8952 0.1167 0.1581 0.1348
2-Pyrrolidinone; AIF; CE10; CorrDec 1.1512 1.3441 1.6809 0.5301 0.6500 0.6437
2-Pyrrolidinone; AIF; CE30; MS2Dec 1.9188 1.8254 1.8335 0.1386 0.1484 0.1353
2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid 0.0253 0.0158 0.0237 1.9644 1.9412 2.0296
2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 0.0311 0.0456 0.0308 1.7436 2.0579 2.0910
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 1.9936 1.9851 1.9910 0.0117 0.0104 0.0082
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0.6701 0.5948 0.6545 1.3083 1.3327 1.4395
3-Aminophenol; LC-tDDA; CE10 1.2080 1.2374 0.8400 0.6937 1.2996 0.7212
3-AMINOSALICYLIC ACID 1.9734 1.8602 2.0670 0.0155 0.0305 0.0534
3-Formylindole 0.2006 0.1982 0.1939 1.8158 1.7881 1.8034
3?-Hydroxy-12 Ketolithocholic Acid 1.9890 1.9896 2.0097 0.0039 0.0039 0.0039
3-HYDROXY-2-METHYL-4-PYRONE 1.2979 1.2875 1.0690 0.5059 0.8217 1.0181
3?-Hydroxy-7 Ketolithocholic Acid 1.8058 1.8675 1.8253 0.1581 0.1705 0.1729
3-Hydroxyanthranilic acid 1.3164 1.2875 1.1541 NA 0.3993 0.2275
3-HYDROXYINDOLE 0.1842 0.0771 0.0883 2.4591 1.1095 1.2002
3-Ketocholanic Acid 1.8890 1.8761 1.8475 0.0191 0.0210 0.0209
3-Methyl-L-histidine 1.4110 1.4491 1.2732 0.6086 0.6136 0.6445
4,6-Di-tert-butyl-m-cresol 1.3718 1.4958 1.6065 0.9976 0.2705 0.2578
4-Acetamidobutanoic acid; LC-tDDA; CE30 1.8313 1.8539 1.7310 0.1585 0.1856 0.2397
4-AMINOBENZOIC ACID 1.4313 1.4652 1.4580 0.5130 0.5715 0.5611
4-aminobutyric acid betaine 1.9574 1.9286 1.9697 0.0498 0.0487 0.0458
4-Aminohippuric acid; AIF; CE30; MS2Dec 0.4764 0.7644 0.3039 1.3169 1.5368 1.6016
4-aminovaleric acid betaine 1.7701 1.6918 1.6586 0.2883 0.2819 0.3093
4-Cholesten-3-one 1.9663 1.9657 2.0599 0.0028 0.0023 0.0030
4-(Dimethylamino)phenylthiocyanate 0.6390 0.6712 0.6856 1.3553 1.3853 1.2636
4-GUANIDINOBUTANOIC ACID 0.2624 0.1948 0.2135 1.7028 1.8494 1.7770
4-Hexylresorcinol 0.2269 0.2598 0.2663 2.1765 0.4955 2.5749
4-Hydroxy-6-methyl-2-pyrone 1.2733 1.0922 1.0215 0.6573 0.7219 1.2337
4-Hydroxybenzoylcholine 0.7870 0.6777 0.7364 0.8960 1.3817 1.5212
4-Hydroxyhippuric acid 1.0965 1.3820 1.1523 0.0515 NA 0.0610
4-Hydroxyquinoline 0.4441 0.7004 0.4191 1.1105 1.5324 1.2168
4-Methyl-5-thiazoleethanol 1.8914 1.8368 1.8573 0.1376 0.1386 0.1383
4-Nonylphenol 0.3042 0.2607 0.3099 5.8844 0.0330 0.0219
4-PYRIDOXIC ACID 1.0030 0.9834 0.9723 1.0269 0.9914 1.0231
4-QUINOLINECARBOXYLIC ACID 1.5316 1.6868 1.6135 0.0961 0.0805 0.0637
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.4135 1.4363 1.4073 0.5785 0.5811 0.5833
(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.5397 1.5313 1.5659 0.0172 0.0217 0.0132
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.9100 1.8325 1.8386 0.0714 0.2023 0.1453
(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.9701 1.8939 1.9617 0.0023 0.0029 0.0029
5,6-Benzoflavone 1.2082 0.8989 0.0981 0.8971 NA 1.2912
5-Aminovaleric acid 1.4693 1.5399 1.6146 0.4401 0.4687 0.4675
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 1.3551 1.3262 1.3142 0.0019 0.0059 NA
5-HYDROXYINDOLE 1.9063 1.9339 1.9178 0.0810 0.0782 0.0827
5-HYDROXYINDOLEACETATE 1.9426 1.9488 1.9314 0.0031 0.0039 0.0041
5-Hydroxyindoleacetic acid 0.0323 0.0318 0.0359 1.9758 1.9842 1.9400
5-Hydroxyindoleacetic acid; LC-tDDA; CE10 1.9409 2.0214 2.0185 0.0054 0.0064 0.0074
5-OHMe-Ur 0.6882 0.7685 0.6270 1.3739 1.2581 1.2842
5-OXO-D-PROLINE 0.1243 0.0195 0.1389 1.8800 1.7701 1.7802
5-OXO-L-PROLINE 0.3893 0.2644 0.3378 1.9156 1.5121 1.5809
5-S-Methylthioadenosine; LC-tDDA; CE10 0.2996 0.2443 0.2635 2.5259 0.8804 1.7863
5-S-Methylthioadenosine; LC-tDDA; CE30 0.3249 0.2764 0.2531 1.5156 1.8570 1.7730
5-S-Methylthioadenosine; LC-tDDA; CE40 0.3195 0.2707 0.2584 1.5179 1.8515 1.7820
