Data for ST000693   

(Analysis AN001072): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structureAll dataF1F2F3
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+
168449.00 113821.00
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+
16466.00 19865.67
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+
142439.40 243553.89
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+
28340.38 19217.22
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+
376907.62 356479.00
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+
577772.10 367995.44
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+
7414899.80 6003027.56
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+
50551.25 22322.00
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+
92718.00 43782.00
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+
12966.78 17605.44
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+
5183.00 4412.71
1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+
9667.89 10219.43
1-METHYLNICOTINAMIDE (CAS# ); M+
6586.89 5075.00
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+
8234.17 10867.50
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]
43402.50 34437.50
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+
1917260.40 2216012.00
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+
7366.00 -
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+
42312.00 23801.29
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+
46984.50 45523.67
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+
830338.00 1007023.71
2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+
2113.33 3494.83
2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (M+NA)+
- 8716.00
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+
3366.00 3329.50
2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+
- 3717.00
2^-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+
4641.00 -
2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+
34916.60 35856.38
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+
12758.88 10927.80
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)...
2152.00 -
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+
14889.17 19667.00
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+
13509.00 20077.67
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]
37376.00 18169.17
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+
30667.10 18424.25
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]
23718.25 9681.50
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+
1592.00 -
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+
65377.80 62657.71
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O]
- 5630.00
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+
14586.25 11545.83
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+
1312.00 -
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+
4314.33 5984.00
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+
1122.00 -
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); M+[-OH]
12269.00 -
3-METHOXYTYRAMINE (CAS# ); (M+H)+
- 9856.67
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+
13498.67 20068.33
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+
5207.00 3828.29
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+
43225.44 26502.12
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+
5047.33 9367.67
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+
6854.17 7349.33
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+
8407.00 -
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+
15880.67 4673.00
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+
1652.33 3518.60
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4...
2628.00 1648.00
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[...
4248.60 7455.38
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+
147648.33 49938.00
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+
5374.00 -
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+
5019.00 -
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]
2580.00 -
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]
56052.90 34409.00
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+
149562.67 49934.67
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+
2908080.50 3066198.43
5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+
3509.50 -
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+
42602.00 1395.00
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+
20945.00 -
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+
1631.00 5952.33
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+
1879.00 4463.25
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+
128360.00 116517.33
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+
253577.60 219971.56
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+
211876.00 296297.38
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+
2986.00 -
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+
5905.00 5469.00
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]
16845.00 -
ABRINE (CAS# 526-31-8); (M+H)+
5438.00 9001.00
ACETYLCHOLINE (CAS# 51-84-3); M+
14673.10 11571.56
ADENINE (CAS# 73-24-5); (M+H)+
91204.60 98314.43
ADENOSINE 5^-DIPHOSPHATE (CAS# 58-64-0); (M+H)+
9068.00 10397.29
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+
640113.10 369666.33
ADENOSINE (CAS# 58-61-7); (M+H)+
- 3717.00
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+
13498.67 20068.33
ADP-RIBOSE (CAS# ); (M+H)+
9670.11 13694.80
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]
10119.00 -
ADP-RIBOSE (CAS# ); (M+NA)+
2105.00 2896.00
AHBA (CAS# 76045-71-1); (M+H)+
29272.00 68661.00
ALANINE (CAS# 56-41-7); (M+H)+
2378.67 3693.50
ALLANTOIN (CAS# 97-59-6); (M+H)+
10504.00 10782.00
ALLANTOIN (CAS# 97-59-6); (M+NA)+
1600.67 -
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]
13137.80 11545.83
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]
- 18502.00
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+
329761.60 370840.22
ANDROSTERONE (CAS# 53-41-8); (M+H)+[-H2O]
- 1072.00
ANDROSTERONE (CAS# 53-41-8); (M+NA)+
2036.50 -
ANTHRANILATE (CAS# 118-92-3); (M+H)+
19202.00 -
ARABINOSE (CAS# 147-81-9); (M+NA)+
68451.50 72806.00
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]
3485445.50 4624393.11
ASPARAGINE (CAS# 70-47-3); (M+H)+
6854.17 7159.00
ASPARAGINE (CAS# 70-47-3); (M+NA)+
34164.50 3437.00
AZELAIC ACID (CAS# 123-99-9); (M+H)+
2518.75 1723.50
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]
14636.25 8992.00
AZELAIC ACID (CAS# 123-99-9); (M+NA)+
171803.20 133312.78
BETA-ALANINE (CAS# 107-95-9); (M+H)+
148168.78 41709.00
BETAINE (CAS# 107-43-7); (M+H)+
2345654.10 2165778.71
BETAINE (CAS# 107-43-7); (M+NA)+
138503.22 128990.67
BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+
79454.67 112124.17
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+
292996.80 200740.12
BILIVERDIN (CAS# 114-25-0); (M+H)+
8465.00 9713.33
BILIVERDIN (CAS# 114-25-0); (M+NA)+
8294.00 -
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+
5183.17 4198.67
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+
755992.80 816026.44
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+
3525.00 5698.00
BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+
- 3034.00
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...
