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Data for ST000693
(Analysis AN001072):
Average values per metabolite and experimental factor (Units:Peak area)
Metabolite structure
All data
F1
F2
F3
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
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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
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8100.50
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12550.00
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511279.10
433092.11
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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
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MALEIMIDE (CAS# 541-59-3); (M+H)+
1126.00
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MALTOSE (CAS# 69-79-4); (M+NA)+
292996.80
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MANNITOL (CAS# 69-65-8); (M+NA)+
-
7641.00
MELIBIOSE (CAS# 585-99-9); (M+K)+
167436.44
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292996.80
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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:
F1
DIET:-
F2
DIET:HFWD
F3
DIET:HFWD + La/Ca
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