Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000696

(Analysis AN001080): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+	98074.50	197300.50	284280.00
11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+	-	82989.00	-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+	9657.00	10952.00	-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+	396420.33	360883.25	268750.25
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	27910.67	141301.00	52729.00
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	1032499.60	1037386.40	747505.80
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	5918825.80	6115434.40	3515759.60
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+	-	1421.00	-
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	-	-	7179.50
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	19805.67	18689.00	11761.33
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	10003.67	2733.67	1378.00
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	5632.50	3508.00	-
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+	-	3036.00	-
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+	-	-	4566.00
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	48566.25	26689.00	7614.40
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	641098.40	910099.40	855545.80
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+	12973.00	-	3565.00
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	166375.25	165528.50	155609.60
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	5214.00	15524.00	19262.00
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]	5695.50	4516.00	4536.40
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+	-	-	1530.00
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+	2570.00	-	-
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+	102039.67	76709.00	100172.00
2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+	738724.00	1061649.00	-
2^-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+	-	1859.00	-
2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+	-	54030.00	2967.00
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+	72803.80	101565.00	110560.80
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+	-	-	2604.00
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)...	6464.00	4839.50	-
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+	71552.20	89425.50	107409.80
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+	-	2782.00	-
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	92481.25	150626.20	167262.00
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	63397.00	26757.00	38910.20
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+	16016.00	30772.75	28982.80
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	53626.60	54868.80	72704.40
3^-CMP (CAS# 63-37-6); (M+H)+	5182.00	-	-
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]	7129.00	11255.00	10237.00
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+	98211.75	60553.50	60340.00
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	6591.00	-	-
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+	19874.33	6638.00	7374.50
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	613239.40	851957.00	986718.00
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+	9667.67	14735.00	17558.60
3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+	22603.00	-	-
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	5990.50	4214.00	7220.50
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+	-	2782.00	-
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	92453.00	150626.20	167164.60
3-METHYLADENINE (CAS# 5142-23-4); (M+H)+	-	1115.00	-
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O]	-	3947.00	4275.75
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	123124.40	206328.60	269657.60
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+	14911.40	12746.20	12298.00
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+	23828.00	38412.80	55546.80
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+	-	-	8631.67
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	22246.50	-	-
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	4365.00	9076.00	8659.50
4-COUMARATE (CAS# 501-98-4); (M+H)+	-	2094.00	2615.00
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]	2689.50	1632.50	-
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4...	50551.80	27456.50	49485.50
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[...	13113.67	21777.00	26626.00
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+	-	4390.00	2656.00
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	-	1256.50	-
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	73452.75	61284.20	96583.80
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+	21202.00	22258.50	-
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]	8496.50	3426.00	-
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+	4839.00	3263.00	4468.25
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+	9032.00	-	-
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	114311.80	129841.60	207203.40
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	-	1256.50	-
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+	-	-	11763.00
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	1813518.60	801130.20	757696.20
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	-	3716.50	-
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+	68869.00	44156.00	55661.00
5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+	-	1113.00	-
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	30208.00	46005.75	54336.50
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	20894.00	27800.00	-
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	352445.75	319934.80	255053.25
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	163889.00	147263.00	118508.00
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+	-	-	1569.00
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O]	-	3935.67	4332.50
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	134834.20	232484.80	276448.40
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]	1672.00	4239.50	4638.00