5-VALEROLACTONE 1.9855 1.9936 1.9608 0.0207 0.0242 0.0152
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline 1.6491 1.6988 1.5940 0.3588 0.3623 0.3370
6-(gamma,gamma-Dimethylallylamino)purine riboside 0.2600 0.2421 0.2544 1.7440 1.7503 1.7492
7-Diethylamino-4-methylcoumarin 1.2787 1.2919 1.2580 0.0044 0.0050 0.0095
7-Oxocholesterol 1.4874 1.4788 1.5463 0.5020 0.4459 0.5396
8-Hydroxyquinoline 1.8872 1.8683 1.8832 0.0037 0.0133 0.0137
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 0.1933 0.1153 0.1365 1.8903 1.8150 1.8495
9-OH-Risperidone 2.3882 1.3374 1.6009 0.0886 0.3021 0.1666
Acetaminophen 1.6486 1.7542 1.7111 0.2703 0.3009 0.3148
ACETYL-CARNITINE 1.1726 1.1697 1.0805 0.7611 0.9163 0.8998
Acetyl tributyl citrate 0.8489 0.8701 1.0146 1.2345 1.0007 1.0311
ACRYLAMIDE 0.3153 0.2392 0.3260 1.5913 1.7106 1.6909
Adenine 1.4513 1.4275 1.4502 0.0037 0.0027 0.0035
Adenosine 1.9784 1.9704 2.0268 0.0058 0.0153 0.0033
Adenosine monophosphate (AMP) 0.5813 0.5947 0.6379 1.9772 1.1139 1.0950
Adipoyl-carnitine; LC-tDDA; CE20 0.0170 0.0203 0.0222 2.0221 1.9823 1.9360
Adipoyl-carnitine; LC-tDDA; CE30 0.5088 0.7627 0.8286 1.5337 1.8144 0.5518
Adipoyl-carnitine; LC-tDDA; CE40 0.2506 0.1659 0.2528 1.7594 1.7983 1.7731
Ala-Leu 1.8752 2.0496 1.9559 0.0531 0.0287 0.0375
Alanine betaine 1.9604 1.9936 2.0069 0.0125 0.0137 0.0130
Alanyl-Leucine; AIF; CE10; MS2Dec 1.3686 1.4301 1.3706 0.6300 0.5770 0.6237
Alliin; LC-tDDA; CE20 1.1340 1.0122 1.6324 0.0585 NA 0.0705
Aloe-emodin NA NA NA NA 1.0000 NA
alpha-Hederin 0.7875 1.2974 1.8980 0.1125 0.0581 1.7456
ALPHA-N-ACETYL-GLUTAMINE 0.9106 0.9870 0.9174 1.0104 1.0441 1.1305
alpha-TOCHOPHERYL ACETATE 1.0649 1.0292 1.0716 NA NA 0.0058
AM580 1.2215 1.1479 1.1285 0.0054 0.0006 0.0065
Amphetamine 0.9108 0.9139 0.8734 1.0770 1.0818 1.1431
Androsterone 0.8782 0.8729 0.8793 1.0912 1.1349 1.1437
Aniline; AIF; CE30; CorrDec 0.0742 0.0454 0.0616 1.9686 1.9527 1.8975
Anthranilic acid 0.0524 0.0301 0.0429 1.8988 1.9449 2.0310
Arachidonoyl-carnitine; LC-tDDA; CE20 0.2195 1.4959 1.8649 2.2183 0.0626 0.1388
Arachidonoyl-carnitine; LC-tDDA; CE40 0.2702 0.2767 0.2806 1.6713 1.8360 1.6651
Aspartate 0.8320 0.8083 0.6974 1.4932 1.2512 0.9179
ASP-PHE 1.6014 1.5676 1.6317 0.5753 0.3702 0.2538
Assymetrical dimethylarginine 0.1351 0.1784 0.1600 1.8985 1.6836 1.9444
ATENOLOL 1.2368 1.5928 0.9874 0.0285 0.0196 0.0107
Atenolol acid 0.9919 1.0167 1.6488 0.7254 0.7036 0.9136
Atrazine-Desisopropyl 0.4965 0.4308 0.4494 1.6075 1.4447 1.5711
Benzoylcholine 0.5129 0.5847 0.8253 1.1075 1.2516 1.7181
Benzoylecgonine 2.2719 1.9462 1.1853 0.1584 0.1501 0.1477
Betaine 0.4863 0.1666 0.3413 2.4962 1.5929 0.9166
Betaine; CE30 1.5793 1.4483 1.5846 0.3376 0.5849 0.4652
Biliverdin 1.7122 1.6785 1.5950 0.3392 0.3337 0.3414
BIOTIN 1.4247 1.4443 1.3804 0.5624 0.5795 0.6089
BUTANAL 0.2906 0.3263 0.2783 2.1302 1.0004 1.9742
Butylisopropylamine 0.8600 0.8511 0.9097 0.8544 1.3422 1.1826
Butyryl-carnitine; AIF; CE10; MS2Dec 0.5237 0.5334 0.4952 1.4625 1.4615 1.5237
Butyryl-carnitine; AIF; CE30; CorrDec 1.5289 1.5016 1.4223 0.5371 0.5234 0.4866
Butyrylglycine 0.0661 0.0654 0.0389 1.9051 1.9095 2.0150
C10-homoserine lactone 1.6231 1.7913 1.5829 0.0011 0.0012 0.0018
C18 Dihydroceramide (d18:0/18:0) 1.3511 1.3207 1.4145 0.6996 0.5821 0.6320
Caffeine 0.5620 0.1830 0.6067 1.4148 1.3436 1.0897
Ceramide (18:1/16:0) 1.8844 1.9746 1.9847 0.0478 0.0524 0.0560
Ceratodictyol 1.3379 1.3547 1.4705 0.0018 0.0027 0.0045
Cetirizine 0.9328 0.9235 1.2794 NA NA 0.1856
CHOLATE 1.8361 1.8822 1.8525 0.1411 0.1442 0.1438
Cholest-4,6-Dien-3-One 1.6491 1.6561 1.7304 0.3456 0.3087 0.3101
Cholesterol 1.5100 0.8213 1.0533 0.7360 0.4940 1.3160
Cholic acid 1.5332 1.5387 1.5220 0.4797 0.4651 0.4613
