Data for Lanthanide-mineral induced alteration of bile acid metabolism in a murine model of steatohepatitis (part II) (Study ST000693)

(Analysis AN001071)

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

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MetaboliteF1F2F3
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- NA 0.7798 1.2569
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- NA 0.7678 1.2580
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- NA 1.6007 0.5495
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- NA 1.2922 0.6753
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- NA 1.1578 0.8246
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- NA 1.3358 0.6268
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- NA 1.0122 0.9817
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- NA 1.0981 0.8366
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- NA 1.3546 0.7872
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- NA 0.8836 1.1330
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- NA 1.5124 0.4307
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)- NA 1.0537 0.9194
2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- NA NA 1.0000
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- NA 1.0000 NA
2^-DEOXYINOSINE (CAS# 890-38-0); (M-H)- NA NA 1.0000
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- NA 1.4560 0.4934
2-HYDROXYBUTYRATE (CAS# ); (M-H)- NA 1.2122 0.7347
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- NA 0.7184 1.2816
2-METHYLMALEATE (CAS# 498-23-7); (M-H)- NA 1.2111 0.7045
2-OXOADIPATE (CAS# 3184-35-8); (M-H)- NA 0.9504 1.0743
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- NA 1.1884 0.7907
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] NA 0.5908 1.4092
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- NA NA 1.0000
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- NA 0.6129 1.4301
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- NA 0.8809 1.2143
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- NA 1.0000 NA
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- NA 0.9843 1.0209
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- NA 0.7604 1.2396
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- NA 1.1090 0.8789
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- NA 1.1106 0.7788
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- NA 1.0000 NA
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- NA 0.7251 1.2749
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- NA 0.7290 1.2710
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- NA 0.8885 1.1239
4-NITROPHENOL (CAS# 100-02-7); (M-H)- NA 1.0531 0.9409
4-PYRIDOXATE (CAS# 82-82-6); (M-H)- NA 0.8138 1.2069
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- NA 0.9063 1.1339
5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- NA 0.8682 1.7909
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- NA 1.0000 NA
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- NA 0.3371 1.1326
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- NA 1.0495 0.9450
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- NA 1.0553 0.9385
5-OXOPROLINE (CAS# 4042-36-8); (M-H)- NA 0.9146 1.0949
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- NA 0.8675 1.1136
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- NA 1.1090 0.8789
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)- NA NA 1.0000
ACETOACETATE (CAS# 541-50-4); (M-H)- NA 0.8907 1.1406
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ NA 1.0451 0.9211
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- NA 1.1766 0.8038
ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- NA 1.0000 NA
ADENOSINE (CAS# 58-61-7); (M+HCOO)- NA 1.2134 0.7628
ADIPIC ACID (CAS# 124-04-9 ); (M-H)- NA 0.7604 1.2396
ADP-RIBOSE (CAS# ); (M-H)- NA 1.1467 0.5110
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] NA 0.6293 1.4119