12704.00 17805.00
CAFFEINE (CAS# 58-08-2); (M+H)+
5769.80 4772.25
CAFFEINE (CAS# 58-08-2); (M+NA)+
4237.17 3229.50
CALCIDIOL (CAS# 19356-17-3); (M+H)+
- 4297.00
CALCIDIOL (CAS# 19356-17-3); (M+NA)+
1338.00 3514.00
CARNOSINE (CAS# 305-84-0); (M+H)+
3530.56 4571.71
CELLOBIOSE (CAS# 528-50-7); (M+NA)+
292996.80 200740.12
CHOLATE (CAS# 81-25-4); (2M+H)+
41078.00 5207.00
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]
13942.00 -
CHOLATE (CAS# 81-25-4); (2M+NA)+
291519.50 -
CHOLATE (CAS# 81-25-4); (M+NA)+
637191.40 229235.00
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]
55436.50 34517.89
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4]
39827.00 12471.50
CHOLINE (CAS# 62-49-7); M+
420476.00 390052.12
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+
92191.22 124449.89
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+
5865.17 9777.33
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+
11810.50 11610.62
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+
5226443.20 4569686.78
CITRAMALATE (CAS# 2306-22-1); (M+H)+
- 11720.50
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]
- 104173.00
CITRATE (CAS# 77-92-9); (M+NA)+
11709.67 3966.00
CITRULLINE (CAS# 372-75-8); (M+H)+
11401.00 9129.00
CITRULLINE (CAS# 372-75-8); (M+NA)+
20171.17 13225.00
CORTICOSTERONE (CAS# 50-22-6); (M+H)+
15270.00 20059.00
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+
142660.40 242991.22
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+
2059.33 4748.00
CORTISONE (CAS# 53-06-5); (M+NA)+
- 5770.00
CREATINE (CAS# 57-00-1); (M+H)+
253560.14 318494.00
CREATININE (CAS# 60-27-5); (M+NA)+
6519.00 8464.00
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+
1044.00 -
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+
24011.00 19775.00
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+
6493.00 5297.50
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]
7375.33 12330.00
CYSTINE (CAS# 56-89-3); (M+H)+
- 1305.00
CYSTINE (CAS# 56-89-3); (M+NA)+
- 5567.00
CYTIDINE (CAS# 65-46-3); (M+H)+
6585.50 -
CYTOSINE (CAS# 71-30-7); (M+H)+
1590.33 4257.25
CYTOSINE (CAS# 71-30-7); (M+NA)+
17133.00 -
DAMP (CAS# 653-63-4); (M+H)+
28827.00 19020.00
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+
68451.50 72459.11
DEBRISOQUIN (CAS# 581-88-4); (M+H)+
1875.00 2057.00
DECANOATE (CAS# 334-48-5); (2M+NA)+
77207.00 37145.00
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]
- 18185.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+
24447.00 24333.50
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+
34074.00 23811.00
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+
2638.25 2802.33
DEOXYURIDINE (CAS# 951-78-0); (M+H)+
2268.75 1188.00
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+
- 1917.00
DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+2
- 3283.00
DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+
- 18038.00
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+
9605.67 10309.29
D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+
5832.00 9146.60
DGDP (CAS# 653-63-4); (M+H)+
28642.50 19712.17
D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+
9605.67 10576.57
DGMP (CAS# 902-04-5); (M+H)+
55487.10 148968.33
D-LYXOSE (CAS# 1114-34-7); (M+NA)+
70313.75 70511.00
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+
9605.67 10576.57
D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+
5832.00 9146.60
D-ORNITHINE (CAS# 348-66-3); (M+H)+
8287.44 12498.33
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]
276283.00 200740.12
DUMP (CAS# 964-26-1); (M+K)+
1534.00 1337.50
EDTA (CAS# 60-00-4); (M+H)+
- 4962.00
EDTA (CAS# 60-00-4); (M+NA)+
1103.00 -
ELAIDIC ACID (CAS# 112-79-8); (M+H)+
11796.60 11610.62
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+
64153.80 59776.62
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]
- 46977.00
ERYTHRITOL (CAS# 149-32-6); (M+NA)+
35245.75 16888.00
ESTRONE (CAS# 53-16-7); (M+NA)+
2084.00 4495.50
ETHYLMALONIC ACID (CAS# 601-75-2); (2M+NA)+[-H2O]
- 458368.00
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+
21870.10 14670.50
FERULATE (CAS# 1135-24-6); (M+H)+
2402.00 1046.00
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+
20369.00 14632.25
FRUCTOSE (CAS# 57-48-7); (M+NA)+
975687.00 1067080.17
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2O]
- 1794.00
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+
- 7641.00
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+
6080.25 2247.00
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+
126232.10 144264.40
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]
118273.67 70257.33
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+
329758.70 370840.22
GDPGLUCOSE (CAS# ); (M+NA)+
3337.25 1845.00