Choline 1.5579 1.6977 1.7899 0.3344 0.3047 0.3154
CINNAMIC ACID 0.4103 0.4194 0.4113 1.6039 1.5798 1.5753
cis-Urocanic acid 0.5619 0.5019 0.5290 1.7118 1.0971 1.5983
Citalopram 1.6016 1.4602 1.9819 0.0605 0.0696 0.0393
Codeine 1.6240 1.5743 1.4346 0.0136 0.0308 0.0174
cordycepin 0.8997 0.9002 0.7868 1.2320 1.0119 1.1694
CORTICOSTERONE 0.1104 0.1846 0.1466 1.8679 1.8257 1.8648
Cortisone 1.1598 1.1707 1.0429 0.9737 0.7791 0.8739
Cotinine 1.3003 1.7585 1.4614 0.0116 0.2613 0.3099
CP-642931 1.9498 1.6835 1.9614 0.1725 0.1302 0.1027
CREATINE 0.0736 0.0858 0.1541 1.8399 1.8978 1.9489
CREATININE 0.8798 0.3268 0.3769 2.2373 0.9506 0.8803
CROTONIC ACID 0.7127 0.7122 0.7998 1.1497 1.3036 1.3220
Crystal violet 1.9786 1.9425 1.8975 0.0049 0.0054 0.0054
Cyclohexylamine; AIF; CE10; CorrDec 0.8629 0.8116 0.5629 1.0140 1.3129 1.4357
Cyclo(Leu-Pro) 0.9896 1.1187 0.8740 0.9672 1.0573 0.9932
CYS-GLY 0.0542 0.1175 0.0716 1.9751 1.9616 1.8200
Cysteine 0.0271 0.0232 0.0200 1.5531 1.4597 1.4516
Cysteinylglycine 0.0579 0.0649 0.0535 1.9635 1.9949 1.8654
Cytosine 1.1371 1.0494 1.1123 0.9665 0.8242 0.9105
Daidzein 1.1767 1.1979 1.1885 0.7792 0.8354 0.8222
Decaethylene glycol 1.2953 1.1878 1.1798 0.7934 0.8182 0.7254
DECANOYLCARNITINE 0.8728 1.0974 1.3792 0.7401 1.0244 0.8860
Decanoyl-L-Carnitine 1.5794 1.4880 1.6860 0.3818 0.4175 0.4473
Decanoyl-L-carnitine D3 1.0103 1.1632 1.1699 1.0944 0.4338 1.1284
DEET 0.2051 0.2908 0.1580 7.9835 0.1447 0.3508
DEOXYCARNITINE 1.2988 1.2569 1.2872 0.6639 0.7668 0.7264
DEOXYCHOLATE 1.9859 1.9718 1.9770 0.0202 0.0234 0.0217
deoxycholic acid 2.0021 1.9640 1.9296 0.0260 0.0325 0.0459
deoxycommendamide (putative) or in source fragment -H2O observed in AGP sample 0.0993 0.0991 0.0724 1.9517 1.8809 1.7464
Deoxykhivorin 2.1124 1.9978 1.8644 0.0095 0.0077 0.0082
DEP_178.1226_15.3 1.8391 1.6075 1.5465 0.3172 0.3045 0.3852
D-(+)-Glucosamine 0.1338 0.3720 0.3120 1.0476 1.9157 2.2187
Diazepam 1.1044 1.6130 0.5809 NA NA 0.0175
Dibutylphthalate 0.8982 1.1441 1.3510 0.8139 0.6123 1.1804
Dibutyl phthalate 1.0359 1.0268 0.9315 0.9754 1.0549 0.9755
DIBUTYL SEBACATE 1.6534 1.6677 1.6780 0.0003 0.0004 0.0005
Dicoumaroyl Spermidine 1.9626 1.9491 1.8941 0.0657 0.0629 0.0657
Dicyclohexylamine 0.5868 0.5131 0.5981 1.5435 1.3771 1.3815
Dicyclohexylurea 0.0488 0.1122 0.0710 5.5859 0.0941 0.0879
Diethyl-phthalate 1.0549 0.4094 0.2227 5.8264 NA NA
Diferuloyl putrescine 2.0354 1.9941 1.9658 0.0015 0.0017 0.0014
Dihydrosphingosine 0.7228 0.4501 0.4839 0.7964 2.2666 1.2802
Diisobutyl phthalate 1.0820 1.9406 1.2031 0.6556 0.5576 0.5611
Dimethyl sulfoxide 1.0293 0.9006 0.9353 0.9513 1.0910 1.0925
Dimethyl??sulfoxide 1.5782 2.0179 1.8699 0.1732 0.1821 0.1788
dimethyl(tetradecyl)amine 1.4615 1.6560 1.6637 0.7136 0.0909 0.4143
Di-n-butyl phthalate 1.2360 1.6052 1.2514 0.0562 0.0743 0.0530
Dioctyl Phthalate 0.7835 1.0990 1.3475 1.3288 0.7187 0.7225
Diosgenin 1.4394 1.0427 1.8581 0.5818 0.5824 0.4956
Diphenylamine 0.6576 0.7044 0.5963 1.3748 1.3566 1.3104
Diphenylphosphine oxide 0.0374 0.4346 1.3505 0.7991 1.5152 1.1425
DL-Norleucine 0.7665 0.7249 0.6928 1.2200 1.2325 1.3633
DodeDecanoyl-L-carnitine D3 0.7894 0.1921 0.1613 1.1508 1.8527 1.8537
D-ribo-Phytosphingosine 0.7356 0.4413 1.0990 2.0295 0.8087 1.3958
D-sphingosine 0.4629 0.3743 0.2662 1.3688 1.8312 1.6966
Ecgonine-methyl-ester (EME) 1.5470 1.5691 1.5912 0.4355 0.4163 0.4409
Enterodiol 0.8293 0.9778 1.1447 1.0910 0.9069 1.0503
Epigallocatechin 0.0552 0.0680 0.0605 1.8002 1.9630 2.0532
Erucamide 0.8781 0.9038 0.9016 1.1877 1.0599 1.0689
Ethyl 3-(N-butylacetamido)propionate 0.7219 0.7693 0.7448 1.2253 1.2360 1.3028
Exemestane 2.0203 1.9823 1.9568 0.0098 0.0168 0.0140
FAD 0.0277 0.0111 0.0115 1.5522 1.9685 2.4289