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- NA 1.0536 0.9821
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- NA 1.2122 0.7347
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- NA 0.9727 1.0304
ARABITOL (CAS# 7643-75-6); (M+CL)- NA 0.8911 1.2179
ARABITOL (CAS# 7643-75-6); (M+HCOO)- NA NA 1.0000
ARACHIDONATE (CAS# 506-32-1); (M-H)- NA 0.9569 1.0479
ASPARAGINE (CAS# 70-47-3); (M-H)- NA 1.1106 0.7788
ASPARTATE (CAS# 56-84-8); (M-H)- NA 1.1448 0.9421
AZELAIC ACID (CAS# 123-99-9); (M-H)- NA 1.1587 0.8236
BETA-ALANINE (CAS# 107-95-9); (M-H)- NA 1.0000 NA
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- NA 1.0000 NA
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] NA 0.8873 1.1252
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] NA 0.9500 1.0500
BETA-MALTOSE (CAS# 69-79-4); (M+CL)- NA 0.7869 1.2131
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- NA 0.8820 1.0393
BIOTIN (CAS# 58-85-5); (2M-H)- NA NA 1.0000
BIOTIN (CAS# 58-85-5); (M-H)- NA 1.0000 NA
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- NA 1.5178 0.6548
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- NA 1.0000 NA
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- NA 1.0500 0.9500
CAPRYLIC ACID (CAS# 124-07-2); (M-H)- NA 1.5861 0.4139
CATECHOL (CAS# 120-80-9); (M-H)- NA NA 1.0000
CELLOBIOSE (CAS# 528-50-7); (M+CL)- NA 0.7868 1.2132
CHOLATE (CAS# 81-25-4); (2M-H)- NA 1.5953 0.1071
CHOLATE (CAS# 81-25-4); (M+CL)- NA 1.2966 0.5056
CHOLATE (CAS# 81-25-4); (M-H)- NA 1.4469 0.5035
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- NA NA 1.0000
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- NA 0.7902 1.1049
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- NA 1.5209 0.4791
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- NA 1.0466 0.9482
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- NA 1.0464 0.9485
CIS-ZEATIN (CAS# 1637-39-4); (M-H)- NA 1.0476 0.9472
CITRAMALATE (CAS# 2306-22-1); (M-H)- NA 0.4383 1.5617
CITRATE (CAS# 77-92-9); (M-H)- NA 1.1451 0.8791
CORTICOSTERONE (CAS# 50-22-6); (M+CL)- NA 0.7404 1.3029
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- NA 0.7676 1.2582
CORTISONE (CAS# 53-06-5); (M+HCOO)- NA NA 1.0000
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- NA 1.1580 0.8244
CYSTATHIONINE (CAS# 56-88-2); (M-H)- NA 0.8158 1.1382
CYSTINE (CAS# 56-89-3); (M-H)- NA 1.0912 0.8784
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-H)- NA 1.0850 0.9150
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- NA NA 1.0000
CYTIDINE (CAS# 65-46-3); (M-H)- NA 1.3048 0.3904
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- NA 1.0000 NA
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- NA 1.0105 0.9874
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- NA 1.0000 NA
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- NA 1.0898 0.8653
DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- NA NA 1.0000
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- NA 1.3410 0.7726
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- NA NA 1.0000
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- NA 0.9501 1.0898
DEOXYURIDINE (CAS# 951-78-0); (M+CL)- NA 1.0000 NA
DEOXYURIDINE (CAS# 951-78-0); (M-H)- NA 1.0891 0.7772
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- NA 0.9171 1.0829
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- NA 0.7589 1.1722
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- NA NA 1.0000
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- NA NA 1.0000
D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)- NA NA 1.0000
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- NA 1.0536 0.9821
DGMP (CAS# 902-04-5); (M-H)- NA 1.4710 0.4767
DIACETYL (CAS# 431-03-8); (M+HCOO)- NA 1.1679 0.8134
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- NA 1.0000 NA
D-LYXOSE (CAS# 1114-34-7); (M+CL)- NA 0.6655 1.6690
D-LYXOSE (CAS# 1114-34-7); (M-H)- NA 0.7871 1.2129
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- NA 0.8419 1.1756