GDPMANNOSE (CAS# ); (M+NA)+
2876.00 2527.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+
136901.50 117601.89
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+
3716.00 -
GLUCOSE (CAS# 50-99-7); (2M+NA)+
29538.43 21657.00
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]
285732.22 307121.38
GLUCOSE (CAS# 50-99-7); (M+NA)+
1020123.30 841549.38
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+
- 2653.00
GLUTAMATE (CAS# 56-86-0); (M+H)+
39803.67 153579.33
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]
277877.30 278276.25
GLUTAMINE (CAS# 56-85-9); (M+NA)+
37878.22 33651.00
GLUTARATE (CAS# 110-94-1); (M+NA)+
25684.67 16430.00
GLUTATHIONE (CAS# 27025-41-8); (M+H)+
1374776.50 1336078.89
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2
3586870.80 2893890.89
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]
13800.00 15119.50
GLYCINE (CAS# 56-40-6); (M+H)+
13140.62 9456.25
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]
- 2801.40
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+
14782.00 -
GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+
- 1827.50
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+
- 19987.50
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]
3303.00 34443.00
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+
29602.25 83416.00
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+
25356.33 11812.00
GUANINE (CAS# 73-40-5); (M+H)+
141052.20 200148.38
GUANINE (CAS# 73-40-5); (M+NA)+
8654.00 -
GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+
- 4586.00
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M+H)+
- 1666.00
GUANOSINE (CAS# 118-00-3); (M+H)+
149862.40 298098.67
GUANOSINE (CAS# 118-00-3); (M+NA)+
21960.00 24792.00
HISTAMINE (CAS# 51-45-6); (M+H)+
46999.14 8896.57
HISTAMINE (CAS# 51-45-6); (M+NA)+
39029.00 -
HOMOCYSTEINE (CAS# 454-29-5); (M+H)+
- 7861.00
HOMOGENTISATE (CAS# 451-13-8); (M+H)+
7058.00 7520.00
HOMOSERINE (CAS# 672-15-1); (M+H)+
39666.75 30477.33
HOMOVANILLATE (CAS# 306-08-1); (M+H)+
10242.50 6923.71
HYPOTAURINE (CAS# 300-84-5); (M+H)+
6940.50 -
HYPOXANTHINE (CAS# 68-94-0); (M+H)+
7818016.00 12613437.88
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+
3484180.00 4606382.88
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+
712986.00 -
INDOLE (CAS# 120-72-9); (2M+NA)+
- 1850.00
INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M+NA)+
4887.25 6179.00
INOSINE (CAS# 58-63-9); (M+H)+
2836573.62 3644610.89
INOSINE (CAS# 58-63-9); (M+NA)+
3061683.90 3119672.89
ISOLEUCINE (CAS# 73-32-5); (M+H)+
621149.00 623709.67
ISOLEUCINE (CAS# 73-32-5); (M+NA)+
26120.71 47876.00
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+
463128.10 404001.88
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+
1432400.20 1198851.67
KYNURENINE (CAS# 343-65-7); (M+H)+
41257.50 51713.88
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+
538029.44 462593.67
LACTOSE (CAS# 63-42-3); (M+K)+
167436.44 187266.50
LACTOSE (CAS# 63-42-3); (M+NA)+
292562.20 200740.12
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+
37396.00 29465.67
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]
9352.22 10971.17
LANOSTEROL (CAS# 79-63-0); (M+NA)+
1752.00 2253.00
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+
27269.50 16188.75
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+
23246.67 14673.83
L-CARNITINE (CAS# 541-15-1); (M+H)+
1463341.70 1511467.25
LEUCINE (CAS# 328-39-2); (M+H)+
625692.90 761996.89
LEUCINE (CAS# 328-39-2); (M+NA)+
25095.43 43277.33
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+
7857.00 3206.00
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]
7576.40 4889.60
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+
29904.29 17663.43
L-HISTIDINE (CAS# 71-00-1); (M+H)+
46420.20 64488.78
L-HISTIDINE (CAS# 71-00-1); (M+NA)+
11287.40 11285.78
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+
31270.50 26239.33
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+
- 1349.00
LOPERAMIDE (CAS# 34552-83-5); (M+H)+
- 8100.50
L-ORNITHINE (CAS# 70-26-8); (M+H)+
8178.89 12550.00
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+
511279.10 433092.11
LUMICHROME (CAS# 1086-80-2); (M+H)+
18047.40 20249.33
LUMICHROME (CAS# 1086-80-2); (M+NA)+
62129.70 63137.33
LYSINE (CAS# 56-87-1); (M+H)+
43183.30 72728.67
LYSINE (CAS# 56-87-1); (M+NA)+
4641.00 13508.00
MALEIMIDE (CAS# 541-59-3); (M+H)+
1126.00 1696.00
MALTOSE (CAS# 69-79-4); (M+NA)+
292996.80 200740.12
MANNITOL (CAS# 69-65-8); (M+NA)+
- 7641.00
MELIBIOSE (CAS# 585-99-9); (M+K)+
167436.44 187266.50
MELIBIOSE (CAS# 585-99-9); (M+NA)+
292996.80 200740.12
METHIONINE (CAS# 63-68-3); (M+H)+
2819598.44 3992238.88
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+
3211.67 41878.67