Fenpropimorph 1.2911 1.2995 1.2326 0.0078 0.0146 0.0092
FERULATE 0.9436 1.0444 1.0121 NA NA NA
Flavin??adenine??dinucleotide 0.0879 0.0525 0.0245 2.8610 1.4382 1.5358
Flavone base + 3O, O-HexA 0.7526 1.0163 1.2646 0.9929 0.7539 1.2197
Fluvoxamine 1.8597 1.8409 1.7003 0.1974 0.2179 0.1838
Folic acid 0.0642 0.1032 0.1229 1.8672 1.6779 2.0152
Gabapentin 1.2566 1.9560 1.0361 0.2263 0.3816 0.6736
Gabapentin-lactam 1.1446 1.7683 0.5463 0.7843 0.9951 0.0259
GAMMA-CAPROLACTONE 0.7631 0.6647 0.7340 1.2552 1.2940 1.2890
Gamma-glutamylcysteine 0.3563 0.3993 0.3167 1.6584 1.6413 1.6280
gamma-Glutamylleucine 1.4903 1.5341 1.5156 0.4404 0.5123 0.5074
Genistein 1.8487 1.7667 1.7598 0.2028 0.2153 0.2067
Gentisyl alcohol 1.3633 1.0922 0.8708 0.0174 0.0248 NA
Glutamate 0.1630 0.1116 0.1259 1.2568 1.1840 1.7048
GLUTAMIC ACID 0.4342 0.4227 0.4425 1.4911 1.5408 1.6687
Glutamic acid gamma methyl ester 0.2492 0.2648 0.3172 1.6945 1.6153 1.8591
Glutamine 1.2661 1.0891 1.3471 0.3397 1.1021 0.8730
Glutamine; AIF; CE10; CorrDec 1.4279 1.5047 0.7125 0.6883 0.5869 0.9304
Glutamine; LC-tDDA; CE40 1.0085 0.2862 0.5828 0.8762 1.9399 1.3064
Glutamylphenylalanine (isomer of 1503) 0.9114 0.9306 0.8716 1.1129 1.0899 1.0835
Glutaryl-carnitine; AIF; CE30; MS2Dec 0.5797 0.3103 0.5184 1.3749 1.5251 1.6915
Glutathione 0.0021 0.0023 0.0030 2.0697 1.9849 1.9380
Glutathione oxidized 0.0073 0.0085 0.0112 1.9990 2.0204 1.9535
GLYCEROL-MYRISTATE 0.9855 0.9844 1.0301 NA NA NA
Glycitein 1.6307 1.6055 1.5988 0.3765 0.3938 0.3947
GLYCOCHENODEOXYCHOLIC ACID 1.6713 1.6644 1.6615 0.0021 0.0008 0.0015
GLYCOCHOLATE 1.3847 0.9510 1.3204 0.7887 0.7782 0.7771
Glycohyocholic acid 0.5028 0.5186 0.5321 1.4656 1.4489 1.5320
Glycohyodeoxycholic acid 1.8086 1.7207 1.6686 0.2886 0.2327 0.2808
Glycyl-L-proline 1.5200 1.7402 1.5418 0.0025 0.0191 0.0281
Glycyl-proline; LC-tDDA; CE20 0.4944 0.4480 0.4821 1.4791 1.6055 1.4910
Gly-Leu 1.2227 1.2535 1.2610 0.7376 0.7502 0.7750
Guanine 1.6741 1.6413 1.6243 0.2894 0.1537 0.6173
Guanosine 1.7618 1.7644 1.8333 0.1952 0.2016 0.2436
h_60_epimethendiol 0.0132 0.0112 0.0119 2.1911 1.9206 1.8520
Hexanoyl-carnitine; AIF; CE30; CorrDec 1.4305 1.8692 2.1303 0.1920 0.1615 0.2165
HEXANOYLGLYCINE 0.0228 0.0176 0.0381 1.8747 1.9433 1.9396
Hexanoyl-L-Carnitine 1.0562 2.1265 1.8062 0.5169 0.3410 0.1533
Hippuric acid 0.1832 0.2156 0.2003 1.5121 1.8455 2.0432
Hirsuteine 0.2027 0.2430 0.2143 1.7473 1.7026 1.8900
Histidine 0.0435 0.0447 0.0483 1.9525 1.9138 1.9972
Homoserine 1.1256 1.1081 1.1284 0.8985 0.8891 0.8503
Homostachydrine 0.6885 0.6764 0.6730 1.2305 1.3372 1.3943
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N 1.1565 1.2574 1.0558 0.8110 1.0080 0.7114
hyocholic acid 1.9472 1.9790 1.9887 0.0267 0.0302 0.0282
Hypoxanthine 0.0589 0.0537 0.0340 1.7192 2.0322 2.1020
Indole-3-acetyl-L-alanine 0.7378 0.7877 0.7993 1.1733 1.2780 1.2239
Indole-3-carbinol 1.7159 1.7294 1.7833 0.2106 0.2735 0.2872
Indole-3-carboxyaldehyde 1.5706 1.6267 1.6084 0.3846 0.3986 0.4111
INDOLE-3-ETHANOL 1.9307 1.8412 1.8110 0.0895 0.0732 0.1027
INDOLEACETIC ACID 0.0458 0.4449 1.3375 0.7992 1.1015 1.7414
Indoline 1.6936 1.4006 1.3183 0.5277 0.5180 0.5418
INOSINE 0.8052 0.8082 0.8409 1.1368 1.1807 1.2282
Isobutyryl-carnitine; LC-tDDA; CE10 1.5245 1.4611 1.4131 0.5615 0.5309 0.5089
Isoleucine 0.5175 0.5861 0.4101 1.3403 1.4528 1.6932
Isotalatizidine 1.2744 1.2615 1.2879 0.0140 0.0082 0.0067
IS_PHENYLALANINE-2,3,4,5,6-D5 1.2346 1.2567 1.2501 0.7347 0.7487 0.7753
IS_TRYPTOPHAN-2,4,5,6,7-D5 0.8393 0.8452 0.8452 1.1289 1.1571 1.1844
Kynurenic acid 1.9883 2.0094 1.9941 0.0027 0.0022 0.0033
KYNURENINE 0.0528 0.0517 0.0537 1.8844 1.9479 2.0096
Lactamide 0.4123 0.4710 0.4266 1.4990 1.5300 1.6612