D-ORNITHINE (CAS# 348-66-3); (M-H)- NA 0.5380 1.2310
D-PSICOSE (CAS# 551-68-8); (M+CL)- NA 1.0928 0.9072
D-TAGATOSE (CAS# 87-81-0); (M+CL)- NA 1.0928 0.9072
EDTA (CAS# 60-00-4); (M-H)- NA 0.3813 1.3093
ELAIDIC ACID (CAS# 112-79-8); (M-H)- NA 1.0470 0.9477
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- NA 1.1191 0.8677
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- NA 1.1150 0.8722
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- NA 1.0243 0.9515
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- NA 0.7176 1.3138
FRUCTOSE (CAS# 57-48-7); (M+CL)- NA 1.0928 0.9072
FRUCTOSE (CAS# 57-48-7); (M+HCOO)- NA 1.0612 0.9541
FUMARATE (CAS# 110-17-8); (2M-H)- NA 1.2956 0.7044
FUMARATE (CAS# 110-17-8); (M-H)- NA 0.6155 1.1648
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- NA 1.0196 0.9804
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- NA 1.1606 0.8216
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- NA 0.9893 1.0138
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- NA 0.9744 1.0284
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- NA 1.1852 0.7942
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- NA 1.0901 0.8999
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- NA 1.1019 0.8867
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] NA 1.0394 0.9549
GLUCONIC ACID (CAS# 526-95-4); (M-H)- NA 0.2873 1.7127
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- NA 1.0536 0.9821
GLUCOSE (CAS# 50-99-7); (M+CL)- NA 1.0928 0.9072
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- NA 1.0000 NA
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- NA 1.0196 0.9804
GLUTAMINE (CAS# 56-85-9); (M-H)- NA 1.0921 0.7697
GLUTARATE (CAS# 110-94-1); (M-H)- NA 1.1606 0.8216
GLUTATHIONE (CAS# 27025-41-8); (M-H)- NA 1.0534 0.9407
GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93965-35-6); (M-H)- NA 0.6358 1.3642
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] NA 0.6237 1.4181
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- NA 0.9745 1.0292
GLYCINE (CAS# 56-40-6); (M-H)- NA 1.1002 0.9332
GLYCOCHOLATE (CAS# 475-31-0); (M-H)- NA 0.5146 1.4854
GUANINE (CAS# 73-40-5); (M-H)- NA 1.0000 NA
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- NA 1.0000 NA
GUANOSINE (CAS# 118-00-3); (M+CL)- NA 0.1330 1.4335
GUANOSINE (CAS# 118-00-3); (M-H)- NA 0.6533 1.2600
HEPTADECANOATE (CAS# 506-12-7); (M-H)- NA 1.0255 0.9617
HOMOVANILLATE (CAS# 306-08-1); (M-H)- NA 1.0973 0.8054
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- NA 0.9915 1.0094
HYPOTAURINE (CAS# 300-84-5); (M-H)- NA 1.0000 NA
HYPOXANTHINE (CAS# 68-94-0); (M-H)- NA 0.8161 1.1839
INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] NA NA 1.0000
INOSINE (CAS# 58-63-9); (M+CL)- NA 0.9856 1.0080
INOSINE (CAS# 58-63-9); (M-H)- NA 0.8633 1.1519
ISOCITRATE (CAS# 320-77-4); (M-H)- NA 0.9241 1.0911
ISOLEUCINE (CAS# 73-32-5); (M-H)- NA 1.0585 0.9350
ITACONATE (CAS# 97-65-4); (M-H)- NA 1.3097 0.6903
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- NA 1.2684 0.7018
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- NA 1.1089 0.8790
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- NA 1.1286 0.9035
LACTOSE (CAS# 63-42-3); (M+CL)- NA 0.7867 1.2133
LACTOSE (CAS# 63-42-3); (M-H)- NA 0.6965 1.2529
LANTHIONINE (CAS# 3183-08-2); (M-H)- NA 0.9730 1.0225
L-ARGININE (CAS# 74-79-3); (M-H)- NA 1.0000 NA
LEUCINE (CAS# 328-39-2); (M-H)- NA 1.0586 0.9349
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- NA 0.9254 1.1194
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] NA 0.7505 1.3743
L-HISTIDINE (CAS# 71-00-1); (M-H)- NA 1.0024 0.9974
LINOLEATE (CAS# 60-33-3); (M-H)- NA 0.8284 1.1906
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- NA NA 1.0000
L-ORNITHINE (CAS# 70-26-8); (M-H)- NA 0.5380 1.2310
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- NA 1.0000 NA
L-RHAMNOSE (CAS# 10030-85-0); (M-H)- NA 0.8626 1.1031