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+
97659.90 84422.22
METHYLMALONATE (CAS# 516-05-2); (M+NA)+
214759.50 153059.83
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+
14080.67 21106.33
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+
468714.00 438852.75
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+
12897.00 13133.00
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O]
15694.00 18650.33
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+
5098.50 5905.75
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+
32400.44 24733.22
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O]
9813.56 9057.80
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+
122928.71 83429.86
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+
40413.10 34925.56
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]
13214.00 12351.20
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+
139377.50 124024.00
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+
27153.29 153579.33
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]
153831.90 131953.25
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+
6095.25 5107.50
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+
12897.00 13133.00
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+
5098.50 5905.75
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+
1552.00 -
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+
2600.00 -
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+
10752.33 13133.00
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O]
15694.00 18650.33
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+
5098.50 5905.75
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+
- 3542.00
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+
29465.00 42173.38
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]
7859.00 4990.50
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+
- 7530.00
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+
29002.00 16484.44
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+
158875.60 76958.44
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+
14493.86 8062.25
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+
34208.50 16605.86
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+
15310.50 31404.75
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+
1568.00 2940.25
NAD (CAS# 53-84-9); (M+2H)+2
9147.00 -
NAD (CAS# 53-84-9); (M+H)+
10676.20 9143.43
NAD (CAS# 53-84-9); (M+NA)+
1564.67 -
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+NA)+
- 5516.33
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+
61935.33 19255.00
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+
8777.70 8041.44
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+
24694.00 23847.71
NICOTINAMIDE (CAS# 98-92-0); (M+H)+
25540000.00 22625000.00
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+
- 2087.00
NICOTINATE (CAS# 59-67-6); (M+H)+
6680.17 10697.00
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+
34634.29 153579.33
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+
4982.67 4306.00
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]
18136.20 8802.25
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]
1521.00 -
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+
4805.60 20789.57
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+
6502.00 5040.80
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+
2540.00 -
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+
7367.00 7171.00
NONANOATE (CAS# 112-05-0); (M+NA)+
34917.00 34315.50
NORLEUCINE (CAS# 327-57-1); (M+H)+
650205.30 664681.67
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]
11495649.70 14024423.22
NORVALINE (CAS# 6600-40-4); M+[-CO2H]
2295154.00 1512747.33
NORVALINE (CAS# 6600-40-4); (M+H)+
3318474.44 4249569.00
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+
5649.50 6788.14
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+
580034.11 237583.00
OCTACOSANOIC ACID (CAS# 506-48-9); (M+H)+
- 1059.00
OLEAMIDE (CAS# 301-02-0); (M+H)+
2654.00 -
OLEIC ACID (CAS# 112-80-1); (M+H)+
3008.00 1123.00
OLEIC ACID (CAS# 112-80-1); (M+NA)+
412851.40 501321.56
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O]
- 1658.00
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+NA)+
15001.00 21723.00
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+
- 1656.00
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+
127247.40 197899.56
OROTATE (CAS# 65-86-1); (M+H)+
- 1457.00
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+
11556.00 15505.33
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2
3586870.80 2892726.00
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+
1374536.90 1336063.44
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M...