LACTULOSE 0.5377 0.4272 0.4344 1.5017 1.5270 1.5720
L(+)-Arginine 1.7992 1.6896 1.7752 0.1388 0.2236 0.3737
Lauramidopropyl betaine 0.4585 0.4589 0.4513 1.7542 1.4060 1.4710
LAUROYLCARNITINE 1.8421 1.7493 1.7236 0.2281 0.2329 0.2241
Lauryl diethanolamide 1.2047 1.2497 1.2873 0.8974 0.6540 0.7068
Lauryldiethanolamine 0.9109 0.9141 0.8975 1.0999 1.0339 1.1435
Lauryldimethylamine Oxide 0.9049 1.3961 1.5909 1.6933 0.1856 0.2292
L-beta-Homoleucine 0.1725 0.1993 0.1911 1.7560 1.8233 1.8578
L-Carnitine 0.1367 0.1157 0.1506 1.8135 1.8692 1.9143
lenticin 1.8215 1.7030 1.7269 0.2140 0.2794 0.2551
L-(+)-Ergothioneine 0.1694 0.2329 0.2017 1.6223 1.8732 1.9005
Leucine 0.8532 0.8319 0.8028 0.8983 1.2882 1.3255
Leucine_Enkephalin 0.8027 0.7914 0.7826 1.1978 1.2064 1.2192
Leucyl-leucine; LC-tDDA; CE10 1.7481 1.7490 1.8431 0.2148 0.2109 0.2341
L-Glutamine 0.9600 0.6424 0.6675 1.0355 1.6207 1.0738
L-Histidine 0.5652 0.7185 0.5465 1.9174 0.9387 1.3137
LID_235.1805_10.1 1.7044 1.7414 1.8608 0.4330 0.0565 0.2039
Lidocaine-N-Oxide 1.2043 1.2410 1.2208 0.0014 0.0005 NA
?-linolenic acid 1.9507 2.0081 1.9752 0.0400 0.0054 0.0206
Linoleyl-carnitine; AIF; CE30; CorrDec 1.1687 1.1121 1.0262 0.8151 0.9625 0.9156
Linoleyl-carnitine; LC-tDDA; CE20 0.5953 0.8108 1.3897 3.1642 0.0077 0.0325
L-Isoleucine 0.1568 0.0773 0.0821 2.0514 1.8157 1.8166
L-Methionine 0.4095 0.4212 0.4170 1.5308 1.5661 1.6555
Loliolide 1.0921 1.0497 1.0550 0.9489 0.9240 0.9302
L-Ornithine 0.0155 0.0171 0.0214 1.9625 1.9401 2.0433
LPC 16:0 0.2891 0.2970 0.2963 1.7383 1.6964 1.6828
LPC 18:1 1.2988 1.2570 1.2466 0.6761 0.7581 0.7633
LPC 18:2 0.5486 0.5428 0.5567 1.4785 1.4421 1.4313
LPC 18:3 0.1866 0.1912 0.1845 1.8350 1.8052 1.7975
L-Pipecolic acid 1.5030 1.5040 1.5038 0.4843 0.4838 0.5211
LUMICHROME 1.5492 1.5662 1.5577 0.4294 0.4526 0.4449
LYSINE 0.1444 0.1433 0.1451 1.8187 1.8539 1.8946
LysoPC(0:0/18:0) 0.0723 0.0609 0.0750 1.7301 1.7691 2.2927
MAG 1.5445 1.6238 1.6234 0.4110 0.4163 0.3809
Maltol 0.5914 0.3706 0.2314 1.0445 1.9383 1.8238
maltotriose 0.5357 0.5623 0.5628 1.4593 1.4007 1.4791
Mefenamic acid 0.2856 0.2816 0.2894 1.5219 1.8121 1.8094
Methionine 0.7203 0.7540 0.7380 1.2787 1.2534 1.2556
Methylhippuric acid 0.2286 0.2257 0.2230 1.7283 1.7850 1.8095
Methyl-hippuric acid; LC-tDDA; CE20 0.8269 1.4496 1.5773 0.6816 0.9189 0.3275
Methylimidazoleacetic acid; LC-tDDA; CE40 1.9509 2.0565 1.9649 0.0082 0.0097 0.0098
Methyl Salicylate 0.5325 0.4574 0.4738 1.7989 1.4152 1.3222
Methyl trans-styryl ketone 0.3164 0.4242 0.2300 1.0748 1.2302 1.3714
Methyltyrosinate 1.0785 1.0430 1.0520 0.9424 0.9150 0.9691
MMV688990 0.7421 0.9491 0.9484 1.1609 1.1308 1.0687
Mono-iso-butyl phthalate 0.9579 0.8706 1.0541 1.1722 0.9816 0.9637
monoolein 1.3415 1.3552 1.2885 0.7361 0.6677 0.6110
Morphine_3_Glucuronide 0.4745 0.7666 0.9167 1.2578 1.3133 1.2712
Myristamidopropyl betaine 0.7033 0.6836 0.7191 1.3654 1.2403 1.2884
Myristoyl-carnitine; AIF; CE10; MS2Dec 1.2825 0.8399 0.4240 0.9936 1.3392 1.1208
Myristoyl-carnitine; LC-tDDA; CE30 0.3913 2.2244 2.8351 0.3777 0.0869 0.0845
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 0.0573 0.0543 0.0564 1.9288 1.9967 1.9066
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide 1.9506 1.9642 1.9571 0.0392 0.0435 0.0454
N1-ACETYLSPERMINE 1.7999 1.7932 1.8327 0.0285 0.0235 0.0365
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec 0.5831 0.6210 0.5993 1.4375 1.3541 1.4051
N-(2,4-Dimethylphenyl)formamide 0.8825 0.8745 0.7763 1.1664 1.1041 1.1962
N2,N2-Dimethylguanosine 0.3387 0.3470 0.3578 1.6587 1.6340 1.6638
N-[3-(Dimethylamino)propyl]dodecanamide 0.9504 0.9737 1.3220 1.1798 0.9387 0.6354
N6-(DELTA2-ISOPENTENYL)-ADENINE 1.8728 1.8668 1.8206 0.1519 0.1453 0.1426
