Data for (Study ST000694)
(Analysis AN001073)Values for each metabolite have been scaled by dividing by the mean across all factors Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study| Metabolite | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 |
|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | 0.5204 | 1.1781 | NA | NA | 1.5955 | 0.8426 | NA | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | 1.2098 | NA | NA | NA | NA | NA | 0.7902 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 1.3531 | 0.3989 | 1.5301 | NA | 0.6863 | 0.2758 | 0.8527 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 1.2757 | 0.2409 | 1.4865 | NA | 1.3497 | 0.4046 | 1.2429 | NA |
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 0.9192 | 0.7259 | 0.7006 | NA | 1.0559 | 1.5433 | 0.9802 | NA |
| 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- | 0.9225 | 0.9761 | 0.8859 | NA | 1.0602 | 0.4319 | 1.2407 | NA |
| 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- | NA | 0.6897 | 0.8773 | NA | 1.1410 | 1.3482 | 0.2475 | NA |
| 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- | 1.1583 | NA | NA | NA | 0.5991 | NA | 0.9259 | NA |
| 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | 1.3516 | 0.3658 | 0.7254 | NA | 1.1891 | 1.4891 | 0.8297 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- | 1.1988 | 0.0715 | 1.0545 | NA | 0.4551 | 1.3649 | NA | NA |
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- | NA | 0.9653 | 1.4800 | NA | 0.1497 | 0.5731 | 1.4559 | NA |
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- | NA | 0.7808 | 0.5246 | NA | NA | 0.9113 | 1.3719 | NA |
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- | NA | 1.0029 | 0.7976 | NA | NA | 1.3989 | NA | NA |
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M-H)- | NA | 0.9703 | 1.1526 | NA | NA | 0.8268 | 1.2399 | NA |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 0.6962 | 0.5612 | 1.1154 | NA | 0.6283 | 1.8302 | 1.1169 | NA |
| 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- | 1.2107 | NA | 0.6256 | NA | 1.1774 | 1.5318 | 0.3591 | NA |
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 0.9572 | 1.5778 | 0.9624 | NA | 0.9039 | 0.6425 | 0.8715 | NA |
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | 1.2087 | NA | NA | NA | NA | NA | 0.7913 | NA |
| 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- | 0.7855 | NA | NA | NA | 0.7563 | 1.6714 | 0.7868 | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- | 1.1556 | NA | NA | NA | 0.8444 | NA | NA | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 0.4671 | 0.7622 | 0.6061 | NA | 0.3697 | 1.9631 | 0.9339 | NA |
| 3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)- | NA | 0.0301 | 1.1004 | NA | 2.0037 | 0.7509 | 1.1783 | NA |
| 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] | 0.5647 | 0.8577 | 0.5115 | NA | 0.8606 | 0.9432 | 1.3144 | NA |
| 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- | 0.2354 | 3.4099 | NA | NA | 0.1774 | NA | NA | NA |
| 3^-CMP (CAS# 63-37-6); (M-H)- | NA | 0.2761 | NA | NA | 1.6917 | 0.3405 | NA | NA |
| 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 1.6779 | 0.7613 | 0.6298 | NA | 1.3598 | 0.8191 | 0.8257 | NA |
| 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 0.9660 | 1.5858 | 0.9487 | NA | 0.9050 | 0.6425 | 0.8690 | NA |
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | 0.8484 | 1.1344 | 1.0912 | NA | 0.8628 | 0.9536 | 1.0833 | NA |
| 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- | NA | 1.1587 | 0.8413 | NA | NA | NA | NA | NA |
| 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- | 0.8613 | 3.1362 | 0.9845 | NA | NA | 0.9503 | 0.4325 | NA |
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| 4-COUMARATE (CAS# 501-98-4); (M-H)- | 1.3524 | 1.1741 | 0.9899 | NA | 0.5266 | 1.0782 | 0.8482 | NA |
| 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- | 0.3923 | 0.6631 | 0.8347 | NA | 0.3083 | 1.9008 | 1.1423 | NA |
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | 0.9267 | 0.9443 | 0.3724 | NA | 0.9014 | 1.3524 | 0.2048 | NA |
| 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- | NA | 1.2338 | NA | NA | NA | 0.9221 | NA | NA |
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 0.8499 | 0.4774 | 1.1935 | NA | 0.8162 | 1.1314 | 1.2696 | NA |
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 0.8499 | 0.4774 | 1.1936 | NA | 0.8162 | 1.1311 | 1.2697 | NA |
| 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- | 0.6974 | 1.0325 | 1.6494 | NA | 0.9637 | 0.9089 | 0.9127 | NA |
| 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- | NA | 1.2948 | NA | NA | NA | 0.4104 | NA | NA |
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 0.9813 | 1.3200 | 0.9889 | NA | 0.9342 | 0.8650 | 0.9428 | NA |
| 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- | 0.6621 | 1.2568 | 1.4431 | NA | 0.5165 | 1.1618 | 0.9926 | NA |
| 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- | 1.7437 | 0.7440 | 0.8412 | NA | 1.1963 | 0.5987 | 0.8598 | NA |