1630.00 -
PALATINOSE (CAS# 343336-76-5); (M+NA)+
292996.80 200740.12
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+
32238.80 14343.56
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+
22183.10 11000.71
PANTOTHENATE (CAS# 79-83-4); (M+H)+
372229.60 649309.78
PANTOTHENATE (CAS# 79-83-4); (M+NA)+
463517.30 833793.56
PARAXANTHINE (CAS# 611-59-6); (M+NA)+
261866.70 264247.00
PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2]
- 1157.00
PHENYL ACETATE (CAS# 122-79-2); (M+H)+
4908.75 9046.12
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+
4248.60 7455.38
PHENYLALANINE (CAS# 63-91-2); (M+H)+
11495649.70 14024555.11
PHENYLALANINE (CAS# 63-91-2); (M+NA)+
547210.50 681596.56
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O]
- 1331.00
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+
- 1360.50
PHENYLPYRUVATE (CAS# 156-06-9); (M+NA)+
4315.40 1687.00
PHTHALATE (CAS# 88-99-3); (M+NA)+
2077.00 3825.50
PICOLINIC ACID (CAS# 98-98-6); (M+H)+
6684.50 10697.00
PINITOL (CAS# 10284-63-6); (M+NA)+
3200.00 10976.75
PIPECOLATE (CAS# 535-75-1); (M+H)+
26440.33 148413.38
PIPECOLATE (CAS# 535-75-1); (M+NA)+
- 2134.00
PORPHOBILINOGEN (CAS# 487-90-1); (M+H)+
20415.00 -
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+
1498.00 1998.00
PREGNENOLONE (CAS# 145-13-1); (M+NA)+
- 5907.00
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+
22064.67 14943.33
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+[-H2O...
- 55670.00
PROGESTERONE (CAS# 57-83-0); (M+H)+
- 1278.00
PROGESTERONE (CAS# 57-83-0); (M+NA)+
1057.00 7745.00
PROLINE (CAS# 147-85-3); (M+H)+
187929.90 280830.33
PROLINE (CAS# 147-85-3); (M+NA)+
3507.25 5849.50
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+
144327.56 112698.88
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]
- 4267.00
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+
25700.78 45377.62
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+
17783.80 14889.40
PTERIN (CAS# 2236-60-4); (M+H)+
5373.50 5003.60
PURINE (CAS# 120-73-0); (M+NA)+
2786.00 3556.00
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]
17529.88 18389.00
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+
- 1169.00
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+
1462.00 -
QUINATE (CAS# 77-95-2); (M+H)+
5919.00 7578.50
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+
- 1542.00
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O]
- 1643.00
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+
55234.14 58137.38
RAFFINOSE (CAS# 512-69-6); (M+K)+
273395.50 303102.25
RAFFINOSE (CAS# 512-69-6); (M+NA)+
515757.60 687566.33
RIBITOL (CAS# 488-81-3); (M+H)+
- 1375.00
RIBITOL (CAS# 488-81-3); (M+NA)+
- 2286.00
RIBOFLAVIN (CAS# 83-88-5); (M+H)+
11717.70 27027.78
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+
24977.67 48306.56
RIBOSE (CAS# 50-69-1); (M+K)+
- 3832.00
RIBOSE (CAS# 50-69-1); (M+NA)+
68451.50 72401.33
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR ...