N6-Methyladenosine 1.3670 1.1131 1.2712 0.6287 0.6887 0.9313
N6-Succinyladenosine; AIF; CE30; MS2Dec 0.1518 0.1593 0.1516 1.9439 1.8417 1.7517
N6-Threonylcarbamoyladenosine 0.4387 0.3873 0.2709 1.8309 2.4094 0.6629
N-Acetyl-5-hydroxytryptamine 0.7074 0.7199 0.7139 1.2670 1.2177 1.3742
N-ACETYL-ASPARTIC ACID 0.8151 1.8192 0.8717 NA 0.0936 0.5923
N-Acetyl-cysteine; LC-tDDA; CE20 0.0946 0.0929 0.0644 1.3180 1.2908 1.1563
N-Acetyl-cysteine; LC-tDDA; CE30 0.0034 0.1066 0.0097 1.0781 1.4805 1.0703
N-Acetyl-cysteine; LC-tDDA; CE40 0.0287 0.0228 0.0250 2.0175 1.9695 1.9364
N-Acetylcytidine 0.7403 0.6469 0.6779 0.9979 1.3719 1.5651
N-ACETYLGALACTOSAMINE 1.7519 1.8584 1.8168 0.1726 0.1975 0.2029
N-Acetylglutamic acid 1.6136 1.5298 1.6790 0.3947 0.3703 0.4126
N-Acetyl-leucine; LC-tDDA; CE10 0.9618 1.0219 1.0346 0.9290 1.0079 1.0449
N-Acetyl-leucine; LC-tDDA; CE20 0.4479 0.4847 0.4932 1.4633 1.5621 1.5488
N-Acetylmethionine 0.6917 0.6680 0.7032 1.2955 1.2964 1.3452
N-ACETYLMURAMIC ACID 1.8521 1.7614 1.8674 0.0048 0.0082 0.0100
N-Acetylphenylalanine 0.3988 0.4037 0.4230 1.5788 1.6105 1.5852
N-ACETYLPUTRESCINE 1.0459 1.1398 1.1468 0.0025 NA NA
N-ACETYLTRYPTOPHAN 0.7814 0.6545 0.7295 1.1283 1.3712 1.3351
N-Acetyl-tyrosine; LC-tDDA; CE30 1.0141 1.0985 1.0761 1.1183 1.2185 0.4745
N-C18:0 Phytoceramide 0.9842 0.9893 1.0265 NA NA NA
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 1.9526 1.9683 2.0071 0.0227 0.0245 0.0249
NCGC00169296-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0.5199 0.3990 0.1404 1.6948 1.6253 0.9939
NCGC00332267-02!N-(2-phenylethyl)acetamide 1.9899 1.9636 2.0127 0.0098 0.0097 0.0143
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 0.3450 0.3395 0.3142 1.7696 1.6940 1.5376
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 2.0017 1.9746 2.0089 0.0046 0.0063 0.0039
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine 2.5651 0.7242 1.2324 0.0603 0.4961 0.4296
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 0.5986 0.3567 0.7070 1.3720 1.3346 1.6310
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 1.3946 1.3562 2.1600 0.0383 0.0636 0.0319
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0.2652 0.2701 0.7770 1.1557 1.8368 1.6952
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide [IIN-based on: CCMSLIB00000845102] 1.9251 1.8925 1.9899 0.0604 0.0584 0.0738
N-(CINNAMOYL)GLYCINE 0.0658 0.0725 0.0673 1.8748 1.8258 1.9380
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.3241 0.3085 0.3263 1.6427 1.6294 1.7689
N-Fructosyl isoleucine 0.0657 0.0943 0.1031 1.9038 1.8806 1.9525
NICOTINAMIDE 0.0111 0.0118 0.0117 1.9563 1.9703 2.0389
NICOTINATE 1.9888 1.9745 1.9741 0.0217 0.0174 0.0234
Nicotine 1.6724 1.4163 1.5313 0.4969 0.4530 0.4300
Nicotinic acid 1.9434 1.9889 2.0000 0.0171 0.0213 0.0292
N-Isovalerylglycine 0.0097 0.0134 0.0310 1.8351 1.6958 1.9275
N-lauroylethanolamine 0.7387 0.8423 0.8160 1.3019 1.1288 1.1723
N-Methyldodecylamine 0.9207 0.9584 1.0467 1.7046 0.5636 0.8059
N-METHYLNICOTINAMIDE 2.7329 0.7977 0.7741 0.8528 0.6905 0.9861
N,N-Dimethyldecylamine 0.3275 0.9844 0.7524 1.1669 1.3879 1.3809
N,N-Dimethyldecylamine oxide 1.2963 1.1498 1.2218 0.6517 0.8394 0.8411
N,N-Dimethyldodecylamine 0.4267 0.2297 0.2397 1.2884 2.5502 1.2653
N,N-Dimethyldodecylamine N-oxide 0.7556 0.7467 0.7530 1.2448 1.2680 1.2318
N,N-Dimethylguanosine; LC-tDDA; CE40 0.3757 0.3870 0.3967 1.4620 1.8108 1.5678
N-(n-octyl)-2-pyrrolidinone 0.4333 0.4804 0.4220 2.1168 1.2650 1.2826
Nonaethylene glycol 1.1518 1.2651 1.0784 0.7722 0.8586 0.8738
Norethindrone 2.0065 1.9476 2.0202 0.0075 0.0095 0.0087
Norharman 1.8084 1.5586 1.6112 0.3470 0.3457 0.3291
N(PAI)-METHYL-L-HISTIDINE 0.6789 0.9372 0.7148 1.1507 1.3570 1.1615