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | NA | 0.9362 | 0.9751 | NA | 0.8356 | 1.0958 | NA | NA |
| 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- | 1.1598 | NA | NA | NA | NA | NA | 0.8402 | NA |
| 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- | NA | NA | NA | NA | NA | 0.6272 | 1.3728 | NA |
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | 2.0961 | 0.2016 | 1.1247 | NA | 1.3700 | 0.3481 | 1.0313 | NA |
| 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- | NA | NA | NA | NA | 0.6162 | 0.7298 | 1.5972 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | 0.7154 | 0.7234 | 1.4579 | NA | 0.7581 | 0.5222 | 1.4680 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- | 0.5837 | 1.1957 | 0.9965 | NA | 0.7928 | 1.2681 | 1.1615 | NA |
| 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- | 0.9891 | 0.9654 | 1.1715 | NA | 0.4796 | 1.3656 | 0.7393 | NA |
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | 0.8541 | 1.1420 | 1.0951 | NA | 0.7949 | 0.9929 | 1.0906 | NA |
| 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- | 0.9511 | 0.7157 | 0.9166 | NA | 0.4333 | 1.3914 | 1.0971 | NA |
| ACETOACETATE (CAS# 541-50-4); (M-H)- | 1.1183 | NA | NA | NA | 0.7633 | NA | NA | NA |
| ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- | 0.6074 | 1.3529 | 0.7682 | NA | 0.9870 | 0.3535 | 1.1567 | NA |
| ADENOSINE (CAS# 58-61-7); (M+CL)- | NA | 0.9653 | 1.4800 | NA | 0.1497 | 0.5731 | 1.4559 | NA |
| ADENOSINE (CAS# 58-61-7); (M+HCOO)- | 0.1203 | 0.8914 | 1.3907 | NA | 0.3288 | 1.0743 | 0.9082 | NA |
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 0.9641 | 1.5823 | 0.9472 | NA | 0.9032 | 0.6412 | 0.8780 | NA |
| ADP-RIBOSE (CAS# ); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| ALLANTOIN (CAS# 97-59-6); (M-H)- | 0.7727 | 1.0950 | 0.9320 | NA | 0.6724 | 1.4655 | 1.3638 | NA |
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 1.5276 | 0.8751 | 0.5591 | NA | 1.7102 | 0.6487 | 0.8527 | NA |
| ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- | 1.9579 | NA | 0.9182 | NA | 0.1725 | NA | 0.0753 | NA |
| ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- | NA | 0.3929 | NA | NA | 1.4296 | NA | 0.7478 | NA |
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 1.1463 | 1.0608 | 0.8601 | NA | 0.9532 | 1.0042 | 0.9829 | NA |
| ARABITOL (CAS# 7643-75-6); (M+CL)- | 0.5113 | 0.9458 | NA | NA | 1.5971 | NA | NA | NA |
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 0.7651 | 0.8943 | 0.9591 | NA | 0.7320 | 1.4853 | 0.6633 | NA |
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 2.3192 | 0.4480 | 1.0270 | NA | 1.2591 | 0.4446 | 0.5904 | NA |
| ASPARAGINE (CAS# 70-47-3); (M-H)- | NA | 1.1073 | 0.8927 | NA | NA | NA | NA | NA |
| ASPARTATE (CAS# 56-84-8); (M-H)- | 0.7717 | 0.7466 | 0.4804 | NA | 0.7945 | 1.4244 | 1.2052 | NA |
| ASPIRIN (CAS# 50-78-2); (M-H)- | 1.8941 | 0.5728 | NA | NA | 0.5331 | NA | NA | NA |
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 0.6874 | 1.3713 | 0.7998 | NA | 0.5280 | 1.6552 | 0.9425 | NA |
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | NA | NA | NA | NA | NA | 1.1585 | 0.3661 | NA |
| BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- | NA | 1.0636 | NA | NA | NA | 0.9682 | NA | NA |
| BETA-ALANINE (CAS# 107-95-9); (M-H)- | 1.3711 | 0.5650 | 1.1683 | NA | NA | NA | 0.9797 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] | 1.1864 | 1.3089 | 0.8253 | NA | 0.6385 | 0.9015 | 1.1436 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] | 1.8855 | 1.0630 | 0.9039 | NA | 0.6177 | 0.8158 | 1.0449 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+CL)- | 2.5215 | 0.4815 | 0.8711 | NA | 1.6824 | 0.4002 | 0.4054 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- | 1.1180 | 0.7943 | 1.3583 | NA | NA | 0.8803 | 0.9758 | NA |
| BIOTIN (CAS# 58-85-5); (M-H)- | 0.9454 | 2.0117 | 0.6549 | NA | 0.5854 | 1.0961 | 0.3457 | NA |
| BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| BOC-LYS-OH (CAS# 13734-28-6); (M-H)- | 0.8981 | NA | NA | NA | 0.2093 | 1.4463 | NA | NA |
| BOC-PHE-OH (CAS# 13734-34-4); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- | 1.2466 | NA | 0.9740 | NA | NA | 0.7794 | NA | NA |
| CAFFEATE (CAS# 331-39-5); (M-H)- | 0.6944 | 0.2013 | 2.9198 | NA | NA | 0.4902 | NA | NA |
| CARNOSINE (CAS# 305-84-0); (M-H)- | 1.0597 | NA | 0.2248 | NA | 1.5133 | NA | 0.6293 | NA |
| CATECHOL (CAS# 120-80-9); (M-H)- | 2.2806 | 1.0018 | 0.2854 | NA | 1.7642 | 0.9854 | 1.2820 | NA |
| CELLOBIOSE (CAS# 528-50-7); (M+CL)- | 2.5216 | 0.4815 | 0.8711 | NA | 1.6828 | 0.4002 | 0.4050 | NA |
| CHOLATE (CAS# 81-25-4); (2M-H)- | 0.7543 | 1.2995 | 2.1597 | NA | 0.2218 | 0.7785 | 0.9179 | NA |
| CHOLATE (CAS# 81-25-4); (M+CL)- | 0.7178 | 1.3719 | 2.2348 | NA | 0.2282 | 0.8144 | 0.8214 | NA |
| CHOLATE (CAS# 81-25-4); (M-H)- | 0.9838 | 0.8557 | 1.5831 | NA | 0.7244 | 0.8476 | 1.0524 | NA |
| CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 1.4498 | 1.0050 | 0.6507 | NA | 0.6838 | 1.6858 | 0.4819 | NA |
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | NA | 0.6030 | NA | NA | 0.0519 | 0.9692 | 2.4066 | NA |
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 1.2196 | 1.3179 | 0.6152 | NA | 0.7885 | 1.3457 | 0.7300 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 1.0470 | 1.0306 | 1.1056 | NA | 1.0168 | 0.8250 | 0.9954 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 0.9639 | 1.1027 | 1.0715 | NA | 1.0114 | 0.8665 | 0.9993 | NA |
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | NA | NA | 0.7718 | NA | NA | 1.6847 | NA | NA |
| CITRATE (CAS# 77-92-9); (M-H)- | 1.5851 | 0.5074 | 0.7269 | NA | 1.8936 | 0.6348 | 0.6321 | NA |
| CITRULLINE (CAS# 372-75-8); (M-H)- | 0.3220 | 1.2620 | 2.1045 | NA | NA | 0.5247 | NA | NA |
| CMP (CAS# 63-37-6); (M-H)- | NA | 0.3150 | NA | NA | 1.6483 | 0.3883 | NA | NA |
| CORTICOSTERONE (CAS# 50-22-6); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- | 0.9144 | NA | NA | NA | NA | NA | 1.0856 | NA |
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| CORTISONE (CAS# 53-06-5); (M+HCOO)- | NA | 1.4976 | 0.4217 | NA | 1.0807 | NA | NA | NA |
| CREATINE (CAS# 57-00-1); (M-H)- | 0.9653 | 0.6175 | 0.9803 | NA | 1.2763 | NA | 1.0977 | NA |
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 0.6876 | 1.3699 | 0.7998 | NA | 0.5282 | 1.6555 | 0.9431 | NA |
| CYSTATHIONINE (CAS# 56-88-2); (M-H)- | 1.3606 | 1.6562 | 0.9541 | NA | 0.3456 | 0.8921 | NA | NA |
| CYSTINE (CAS# 56-89-3); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- | NA | NA | NA | NA | 0.9972 | NA | 1.0028 | NA |
| CYTIDINE (CAS# 65-46-3); (M+CL)- | NA | NA | NA | NA | NA | 1.8564 | 0.1436 | NA |
| CYTIDINE (CAS# 65-46-3); (M-H)- | 1.3952 | NA | 0.6280 | NA | 0.5933 | NA | NA | NA |
| DAMP (CAS# 653-63-4); (M-H)- | 1.3733 | NA | 0.7443 | NA | NA | NA | 0.9412 | NA |
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | 0.8505 | 1.5613 | 1.0654 | NA | 0.3726 | 0.9730 | 1.0243 | NA |
| DECANOATE (CAS# 334-48-5); (M-H)- | 1.2556 | 1.2321 | 0.7034 | NA | 0.6452 | 1.3523 | 0.6373 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- | 1.4496 | 0.8442 | NA | NA | 1.5674 | 0.8771 | 0.1813 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | 1.6339 | 0.4303 | 0.7175 | NA | 1.4404 | 0.3836 | 0.5883 | NA |
| DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- | NA | 0.5224 | 2.1604 | NA | NA | NA | 0.3172 | NA |
| DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- | 0.9441 | NA | NA | NA | 1.1841 | NA | 0.9277 | NA |
| DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- | 0.8022 | 1.9104 | 1.0762 | NA | 0.9164 | 0.2516 | 0.4886 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- | 1.0472 | 1.1701 | 2.0374 | NA | 0.1404 | 1.0008 | 0.3889 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | 0.7124 | 1.5042 | 1.4883 | NA | 0.3769 | 1.1192 | 0.6828 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | 1.3092 | 1.0630 | 2.2501 | NA | 0.3871 | 0.5440 | 0.5802 | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- | NA | NA | NA | NA | NA | 1.4485 | 0.5515 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | 0.1031 | 2.2631 | 0.0451 | NA | NA | 1.3995 | 0.0636 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M-H)- | NA | 2.2296 | 0.4267 | NA | 0.8331 | 1.7012 | 0.4449 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- | NA | 2.4855 | 0.9033 | NA | NA | 1.1154 | 0.4477 | NA |
| DETHIOBIOTIN (CAS# 533-48-2); (2M-H)- | 2.0308 | 0.1936 | 0.3930 | NA | 1.1235 | 0.1787 | 0.3724 | NA |
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- | 1.5287 | NA | NA | NA | 0.4713 | NA | NA | NA |
| DGDP (CAS# 653-63-4); (M-H)- | 1.3733 | NA | 0.7443 | NA | NA | NA | 0.9412 | NA |
| D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- | 1.5287 | NA | NA | NA | 0.4713 | NA | NA | NA |
| D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- | 1.6523 | NA | 0.7749 | NA | 0.1456 | NA | NA | NA |
| DGMP (CAS# 902-04-5); (M-H)- | 0.6033 | 1.8226 | 0.7631 | NA | 0.7179 | 0.3512 | 1.0520 | NA |
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | 1.1735 | 0.6279 | 1.2070 | NA | 1.0936 | 0.4436 | 1.9431 | NA |
| DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+CL)- | 0.6435 | 1.3143 | 0.7212 | NA | 0.8258 | 1.0283 | 1.3064 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 1.0208 | 1.3356 | 1.7461 | NA | 0.3709 | 1.7197 | 0.1914 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | 0.8834 | 1.4740 | 1.1067 | NA | 0.3931 | 1.0107 | 1.1040 | NA |
| DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- | 2.6915 | 0.5264 | 0.6653 | NA | 1.2346 | 0.3576 | 0.5047 | NA |
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | NA | NA | NA | NA | 0.5546 | 2.2293 | 0.8307 | NA |
| D-PSICOSE (CAS# 551-68-8); (M+CL)- | 1.4733 | 0.3839 | 1.0536 | NA | 0.9994 | 0.8325 | 1.1477 | NA |