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- NA 1.0913 0.8985
LUMICHROME (CAS# 1086-80-2); (M-H)- NA 1.0021 0.9974
LYSINE (CAS# 56-87-1); (M-H)- NA 0.6718 1.3647
MALATE (CAS# 97-67-6); (M-H)- NA 0.6504 1.3995
MALATE (CAS# 97-67-6); (M-H)+[-H2O] NA 0.7177 1.3226
MALEAMATE (CAS# 557-24-4); (M-H)- NA 1.2366 0.7161
MALEIC ACID (CAS# 110-16-7); (M-H)- NA 0.6975 1.2161
MALONATE (CAS# 141-82-2); (M-H)- NA 0.9060 1.1253
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- NA 0.9202 1.1064
MALTOSE (CAS# 69-79-4); (M+CL)- NA 0.7867 1.2133
MALTOSE (CAS# 69-79-4); (M+HCOO)- NA 0.8820 1.0393
MANDELIC ACID (CAS# 611-71-2); (M-H)- NA 0.9240 1.0633
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- NA 1.0536 0.9821
MELIBIOSE (CAS# 585-99-9); (M+CL)- NA 0.7867 1.2133
MELIBIOSE (CAS# 585-99-9); (M+HCOO)- NA 0.8820 1.0393
METHIONINE (CAS# 63-68-3); (M-H)- NA 0.7320 1.2680
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- NA 1.2450 0.8530
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- NA 1.5969 0.4031
METHYLMALONATE (CAS# 516-05-2); (M-H)- NA 1.1559 0.8268
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- NA 0.7632 1.2368
MYRISTIC ACID (CAS# 544-63-8); (M-H)- NA 1.0154 0.9829
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- NA 0.7485 1.2095
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- NA 1.0746 0.9171
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- NA 1.1614 0.5696
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- NA 0.7427 1.3431
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- NA 0.6040 1.1980
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- NA NA 1.0000
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- NA 1.4010 0.5545
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- NA 1.3388 0.6236
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- NA 0.6255 1.7489
NAD (CAS# 53-84-9); (M-H)- NA 1.3983 0.4689
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- NA 1.0000 NA
NERVONIC ACID (CAS# 506-37-6); (M-H)- NA 1.0000 NA
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- NA 1.0000 NA
NICOTINATE (CAS# 59-67-6); (M-H)- NA 0.9306 1.0595
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)- NA 1.0000 NA
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- NA 1.0000 NA
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- NA 0.9888 1.0126
NORLEUCINE (CAS# 327-57-1); (M-H)- NA 1.0584 0.9351
OLEIC ACID (CAS# 112-80-1); (M-H)- NA 1.0473 0.9474
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- NA 1.0000 NA
OROTATE (CAS# 65-86-1); (M-H)- NA 1.0000 NA
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- NA NA 1.0000
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 NA NA 1.0000
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- NA 1.0534 0.9407
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- NA NA 1.0000
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- NA NA 1.0000
PALATINOSE (CAS# 343336-76-5); (M+CL)- NA 0.7869 1.2131
PALATINOSE (CAS# 343336-76-5); (M+HCOO)- NA 0.8820 1.0393
PALMITATE (CAS# 57-10-3); (M-H)- NA 0.9481 1.0577
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- NA 0.9214 1.0873
PANTOTHENATE (CAS# 79-83-4); (M+CL)- NA 0.8275 1.1294
PANTOTHENATE (CAS# 79-83-4); (M-H)- NA 0.7650 1.2611
PARAXANTHINE (CAS# 611-59-6); (M-H)- NA 1.3095 0.4841
PENTANOATE (CAS# 109-52-4); (M+HCOO)- NA 0.9899 1.0202
PHENYL ACETATE (CAS# 122-79-2); (M-H)- NA 1.1316 0.8520
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- NA 1.1884 0.7907
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)- NA 0.9645 1.0089
PHENYLALANINE (CAS# 63-91-2); (M-H)- NA 0.8540 1.1622
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- NA NA 1.0000
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- NA 1.1728 0.8848
PICOLINIC ACID (CAS# 98-98-6); (M-H)- NA 0.8220 1.2373
PINITOL (CAS# 10284-63-6); (M+CL)- NA 1.2567 0.8460
PROPENOATE (CAS# 79-10-7); (M-H)- NA 0.8763 1.1237
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- NA 1.5509 0.4491