O6-MeG 0.3598 0.4718 0.4050 1.7074 1.5970 1.4590
Octaethylene glycol 1.3177 1.1027 1.5186 0.4747 0.3529 0.5766
OCTANOYLCARNITINE 1.2450 2.0429 1.4637 0.3723 0.2455 0.2745
Octenoyl-carnitine; LC-tDDA; CE10 1.7399 1.7014 1.1940 0.3973 0.4962 0.4712
Octenoyl-carnitine; LC-tDDA; CE30 1.4368 1.7644 1.8703 0.0310 0.0882 0.0399
Oleoyl Ethanolamide 1.7274 1.7060 1.7337 0.2785 0.2809 0.2735
Oleoyl-L-Carnitine 0.4711 1.7183 2.9181 0.6276 0.1166 0.1483
oroxindin 0.4124 0.4637 0.3605 1.3442 1.2891 1.4271
ortho-Chlorophenylpiperazine 0.9082 0.7676 1.6801 0.6252 0.0180 0.4944
Ortophosphate 0.0097 0.0125 0.0076 2.0391 2.0310 1.9001
Palmitoylcarnitine 0.7464 1.1591 1.5767 2.2134 0.1397 0.1646
Palmitoyl-carnitine; AIF; CE30; CorrDec 0.4900 0.3021 0.2447 1.3057 2.1273 1.5303
Palmitoylcarnitine cation 1.8509 1.8368 1.8474 0.3330 0.0655 0.0665
Pantethine 1.7938 1.8468 1.8743 0.0669 0.0556 0.0498
PANTOTHENATE 0.2248 0.2354 0.2329 1.6759 1.8289 1.8021
PANTOTHENIC ACID 0.2151 0.3298 0.3272 1.7008 1.7029 1.7243
Paraxanthine 1.8044 0.6842 0.6775 1.1649 0.9928 0.6373
Paroxetine 1.4152 1.6634 1.2428 0.0443 0.3859 0.1270
PC(16:0/0:0) 1.5341 1.2827 1.5076 0.5078 0.5898 0.5779
PC(16:0/18:1(9Z)) 1.3739 1.4541 1.4905 0.5662 0.5484 0.5669
PC 17:0-20:3-d5_ISTD 0.0156 0.0181 0.0363 2.0042 1.9284 1.8369
p-Coumaraldehyde 0.7521 1.1709 2.0727 0.6912 0.4090 0.4632
Petiline 1.2368 1.5447 1.9300 0.4227 0.3322 0.3260
Phenylacetylglutamine 0.8530 0.4675 0.6171 1.4024 1.3278 1.3322
PHENYLACETYL-GLUTAMINE 1.0155 0.5922 0.7718 1.2124 1.1981 1.2100
Phenylalanine 1.8892 1.7871 1.8230 0.1083 0.1964 0.1960
PHENYLETHANOLAMINE 0.4219 0.4183 0.4174 1.6034 1.5830 1.5560
Phenylethylamine 1.7748 1.7630 1.8094 0.2168 0.2104 0.2255
Phosphorylcholine; LC-tDDA; CE30 0.2101 0.2202 0.2168 1.7596 1.7697 1.8236
Phosphorylcholine; LC-tDDA; CE40 0.3995 0.3372 0.3335 1.5892 1.6822 1.6584
Phthalic acid 0.9871 1.8713 1.8419 0.5413 0.3061 0.4523
Phytosphingosine 1.9319 1.8893 1.8683 0.1014 0.1051 0.1039
Phytosphingosine (not validated, isomer of 1696) 0.9109 0.8003 0.7985 1.1373 1.1324 1.2206
Picolinic acid 1.3680 1.5877 1.4644 0.0644 0.0758 0.0235
Pilocarpine 1.9917 2.0072 1.9394 0.0233 0.0139 0.0244
Pipecolic acid 0.1612 0.1577 0.1501 1.8347 1.8783 1.8180
Piperine 0.8650 0.9802 1.3100 NA 0.3591 NA
Pirimicarb-desamido 1.2783 1.2890 1.2367 0.7353 0.7463 0.7144
P-OCTOPAMINE 0.6610 0.6655 0.6608 1.3288 1.3413 1.3426
Prolinamide 0.0506 0.0478 0.0436 1.8584 1.8102 1.8721
PROLINE 0.0259 0.0269 0.0256 1.9615 1.9855 1.9744
Proline betaine 1.4159 1.4159 1.3798 0.5206 0.6398 0.6278
PROPIONYLCARNITINE 0.6491 0.5761 0.5783 1.3925 1.3883 1.4157
PURINE 1.2669 0.7128 1.2865 0.7038 0.7199 1.3100
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N 0.7649 0.9985 0.9239 1.0676 1.2239 1.0212
Putrescine 1.6768 1.8101 1.8199 0.2079 0.2340 0.2512
Pyridine 0.2294 0.3764 0.4217 1.7193 1.5819 1.6713
Pyridoxal 1.9090 1.8460 1.7712 0.0459 0.0683 0.0408
Pyridoxine 1.5437 1.5906 1.6637 0.3893 0.4091 0.4036
PYROGLUTAMATE 0.3888 0.5242 0.4745 1.4811 1.4118 1.7195
PYROGLUTAMIC ACID 0.2961 0.1084 0.2693 1.7526 1.7641 1.8095
Quetiapine 0.8555 0.9091 1.7536 0.5351 0.1022 0.1517
Quinaldic acid 1.9545 2.0327 1.9990 0.0042 0.0050 0.0047
Quinoline; LC-tDDA; CE30 0.0515 0.0850 0.0628 1.9810 1.9723 1.8474
Quinolone 2.0236 1.9894 1.9706 0.0052 0.0058 0.0054
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.9431 1.9611 1.9449 0.0514 0.0499 0.0496
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 1.9873 1.9584 2.0076 0.0175 0.0155 0.0136
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.3391 1.3520 1.3135 0.6456 0.6824 0.6673
(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.9134 1.9564 1.9536 0.0563 0.0627 0.0576