| D-TAGATOSE (CAS# 87-81-0); (M+CL)- | 1.4672 | 0.3874 | 1.0552 | NA | 1.0009 | 0.8338 | 1.1466 | NA |
| DUMP (CAS# 964-26-1); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| EDTA (CAS# 60-00-4); (M-H)- | 0.3985 | 1.8493 | 0.4143 | NA | NA | 1.4408 | 0.6336 | NA |
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 1.2196 | 1.3179 | 0.6152 | NA | 0.7885 | 1.3457 | 0.7300 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 0.9475 | 1.1349 | 1.1606 | NA | 0.9105 | 0.8927 | 0.9987 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 0.9531 | 1.1212 | 1.1141 | NA | 0.9367 | 0.9144 | 0.9815 | NA |
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 0.6484 | 0.5145 | 0.8518 | NA | 0.5757 | 1.8942 | 0.7335 | NA |
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 0.9348 | 0.8207 | 0.7375 | NA | 1.0781 | 1.1896 | 1.1275 | NA |
| FERULATE (CAS# 1135-24-6); (M-H)- | 0.5169 | 0.7587 | 0.7662 | NA | 0.3622 | 1.7900 | 0.9823 | NA |
| FOLIC ACID (CAS# 59-30-3); (M-H)- | NA | NA | 0.9287 | NA | NA | NA | 1.0713 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+CL)- | 1.4663 | 0.3870 | 1.0544 | NA | 1.0002 | 0.8331 | 1.1496 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | NA | NA | NA | NA | NA | 0.3913 | 1.6087 | NA |
| FUMARATE (CAS# 110-17-8); (M-H)- | 1.1859 | NA | 0.7851 | NA | 1.3228 | 0.1727 | 0.7595 | NA |
| GALACTARATE (CAS# 526-99-8); (M-H)- | 0.3741 | 3.5642 | 0.6106 | NA | NA | 0.2299 | NA | NA |
| GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 0.2433 | 1.1807 | 0.9533 | NA | 0.0836 | 1.7519 | 0.4908 | NA |
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | 1.4657 | 0.5510 | 1.1913 | NA | 1.0794 | 0.4378 | 1.9178 | NA |
| GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- | NA | 1.4236 | 0.8661 | NA | 0.7952 | 1.4748 | 0.8418 | NA |
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 1.1482 | 1.0598 | 0.8602 | NA | 0.9521 | 1.0042 | 0.9831 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 0.9780 | 1.0003 | 1.1791 | NA | 1.0271 | 0.8246 | 0.9706 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 1.0356 | 1.1289 | 1.0241 | NA | 0.9858 | 0.8740 | 1.0182 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 0.9843 | 1.0839 | 1.0978 | NA | 0.9470 | 0.9167 | 0.9887 | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)- | 0.3741 | 3.5642 | 0.6106 | NA | NA | 0.2299 | NA | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 2.1875 | 0.3493 | 0.3802 | NA | 1.7661 | 0.8797 | 0.4280 | NA |
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | 1.1161 | 1.4002 | 1.2294 | NA | 0.3642 | 0.9780 | 0.9779 | NA |
| GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- | 1.9579 | NA | 0.9182 | NA | 0.1725 | NA | 0.0753 | NA |
| GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] | 1.6038 | 0.3061 | NA | NA | 4.7565 | 0.4074 | 0.2630 | NA |
| GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] | 1.1102 | 0.6161 | 1.2426 | NA | NA | 0.8742 | 1.1444 | NA |
| GLUCOSE (CAS# 50-99-7); (M+CL)- | 1.4663 | 0.3869 | 1.0545 | NA | 1.0002 | 0.8332 | 1.1496 | NA |
| GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- | 1.5306 | 1.2584 | NA | NA | NA | NA | 0.2110 | NA |
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 0.2433 | 1.1807 | 0.9533 | NA | 0.0836 | 1.7519 | 0.4908 | NA |
| GLUTAMATE (CAS# 56-86-0); (M-H)- | 0.6475 | 0.9429 | 0.9907 | NA | 0.8327 | 1.8191 | 0.9857 | NA |
| GLUTAMINE (CAS# 56-85-9); (M-H)- | NA | 0.1548 | NA | NA | NA | 1.2817 | NA | NA |
| GLUTARATE (CAS# 110-94-1); (M-H)- | 1.5168 | 0.6469 | 1.3987 | NA | 0.9248 | 0.5140 | 1.2378 | NA |
| GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 1.1459 | 1.3945 | NA | NA | 0.5455 | 0.6423 | 0.9041 | NA |
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 1.5421 | 0.5399 | 0.3623 | NA | 1.9018 | 0.6080 | 0.8655 | NA |
| GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- | 0.7127 | 0.8100 | 0.8497 | NA | 1.7033 | NA | 1.0525 | NA |
| GLYCINE (CAS# 56-40-6); (M-H)- | 0.5867 | NA | 0.4709 | NA | 0.9756 | 1.4601 | NA | NA |
| GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- | NA | NA | NA | NA | 0.8869 | NA | 1.1131 | NA |
| GLYCOCHOLATE (CAS# 475-31-0); (M-H)- | 1.0582 | 1.3596 | 1.8202 | NA | 0.4224 | 0.7175 | 0.8274 | NA |
| GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| GUANINE (CAS# 73-40-5); (M-H)- | 1.4534 | 0.9843 | 0.5899 | NA | 1.5444 | 0.9149 | 0.4426 | NA |
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- | 1.2671 | 0.3554 | 2.4467 | NA | 0.6572 | NA | 1.0661 | NA |
| GUANOSINE (CAS# 118-00-3); (M+CL)- | 2.5297 | 0.3826 | 0.5926 | NA | 2.1689 | 0.4081 | 0.4102 | NA |
| GUANOSINE (CAS# 118-00-3); (M-H)- | 1.7934 | 0.4120 | 0.7279 | NA | 1.9697 | 0.4668 | 0.4477 | NA |
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 1.1724 | 1.0774 | 0.8423 | NA | 0.9116 | 1.0307 | 0.9758 | NA |
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | NA | NA | 0.5377 | NA | NA | 1.2311 | NA | NA |