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- NA 1.0191 0.9656
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O] NA 1.2524 0.9369
PTERIN (CAS# 2236-60-4); (M-H)- NA NA 1.0000
PURINE (CAS# 120-73-0); (M-H)- NA 1.0000 NA
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+ NA NA 1.0000
PYRUVATE (CAS# 127-17-3); (M-H)- NA 0.8484 1.3790
RAFFINOSE (CAS# 512-69-6); (M+CL)- NA 0.8613 1.1542
RAFFINOSE (CAS# 512-69-6); (M+HCOO)- NA 0.7030 1.3713
RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)- NA 1.0000 NA
RETINOATE (CAS# 302-79-4); (M-H)- NA 0.9533 1.0467
RIBITOL (CAS# 488-81-3); (M+CL)- NA 0.8911 1.2179
RIBOFLAVIN (CAS# 83-88-5); (M+CL)- NA 0.5392 1.4608
RIBOFLAVIN (CAS# 83-88-5); (M-H)- NA 0.6652 1.3720
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- NA 0.6884 1.3462
RIBOSE (CAS# 50-69-1); (M+CL)- NA 0.6671 1.6659
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- NA 1.6680 0.6660
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- NA 0.6656 1.2006
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- NA 0.8669 1.1035
SALICYLATE (CAS# 69-72-7); (M-H)- NA 0.5853 1.4147
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- NA 1.0000 NA
SEBACIC ACID (CAS# 111-20-6); (M-H)- NA 1.0855 0.9050
SERINE (CAS# 56-45-1); (M-H)- NA 0.9353 1.0647
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- NA 1.0328 0.9344
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- NA NA 1.0000
STACHYOSE (CAS# 54261-98-2); (M+CL)- NA 0.8874 1.1251
STACHYOSE (CAS# 54261-98-2); (M-H)- NA 1.0132 0.9853
STACHYOSE (CAS# 54261-98-2); (M+HCOO)- NA 0.8614 1.0990
STEARATE (CAS# 57-11-4); (M-H)- NA 1.0970 0.8922
SUBERIC ACID (CAS# 505-48-6); (M-H)- NA 1.0868 0.8884
SUCCINATE (CAS# 110-15-6); (M-H)- NA 1.1569 0.8256
SUCROSE (CAS# 57-50-1); (M+CL)- NA 0.7869 1.2131
SUCROSE (CAS# 57-50-1); (M+HCOO)- NA 0.8820 1.0393
TAURINE (CAS# 107-35-7); (M-H)- NA 0.9074 1.1621
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- NA 0.9498 1.0446
THEOPHYLLINE (CAS# 58-55-9); (M-H)- NA 1.0617 0.8765
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- NA 0.2723 1.1455
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] NA 1.0191 0.9656
THYMIDINE (CAS# 50-89-5); (M+CL)- NA 1.0000 NA
THYMIDINE (CAS# 50-89-5); (M-H)- NA 1.0618 0.9073
THYMIDINE (CAS# 50-89-5); (M+HCOO)- NA 1.2637 0.7740
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- NA 1.0000 NA
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- NA 1.0473 0.9474
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- NA 0.7266 1.2734
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] NA 1.0584 0.9182
TRYPTOPHAN (CAS# 73-22-3); (M-H)- NA 0.8864 1.0568
TYROSINE (CAS# 60-18-4); (M-H)- NA 0.8987 1.1266
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- NA 0.7409 1.3454
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- NA 1.0569 0.7722
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- NA 1.0000 NA
URACIL (CAS# 66-22-8); (M-H)- NA 0.9020 1.0980
URATE (CAS# 69-93-2); (M-H)- NA 1.2358 0.7380
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- NA 1.0310 0.9558
URIDINE (CAS# 58-96-8); (M+CL)- NA 1.0199 0.9779
URIDINE (CAS# 58-96-8); (M-H)- NA 0.8420 1.1756
URIDINE (CAS# 58-96-8); (M+HCOO)- NA 1.0155 0.9867
UROCANATE (CAS# 104-98-3); (M-H)- NA 1.2116 0.7884
URSODIOL (CAS# 128-13-2); (M-H)- NA 1.1905 0.8095
URSODIOL (CAS# 128-13-2); (M+HCOO)- NA 0.4574 1.2713
VALINE (CAS# 72-18-4); (M-H)- NA 0.8742 1.1798
XANTHINE (CAS# 69-89-6); (M-H)- NA 0.6964 1.3374
XANTHOSINE (CAS# 146-80-5); (M-H)- NA 0.7703 1.2552
XANTHURENIC ACID (CAS# 59-00-7); (M-H)- NA 1.3160 0.8420
XYLOSE (CAS# 58-86-6); (M+HCOO)- NA 1.0000 NA
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- NA 1.0471 0.9476
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- NA 1.0484 0.9462
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Factors:

F1DIET:-
F2DIET:HFWD
F3DIET:HFWD + La/Ca
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