- 2132.00
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+
103531.11 146923.33
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+
2353.00 1981.00
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+
- 34292.00
SARCOSINE (CAS# 107-97-1); (M+H)+
147699.00 41709.00
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+
- 1711.00
SEBACIC ACID (CAS# 111-20-6); (M+NA)+
4009.00 6233.00
SERINE (CAS# 56-45-1); (M+H)+
10008.50 14608.00
S-HEXYL-GLUTATHIONE (CAS# 24425-56-7); (M+H)+
1197.00 -
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]
1806.00 -
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+
1476759.40 1189406.43
SPERMIDINE (CAS# 124-20-9); (M+H)+
11240.00 2521.67
SPHINGANINE (CAS# 764-22-7); (M+H)+
43227.75 2359.00
SPHINGANINE (CAS# 764-22-7); (M+NA)+
118900.00 -
SPHINGOSINE (CAS# 123-78-4); (M+H)+
71679.10 26006.44
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]
28452.86 8368.00
SPHINGOSINE (CAS# 123-78-4); (M+NA)+
280646.20 98760.50
STACHYOSE (CAS# 54261-98-2); (M+K)+
98014.20 106931.78
STACHYOSE (CAS# 54261-98-2); (M+NA)+
169353.20 170516.22
SUBERIC ACID (CAS# 505-48-6); (M+NA)+
38404.50 34157.29
SUCROSE (CAS# 57-50-1); (M+NA)+
306490.80 233459.75
TAURINE (CAS# 107-35-7); (M+K)+
58496.38 61966.86
TAURINE (CAS# 107-35-7); (M+NA)+
111360.67 122373.12
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+
4842.75 3044.67
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+
102947.00 456724.25
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]
- 2006071.50
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+
- 16300000.00
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+
- 6640.50
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+
5962.00 -
THEOBROMINE (CAS# 83-67-0); (M+NA)+
219601.20 224199.89
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+
292847.30 270288.89
THIAMIN (CAS# 59-43-8); M+
119849.80 150986.12
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]
18895.90 21469.44
THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+
2671.00 2432.33
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]
12246.56 17649.56
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]
144327.56 112698.88
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+
- 81646.00
THYMIDINE 5^-MONOPHOSPHATE (CAS# 365-07-1); (2M+H)+
24722.80 20380.62
THYMIDINE (CAS# 50-89-5); (M+NA)+
11747.38 7514.50
THYMINE (CAS# 65-71-4); (M+H)+
2534.50 6879.33
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+
2597.00 72103.80
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+
162613.67 49918.33
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+
8483.20 10170.20
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]
3485445.50 4624008.11
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+
- 1704.00
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+
2039.00 13498.00
TRYPTOPHAN (CAS# 73-22-3); (M+H)+
1994901.25 2307962.00
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+
197651.14 249958.25
TYRAMINE (CAS# 51-67-2); (M+H)+
- 1536.00
TYROSINE (CAS# 60-18-4); (M+H)+
5526945.70 6382089.00
TYROSINE (CAS# 60-18-4); (M+NA)+
331335.89 339278.83
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+
- 1278.00
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+
2145.00 2406.00
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+
- 1457.00
URACIL (CAS# 66-22-8); (M+H)+
61604.80 64847.71
URATE (CAS# 69-93-2); (M+H)+
189689.22 127804.83
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+H)+
- 1033.00
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+NA)+
1235.00 -
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+
15613.56 11414.50
URIDINE (CAS# 58-96-8); (M+H)+
461766.20 513282.22
URIDINE (CAS# 58-96-8); (M+NA)+
3989317.50 4089725.56
UROCANATE (CAS# 104-98-3); (M+NA)+
21501.40 29663.25
URSODIOL (CAS# 128-13-2); (M+NA)+
33292.50 23811.00
VALINE (CAS# 72-18-4); (M+H)+
3318474.44 4249569.00
VALINE (CAS# 72-18-4); (M+NA)+
317443.67 208484.14
XANTHINE (CAS# 69-89-6); (M+H)+
3177783.30 4414750.38
XANTHOSINE (CAS# 146-80-5); (M+H)+
153899.00 234717.89
XANTHOSINE (CAS# 146-80-5); (M+NA)+
132089.67 219867.89
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+
5648.70 5867.56
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+
5226443.20 4569707.22

Factors:

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