| HIPPURATE (CAS# 495-69-2); (M-H)- | 2.1210 | 3.2072 | 0.3767 | NA | 0.5538 | 0.2211 | 0.1661 | NA |
| HOMOSERINE (CAS# 672-15-1); (M-H)- | 0.4823 | NA | NA | NA | 1.2158 | 1.6900 | NA | NA |
| HOMOVANILLATE (CAS# 306-08-1); (2M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 1.2185 | 1.0424 | 0.7985 | NA | 0.9082 | 1.1019 | 0.9370 | NA |
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 0.7675 | 1.7122 | 1.1825 | NA | 0.4249 | 0.8736 | 0.6380 | NA |
| INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] | 0.7961 | 1.0950 | 1.1089 | NA | NA | NA | NA | NA |
| INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- | 0.9877 | 1.0445 | NA | NA | 0.6075 | 1.1435 | 1.1847 | NA |
| INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M-H)- | 0.2156 | 0.4819 | 0.4978 | NA | NA | NA | 2.0357 | NA |
| INOSINE (CAS# 58-63-9); (M+CL)- | 1.0783 | 0.2968 | 1.7116 | NA | 1.3263 | 0.4624 | 1.4505 | NA |
| INOSINE (CAS# 58-63-9); (M-H)- | 2.0085 | 0.4777 | 0.6246 | NA | 2.2936 | 0.4043 | 0.4771 | NA |
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 1.8989 | 0.4040 | 0.4578 | NA | 1.9683 | 0.6290 | 0.6154 | NA |
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 1.2242 | 0.8310 | 0.8132 | NA | 1.4894 | 0.9111 | 0.7143 | NA |
| ITACONATE (CAS# 97-65-4); (M-H)- | 1.2087 | NA | NA | NA | NA | NA | 0.7913 | NA |
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- | 1.0393 | 1.4489 | NA | NA | 0.8411 | NA | 0.7248 | NA |
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- | 0.9562 | 1.1094 | 1.1247 | NA | 0.9215 | 0.9280 | 0.9813 | NA |
| KYNURENINE (CAS# 343-65-7); (M-H)- | NA | NA | NA | NA | NA | 1.0958 | 0.6169 | NA |
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | 0.8130 | 1.1933 | 1.1077 | NA | 1.0074 | 0.8284 | 1.0008 | NA |
| LACTOSE (CAS# 63-42-3); (M+CL)- | 2.5218 | 0.4815 | 0.8712 | NA | 1.6829 | 0.3999 | 0.4050 | NA |
| LACTOSE (CAS# 63-42-3); (M-H)- | 2.5373 | 0.2011 | 0.4197 | NA | 3.0312 | 0.2757 | 2.1444 | NA |
| L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)- | 0.4885 | NA | NA | NA | 1.2057 | 1.7118 | NA | NA |
| LANTHIONINE (CAS# 3183-08-2); (M-H)- | 0.8849 | NA | NA | NA | 1.0260 | NA | 1.0632 | NA |
| L-ARGININE (CAS# 74-79-3); (M-H)- | 1.8500 | 0.6733 | 0.5167 | NA | 2.0005 | 0.5903 | 0.5574 | NA |
| L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- | NA | 1.0043 | 0.9413 | NA | NA | NA | 1.0230 | NA |
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 1.1750 | 1.3258 | 0.9066 | NA | 0.7551 | 1.0558 | 0.8067 | NA |
| LEUCINE (CAS# 328-39-2); (M-H)- | 1.2851 | 0.8723 | 0.8527 | NA | 1.3972 | 0.9518 | 0.6524 | NA |
| LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- | 0.6352 | 1.3279 | 0.8059 | NA | 1.1501 | 1.0827 | 0.8075 | NA |
| L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- | 1.0118 | NA | 1.2904 | NA | 0.6390 | NA | 1.4080 | NA |
| L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] | 1.0052 | NA | 1.4991 | NA | 0.4046 | 0.4743 | 1.1178 | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)- | 1.1434 | 1.3143 | 1.2595 | NA | 0.3309 | 1.0019 | 1.0383 | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] | 0.4555 | 1.0047 | 1.0020 | NA | 0.2342 | 1.3368 | 0.8898 | NA |
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 1.1815 | 0.6136 | 0.5162 | NA | 1.4607 | 1.1206 | 1.0642 | NA |
| L-HISTIDINOL (CAS# 4836-52-6); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | NA | NA | 0.5919 | NA | NA | 1.2756 | 0.3056 | NA |
| LINOLEATE (CAS# 60-33-3); (M-H)- | 1.3984 | 1.1500 | 0.7468 | NA | 0.8737 | 1.1280 | 0.7359 | NA |
| LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- | 0.8258 | 1.1016 | NA | NA | NA | 0.9709 | NA | NA |
| LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- | 0.8064 | 1.3821 | 0.8854 | NA | NA | 1.3352 | 0.8608 | NA |
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | NA | NA | NA | NA | 0.5414 | 2.2445 | 0.8364 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- | 1.3429 | 0.3635 | 0.7208 | NA | 1.2035 | 1.4905 | 0.8244 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M-H)- | NA | 1.2407 | NA | NA | NA | 0.5186 | NA | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- | 1.0367 | NA | 1.1016 | NA | 0.3984 | 1.1950 | NA | NA |
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | 0.9660 | 1.1252 | 1.0575 | NA | 1.0101 | 0.8704 | 0.9846 | NA |
| LUMICHROME (CAS# 1086-80-2); (M-H)- | 3.4703 | NA | 0.6876 | NA | 0.5451 | 1.1370 | 0.4664 | NA |
| LYSINE (CAS# 56-87-1); (M-H)- | 1.5868 | 0.7391 | 0.5467 | NA | 1.6196 | 0.7906 | 0.7999 | NA |
| MALATE (CAS# 97-67-6); (M-H)- | 1.9322 | 0.7423 | 0.7709 | NA | 1.4501 | 0.3635 | 0.7644 | NA |
| MALATE (CAS# 97-67-6); (M-H)+[-H2O] | 0.8914 | 1.0888 | 1.1867 | NA | 1.5163 | 0.3403 | 1.0388 | NA |
| MALEAMATE (CAS# 557-24-4); (M-H)- | NA | NA | NA | NA | 0.9106 | 1.0894 | NA | NA |
| MALEIC ACID (CAS# 110-16-7); (M-H)- | 1.8409 | 0.7949 | 0.7524 | NA | 1.2138 | 0.2760 | 0.7401 | NA |