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.0219 1.9635 2.0011 0.0042 0.0040 0.0053
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.2634 1.1754 1.2268 0.0015 0.0016 0.0022
RIBOFLAVIN 0.2887 0.2912 0.2951 1.7384 1.7182 1.6683
(R)-(-)-Phenylephrine 1.3805 1.3657 1.4132 0.0073 0.0002 0.0067
S-Adenosyl-L-homocysteine 0.0432 0.0519 0.0516 3.0257 1.1446 1.6830
Sarcosine; AIF; CE10; MS2Dec 0.7174 0.7314 0.8152 1.1877 1.2286 1.3197
Serotonin 1.8068 1.9415 1.8675 0.1164 0.1264 0.1414
Serylleucine 1.7510 1.7583 1.8140 0.2531 0.2087 0.2149
S-Methyl-methionine; LC-tDDA; CE20 NA 0.0390 0.0298 1.2079 1.2178 1.2166
sn-Glycero-3-phosphocholine 0.5810 0.5164 0.8693 1.3427 1.2137 1.4770
SPERMIDINE 1.4743 1.4871 1.4782 0.5075 0.5410 0.5120
SPERMINE 1.4031 1.5559 1.4007 0.5087 0.4958 0.6359
SPHINGANINE 1.3920 1.3923 1.4177 0.5320 0.6385 0.6276
Sphinganine (C17 base) 1.9363 2.0066 2.0224 0.0118 0.0110 0.0118
SPHINGOMYELIN 0.4228 0.4997 0.6044 1.5647 1.4861 1.4222
Sphingosine 0.2913 1.0332 2.5686 1.6198 0.2030 0.2840
Stearoyl-carnitine; LC-tDDA; CE20 0.5080 0.7325 1.1638 3.3160 0.1269 0.1528
Stearoyl-L-Carnitine 0.4875 0.4459 0.3040 1.1532 2.2557 1.3537
Stercobilin 2.0382 1.9265 2.0031 0.0101 0.0102 0.0118
TAG(50:1) 0.5728 0.7321 0.8113 1.5877 1.3502 0.9459
Taurine; AIF; CE10; CorrDec 0.0850 0.0943 0.0872 1.8524 1.9278 1.9534
Taurocholic acid 0.3899 0.3983 0.3879 2.3904 1.6998 0.7337
Taurodeoxycholate 0.3074 0.3100 0.2456 3.4123 0.9254 0.7992
?-Tauromuricholic acid 0.4854 0.4670 0.4698 1.5467 1.5205 1.5106
TAUROURSODEOXYCHOLIC ACID 1.0649 1.4236 1.9290 1.0845 0.2328 0.2652
Theobromine 0.7062 1.3338 1.2864 1.8423 NA 0.0452
THIAMINE 1.8831 1.7923 1.8845 0.1468 0.1456 0.1476
Thionin 0.1119 0.1162 0.1048 2.0242 1.6287 2.0142
Thymine 1.8769 1.8897 1.9008 0.0981 0.1120 0.1226
TIGLYL GLYCINE 0.1673 0.1541 0.2113 1.6507 1.8608 1.9558
Tramadol 1.3988 1.2472 0.9886 0.0743 0.0223 NA
Trazodone 1.4123 1.8026 0.8673 0.1010 0.1040 0.0324
TREHALOSE 1.1070 1.1241 1.1110 0.8827 0.8795 0.8956
Tri(butoxyethyl) phosphate 0.7503 0.7297 0.7514 1.2445 1.2127 1.3114
Tributylamine 0.9290 0.9295 0.9244 1.0667 1.0902 1.0603
Tricin 2.0109 1.9946 1.8460 0.0554 0.0459 0.0472
Triethyl phosphate 0.5253 0.5637 0.5500 1.3160 1.5262 1.5188
TRIMETHYLAMINE 0.5367 0.5315 0.8265 1.5924 1.4437 1.0691
TRIMETHYLAMINE N-OXIDE NA NA NA NA NA NA
Tri-N-butyl phosphate 0.9175 0.9759 1.0329 1.1013 0.9766 0.9957
Triphenylphosphine oxide 0.6933 0.6622 0.6539 2.0695 0.9485 0.9726
Tryptamine 1.4861 0.4967 0.5042 1.0919 1.2164 1.2047
Tryptophan 0.1353 0.1371 0.1390 1.8281 1.8490 1.9114
Tyramine 1.2082 0.8944 1.1010 0.9789 0.8060 1.0115
Tyrosine 0.5075 0.2889 0.2382 1.6924 1.6683 1.6048
URACIL 1.1595 1.1612 1.1956 0.7942 0.8517 0.8379
Uric acid 1.2543 1.6598 0.8495 0.0182 0.0121 0.1852
URSOCHOLIC ACID 1.6153 1.6192 1.6276 0.3775 0.3793 0.3811
URSODEOXYCHOLATE 1.8949 2.0342 2.0543 0.0057 0.0054 0.0055
Valeryl-carnitine; AIF; CE30; CorrDec 0.2012 0.1938 0.2074 1.7961 1.8182 1.7834
Valine 0.9755 1.0405 0.9534 1.0648 0.8484 1.1174
Valsartan 1.2553 1.5771 1.2361 0.7772 0.5719 0.5825
Voacamine 1.0798 1.0431 1.0436 NA NA 0.0012
Walleminone 1.9353 1.9534 1.9248 0.0067 0.0074 0.0069
Xanthine 0.6468 0.6265 0.6208 1.4231 1.3512 1.3316
XANTHOSINE 0.3653 0.3815 0.3335 1.6391 1.6861 1.5945
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 1.8487 1.8438 1.7955 0.0054 0.0048 0.0042
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid 1.7498 1.7735 1.7837 0.2352 0.2267 0.2311
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Source:Feces | MS2 CE:15V
F2Source:Feces | MS2 CE:30V
F3Source:Feces | MS2 CE:45V
F4Source:Liver | MS2 CE:15V
F5Source:Liver | MS2 CE:30V
F6Source:Liver | MS2 CE:45V
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