| MALTOSE (CAS# 69-79-4); (M+CL)- | 2.5217 | 0.4815 | 0.8712 | NA | 1.6828 | 0.3999 | 0.4052 | NA |
| MALTOSE (CAS# 69-79-4); (M+HCOO)- | 1.1424 | 0.8117 | 1.2786 | NA | NA | 0.8995 | 0.9971 | NA |
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | 0.2600 | 2.5867 | NA | NA | NA | 0.4325 | 0.2690 | NA |
| MANNITOL (CAS# 69-65-8); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| MANNITOL (CAS# 69-65-8); (M-H)- | 1.8500 | 0.4434 | 1.6061 | NA | 0.1672 | NA | 0.2605 | NA |
| MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- | 1.9579 | NA | 0.9182 | NA | 0.1725 | NA | 0.0753 | NA |
| MELIBIOSE (CAS# 585-99-9); (M+CL)- | 2.5217 | 0.4815 | 0.8712 | NA | 1.6828 | 0.3999 | 0.4052 | NA |
| MELIBIOSE (CAS# 585-99-9); (M+HCOO)- | 1.1424 | 0.8117 | 1.2786 | NA | NA | 0.8995 | 0.9971 | NA |
| METHIONINE (CAS# 63-68-3); (M-H)- | 1.4375 | 0.7091 | 0.7021 | NA | 1.4598 | 0.6457 | 0.7269 | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- | 0.8745 | NA | NA | NA | NA | 1.1255 | NA | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- | 0.6382 | 0.6452 | 0.7891 | NA | NA | 2.2339 | 1.1152 | NA |
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 1.3561 | 0.6700 | 1.2269 | NA | 1.1261 | 0.8104 | 0.8386 | NA |
| MEVALONIC ACID (CAS# 674-26-0); (M-H)- | NA | NA | 0.6234 | NA | NA | 1.1668 | 1.1049 | NA |
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 0.9587 | 1.5696 | 0.9742 | NA | 0.9082 | 0.6355 | 0.8695 | NA |
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 1.0954 | 1.1567 | 0.8357 | NA | 0.8682 | 1.0974 | 0.9563 | NA |
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 1.6785 | 1.3367 | 0.7263 | NA | 0.4187 | 1.0509 | 0.4782 | NA |
| N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- | 0.8525 | 0.9137 | 1.6870 | NA | 1.1501 | 1.0815 | 0.5761 | NA |
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- | 1.9477 | NA | 0.4607 | NA | 1.4333 | 0.1373 | 0.3731 | NA |
| N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- | 0.2464 | 1.0955 | 1.7843 | NA | 0.4962 | 1.0881 | 1.0603 | NA |
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 1.1229 | 0.6946 | 0.9790 | NA | 0.9194 | 1.4257 | 0.8355 | NA |
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | 0.6322 | 0.9378 | 0.9882 | NA | 0.8288 | 1.8604 | 0.9813 | NA |
| N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- | 0.8532 | 0.9145 | 1.6885 | NA | 1.1512 | 1.0825 | 0.5725 | NA |
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | 0.7745 | 0.8894 | 0.7647 | NA | 0.5924 | 1.7851 | 0.9641 | NA |
| N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- | 0.8525 | 0.9137 | 1.6870 | NA | 1.1501 | 1.0815 | 0.5761 | NA |
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | NA | 0.7778 | 0.2426 | NA | NA | 1.8685 | NA | NA |
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 0.9203 | 1.2800 | 0.9495 | NA | 0.6087 | 1.3376 | 0.8140 | NA |
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | 0.4285 | 1.3881 | 0.4424 | NA | 0.3457 | 2.1270 | 0.7064 | NA |
| N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- | 1.1183 | 0.8838 | 1.1856 | NA | 0.9914 | 0.8170 | 1.0139 | NA |
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 0.7452 | 0.7428 | 0.7959 | NA | 0.7446 | 1.8331 | 1.0021 | NA |
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 0.6109 | 0.6964 | 0.3054 | NA | 0.9466 | 2.0310 | 0.9497 | NA |
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | 0.8682 | 1.2150 | 1.6052 | NA | 0.9439 | 0.6996 | 0.6904 | NA |
| NAD (CAS# 53-84-9); (M-H)- | 1.1632 | NA | 1.7448 | NA | 0.4553 | 0.1116 | 0.8085 | NA |
| N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- | 0.2031 | 1.6757 | 0.6771 | NA | NA | 1.0914 | NA | NA |
| N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- | 0.9730 | NA | NA | NA | 1.0270 | NA | NA | NA |
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- | 4.9608 | 1.2856 | 0.7873 | NA | 0.7917 | 0.6744 | 0.2627 | NA |
| N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| NICOTINATE (CAS# 59-67-6); (M-H)- | 0.9216 | 1.0734 | 0.9139 | NA | 1.3390 | 0.9920 | 0.7187 | NA |
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | 0.6454 | 0.9448 | 0.9911 | NA | 0.8330 | 1.8179 | 0.9862 | NA |
| N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- | NA | NA | NA | NA | 0.2488 | 1.7512 | NA | NA |
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 1.2854 | 0.8721 | 0.8540 | NA | 1.3983 | 0.9501 | 0.6517 | NA |
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 1.2196 | 1.3179 | 0.6152 | NA | 0.7885 | 1.3457 | 0.7300 | NA |
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 0.6745 | NA | 2.6738 | NA | 0.9821 | 0.5565 | NA | NA |
| OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- | NA | NA | NA | NA | NA | 0.6272 | 1.3728 | NA |
| O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)- | NA | 0.8151 | NA | NA | 1.0691 | NA | 0.9925 | NA |
| O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- | NA | 0.8096 | NA | NA | 1.0808 | NA | 0.9827 | NA |
| OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- | 1.9593 | 0.5347 | 0.6918 | NA | 1.5302 | 0.3229 | 0.5187 | NA |
| OROTATE (CAS# 65-86-1); (M-H)- | 0.3317 | NA | NA | NA | 2.7413 | 0.2390 | 1.4489 | NA |
| O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- | NA | NA | 0.6731 | NA | NA | 1.1634 | NA | NA |
| OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 1.1459 | 1.3945 | NA | NA | 0.5455 | 0.6423 | 0.9041 | NA |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| PALATINOSE (CAS# 343336-76-5); (M+CL)- | 2.5214 | 0.4814 | 0.8711 | NA | 1.6826 | 0.4002 | 0.4054 | NA |
| PALATINOSE (CAS# 343336-76-5); (M+HCOO)- | 1.1424 | 0.8117 | 1.2786 | NA | NA | 0.8995 | 0.9971 | NA |
| PALMITATE (CAS# 57-10-3); (M-H)- | 1.2508 | 1.0630 | 0.8067 | NA | 0.9164 | 1.0518 | 0.9247 | NA |
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 1.2872 | 1.6442 | 0.5543 | NA | 0.6009 | 1.3536 | 0.6138 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M+CL)- | 1.4955 | 0.3566 | 0.9203 | NA | 0.9197 | 1.3458 | 0.7839 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 1.2749 | 0.7091 | 1.0204 | NA | 0.7357 | 1.2080 | 1.0524 | NA |
| PENTANOATE (CAS# 109-52-4); (M+HCOO)- | 0.6515 | 0.6847 | 0.9657 | NA | 1.4786 | 1.5444 | 0.8791 | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | NA | 0.3170 | 0.4992 | NA | 0.3804 | 1.9078 | 1.0232 | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 0.4766 | 0.6584 | 0.5990 | NA | 0.5886 | 1.9224 | 0.8182 | NA |
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 1.3476 | 0.5977 | 0.9429 | NA | 1.3796 | 0.8392 | 0.8627 | NA |
| PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- | 0.2533 | NA | 0.7346 | NA | NA | 1.3160 | 0.8488 | NA |
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 1.0742 | 0.7522 | 0.9685 | NA | 0.7392 | 1.5370 | 0.6430 | NA |
| PICOLINIC ACID (CAS# 98-98-6); (M-H)- | 0.6953 | 1.6722 | 0.9299 | NA | 0.9296 | 1.2213 | 0.4925 | NA |
| PINITOL (CAS# 10284-63-6); (M+CL)- | 0.7005 | NA | NA | NA | NA | 1.2995 | NA | NA |
| PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- | 0.5507 | 0.9725 | NA | NA | NA | 1.1009 | NA | NA |
| PROPENOATE (CAS# 79-10-7); (M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- | NA | 0.7953 | NA | NA | NA | 1.0682 | NA | NA |
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- | 0.8504 | 1.4489 | NA | NA | NA | NA | NA | NA |
| PTERIN (CAS# 2236-60-4); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| PURINE (CAS# 120-73-0); (M-H)- | 1.2898 | NA | NA | NA | 0.9029 | NA | 0.1320 | NA |
| PYRUVATE (CAS# 127-17-3); (M-H)- | NA | 1.3140 | 0.6860 | NA | NA | NA | NA | NA |
| QUINATE (CAS# 77-95-2); (M-H)- | 0.7261 | NA | 1.7256 | NA | 0.5483 | NA | NA | NA |
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- | NA | NA | NA | NA | 0.4534 | 1.5466 | NA | NA |
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | 0.5040 | 1.3645 | 1.3633 | NA | 0.4134 | 1.1640 | 1.1538 | NA |
| RAFFINOSE (CAS# 512-69-6); (M+HCOO)- | 1.0099 | 0.2148 | 1.3211 | NA | 0.2745 | 1.5823 | 1.2939 | NA |
| RETINOATE (CAS# 302-79-4); (M-H)- | NA | 1.5966 | 0.4977 | NA | NA | 0.9057 | NA | NA |
| RIBITOL (CAS# 488-81-3); (M+CL)- | 0.4103 | 0.7590 | NA | NA | 1.5197 | NA | 1.0324 | NA |
| RIBOFLAVIN (CAS# 83-88-5); (M+CL)- | 1.2731 | 1.3386 | 1.1200 | NA | 0.8433 | 0.7640 | 0.6914 | NA |
| RIBOFLAVIN (CAS# 83-88-5); (M-H)- | 1.1154 | 1.7490 | 1.0188 | NA | 0.8019 | 0.7007 | 0.7972 | NA |
| RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- | 1.0227 | 1.6983 | 0.9816 | NA | 0.9007 | 0.6684 | 0.8857 | NA |
| RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- | 1.2382 | 1.2996 | NA | NA | NA | NA | 0.2240 | NA |
| RIBOSE (CAS# 50-69-1); (M+CL)- | 0.6410 | 1.3092 | 0.7182 | NA | 0.8226 | 0.9939 | 1.2731 | NA |
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 0.7648 | 0.3573 | 1.9165 | NA | 0.6418 | 1.1618 | 1.2497 | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- | NA | 3.1038 | 0.6837 | NA | NA | 0.4225 | NA | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | 0.4796 | 1.3997 | 1.1732 | NA | 1.1195 | 0.9526 | 0.9753 | NA |
| SALICYLATE (CAS# 69-72-7); (M-H)- | NA | NA | 1.1551 | NA | NA | 1.4492 | 0.3957 | NA |
| SALICYLURIC ACID (CAS# 487-54-7); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- | NA | 0.8308 | NA | NA | NA | NA | 1.1692 | NA |
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 0.8309 | 1.3959 | 0.8827 | NA | 0.7555 | 1.2461 | 0.9011 | NA |
| SERINE (CAS# 56-45-1); (M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- | 1.3225 | NA | NA | NA | NA | NA | 0.0325 | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| SORBITOL (CAS# 50-70-4); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| SPHINGANINE (CAS# 764-22-7); (M+HCOO)-[-H2O] | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| STACHYOSE (CAS# 54261-98-2); (M+CL)- | 1.1024 | 1.2006 | 0.8884 | NA | 0.5553 | 0.9757 | 1.2383 | NA |
| STACHYOSE (CAS# 54261-98-2); (M-H)- | 0.7623 | 1.4075 | 0.9880 | NA | 0.7571 | 0.9049 | 1.1552 | NA |
| STACHYOSE (CAS# 54261-98-2); (M+HCOO)- | 1.4781 | 1.7404 | 0.6481 | NA | 0.1175 | 1.0006 | 0.7449 | NA |
| STEARATE (CAS# 57-11-4); (M-H)- | 1.2349 | 1.0863 | 0.8305 | NA | 0.8534 | 1.1489 | 0.8628 | NA |
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 0.3661 | 1.0160 | 1.0470 | NA | 0.4637 | 1.8726 | 0.8853 | NA |
| SUCCINATE (CAS# 110-15-6); (M-H)- | 1.3540 | 0.6700 | 1.2276 | NA | 1.1271 | 0.8104 | 0.8387 | NA |
| SUCROSE (CAS# 57-50-1); (M+CL)- | 2.5215 | 0.4815 | 0.8711 | NA | 1.6824 | 0.4002 | 0.4054 | NA |
| SUCROSE (CAS# 57-50-1); (M+HCOO)- | 2.3194 | 0.7540 | 1.1237 | NA | NA | 0.8356 | 0.9263 | NA |
| TAURINE (CAS# 107-35-7); (M-H)- | 0.6878 | 0.9144 | 1.6174 | NA | 0.4495 | 1.2221 | 1.0329 | NA |
| TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- | 1.3027 | 0.2939 | 1.6761 | NA | 0.2161 | NA | 1.5412 | NA |
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | 0.6497 | 0.9648 | 1.0182 | NA | 0.8539 | 1.9168 | 0.8167 | NA |
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] | 0.8753 | 1.3742 | NA | NA | NA | NA | NA | NA |
| THYMIDINE 5^-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- | NA | 0.9290 | 1.3942 | NA | 0.6042 | 0.2657 | 1.3376 | NA |
| THYMIDINE (CAS# 50-89-5); (M+CL)- | 0.4232 | 0.9640 | 1.4382 | NA | 0.6092 | 1.1582 | 1.4318 | NA |
| THYMIDINE (CAS# 50-89-5); (M-H)- | 0.4197 | 1.0125 | 1.1782 | NA | 0.5324 | 1.3032 | 1.5036 | NA |
| THYMIDINE (CAS# 50-89-5); (M+HCOO)- | 0.3867 | 1.0159 | 1.2123 | NA | 0.5786 | 1.3115 | 1.5107 | NA |
| THYMINE (CAS# 65-71-4); (M-H)- | 0.2426 | 1.6323 | 1.4978 | NA | 0.6700 | 1.1280 | 0.8959 | NA |
| THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)- | 0.6940 | NA | 0.1091 | NA | 2.5029 | NA | NA | NA |
| THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- | 1.8534 | 0.0179 | 0.1274 | NA | 1.2089 | NA | 0.2703 | NA |
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 2.1574 | 0.4414 | 0.5628 | NA | 1.2937 | 0.5581 | 1.1908 | NA |
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 1.2196 | 1.3179 | 0.6152 | NA | 0.7885 | 1.3457 | 0.7300 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- | NA | 1.2111 | 0.3998 | NA | 1.3892 | NA | NA | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | NA | 2.1990 | 0.3299 | NA | 1.9186 | 0.6113 | NA | NA |
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 1.0465 | 0.7853 | 1.0851 | NA | 1.2112 | 0.9583 | 0.9125 | NA |
| TYROSINE (CAS# 60-18-4); (M-H)- | 1.4425 | 0.6231 | 0.8992 | NA | 1.4766 | 0.7785 | 0.7762 | NA |
| UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| UDP-GLUCOSE (CAS# 133-89-1); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- | 0.6802 | NA | NA | NA | 0.1864 | 0.1621 | 2.9713 | NA |
| URACIL (CAS# 66-22-8); (M-H)- | NA | NA | NA | NA | 2.1996 | 0.4002 | NA | NA |
| URATE (CAS# 69-93-2); (M-H)- | 1.3848 | 0.5098 | 0.7419 | NA | 1.7589 | 0.6441 | 0.9201 | NA |
| URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- | 1.0974 | 0.6391 | 1.0387 | NA | 1.8512 | 0.3708 | 1.0190 | NA |
| URIDINE (CAS# 58-96-8); (M+CL)- | 1.9241 | 0.4404 | 0.7365 | NA | 1.8919 | 0.2110 | 0.5861 | NA |
| URIDINE (CAS# 58-96-8); (M-H)- | 1.6094 | 0.7508 | 0.7891 | NA | 1.5870 | 0.5741 | 0.7061 | NA |
| URIDINE (CAS# 58-96-8); (M+HCOO)- | 1.6770 | 0.5686 | 0.7522 | NA | 1.6742 | 0.6472 | 0.6031 | NA |
| UROCANATE (CAS# 104-98-3); (M-H)- | 1.6769 | 0.3305 | 0.6444 | NA | 0.5697 | 1.5104 | 1.0768 | NA |
| URSODIOL (CAS# 128-13-2); (M-H)- | 1.0691 | 0.8653 | 1.1790 | NA | 1.1988 | 0.4776 | 1.2506 | NA |
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | 1.4420 | 1.1887 | 2.2885 | NA | 0.3936 | 0.4446 | 0.5259 | NA |
| VALINE (CAS# 72-18-4); (M-H)- | 1.4678 | 0.7273 | 0.9949 | NA | 1.3311 | 0.5524 | 0.8819 | NA |
| XANTHINE (CAS# 69-89-6); (M-H)- | 0.8927 | 1.4641 | 1.0505 | NA | 0.5343 | 0.6749 | 1.3392 | NA |
| XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 1.4348 | 0.2721 | 0.7688 | NA | 1.4775 | 0.8004 | 0.5742 | NA |
| XANTHURENIC ACID (CAS# 59-00-7); (M-H)- | 1.8279 | 1.0182 | 0.4682 | NA | 1.1663 | 1.4783 | 1.0225 | NA |
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | 0.8332 | 1.5337 | 1.1062 | NA | 0.3650 | 0.9626 | 1.0407 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 1.0470 | 1.0305 | 1.1056 | NA | 1.0168 | 0.8249 | 0.9955 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 0.9642 | 1.1033 | 1.0708 | NA | 1.0116 | 0.8666 | 0.9989 | NA |
Factors:
| F1 | Genotype:FLOX | Intestinal Segment:Duodenum |
| F2 | Genotype:FLOX | Intestinal Segment:Illeum |
| F3 | Genotype:FLOX | Intestinal Segment:Jejunum |
| F4 | Genotype:- | Intestinal Segment:- |
| F5 | Genotype:Knockout | Intestinal Segment:Duodenum |
| F6 | Genotype:Knockout | Intestinal Segment:Illeum |
| F7 | Genotype:Knockout | Intestinal Segment:Jejunum |
| F8 | Genotype:Pooled flushing | Intestinal Segment:Pooled flushing |