ABRINE (CAS# 526-31-8); (M+H)+	1155.00	-	-
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+	3015.50	3819.50	5223.00
ADENINE (CAS# 73-24-5); (M+H)+	76547.67	78237.50	55889.00
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+	6211.00	8531.33	4222.50
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	955949.40	1063872.00	869543.00
ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+	1635.00	-	-
ADENOSINE (CAS# 58-61-7); (M+H)+	738724.00	1061649.00	-
ADIPIC ACID (CAS# 124-04-9 ); (M+H)+	-	2782.00	-
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	92453.00	150626.20	167164.60
AHBA (CAS# 76045-71-1); (M+H)+	-	-	49883.00
ALANINE (CAS# 56-41-7); (M+H)+	33648.50	20727.40	17085.50
ALDOSTERONE (CAS# 52-39-1); (M+NA)+	28510.00	23772.40	29408.50
ALLANTOIN (CAS# 97-59-6); (M+NA)+	34546.20	28304.50	22409.00
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	6591.00	-	-
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]	19874.33	6638.00	7374.50
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+	-	-	1100.00
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	156497.00	75637.60	53746.00
ANTHRANILATE (CAS# 118-92-3); (M+H)+	-	7149.00	5830.00
ARABINOSE (CAS# 147-81-9); (M+NA)+	47484.33	63019.60	23127.50
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	265707.33	456557.20	620807.60
ASPARAGINE (CAS# 70-47-3); (M+H)+	-	-	7963.67
ASPARAGINE (CAS# 70-47-3); (M+NA)+	71637.00	43306.33	51843.50
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]	280973.00	430787.80	485253.60
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	9481140.60	13232905.80	14540000.00
BENZOATE (CAS# 65-85-0); (M+H)+	3107.00	4252.00	4107.00
BETA-ALANINE (CAS# 107-95-9); (M+H)+	16610.00	12360.80	22175.25
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)...	1084.00	-	-
BETAINE (CAS# 107-43-7); (M+H)+	1812648.00	809836.80	768132.00
BETAINE (CAS# 107-43-7); (M+NA)+	540010.00	526222.20	416700.40
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	9273.00	8393.75	9322.25
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]	4952.00	57323.33	-
BILIVERDIN (CAS# 114-25-0); (M+H)+	-	-	1484.00
BIOTIN (CAS# 58-85-5); (M+NA)+	-	7354.00	-
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	413741.00	461561.80	149062.00
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+	-	1024.00	-
BIURET (CAS# 108-19-0); (M+NA)+	-	10264.00	14188.00
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	1392.00	-	-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...	-	3560.50	-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...	1175.00	-	-
CAFFEINE (CAS# 58-08-2); (M+H)+	1312.00	8722.00	4719.00
CAFFEINE (CAS# 58-08-2); (M+NA)+	15244.00	15948.50	11074.00
CARNOSINE (CAS# 305-84-0); (M+H)+	2777.00	-	-
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	9072.00	7998.25	8379.25
CHOLATE (CAS# 81-25-4); (2M+H)+	14721.00	-	-
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]	3932.00	-	-
CHOLATE (CAS# 81-25-4); (2M+NA)+	158405.00	-	8212.33
CHOLATE (CAS# 81-25-4); (M+NA)+	511635.80	108341.75	295837.20
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	114060.20	129803.40	207199.00
CHOLINE (CAS# 62-49-7); M+	53832.60	48714.40	57169.80
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	7028.00	9536.33	-
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	2986.00	-	2653.50
CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O]	7484.00	9010.00	26108.00
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	6542837.80	7493223.00	8699324.80
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+	5105.00	2478.00	-
CITRATE (CAS# 77-92-9); (M+NA)+	272824.40	281359.80	298113.80
CITRULLINE (CAS# 372-75-8); (M+NA)+	15625.00	13935.75	13723.00
CMP (CAS# 63-37-6); (M+H)+	5182.00	-	1105.00
CORTICOSTERONE (CAS# 50-22-6); (M+H)+	15156.00	10952.00	-
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+	396420.33	360870.75	268750.25
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+	-	-	44992.00
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+	21696.67	31682.33	40337.75
CORTISONE (CAS# 53-06-5); (M+NA)+	-	19127.00	-
(-)-COTININE (CAS# 486-56-6); (M+H)+	653544.50	929638.00	702151.00
CREATINE (CAS# 57-00-1); (M+H)+	661013.60	443018.80	610555.00
CREATININE (CAS# 60-27-5); (M+H)+	9731.00	6486.00	-
CREATININE (CAS# 60-27-5); (M+NA)+	78358.00	72350.00	60431.00
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	1010.00	-	-
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+	-	-	9241.00
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+	-	-	25976.00
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]	1369.00	-	-
CYSTINE (CAS# 56-89-3); (M+H)+	1078.00	-	-
CYSTINE (CAS# 56-89-3); (M+NA)+	-	-	25712.00
CYTIDINE (CAS# 65-46-3); (2M+H)+	2861.25	2779.75	2932.25
CYTIDINE (CAS# 65-46-3); (M+H)+	25199.50	19988.50	35272.00
CYTOSINE (CAS# 71-30-7); (M+H)+	15181.00	5458.50	4751.50
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+	46302.25	63908.60	23649.50
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	69272.50	317845.50	76099.50
DECANOATE (CAS# 334-48-5); (2M+NA)+	22447.00	20782.33	11302.50
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	37950.00	37824.33	-
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+	-	-	3231.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+	27711.50	18322.00	20027.33
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	140891.00	23339.00	166704.00
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+	14440.20	10588.75	6415.80
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	13193.60	13328.50	13609.50
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+	13474.75	6377.67	13559.75
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+	249400.20	153659.00	212228.20
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+	3394.00	-	2390.50
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+	-	-	1100.00
DGMP (CAS# 902-04-5); (M+H)+	148668.80	190504.60	147039.60
DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+	9948.00	-	-
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+	19040.67	27739.50	62697.75
D-LYXOSE (CAS# 1114-34-7); (M+NA)+	-	29203.00	11738.00
D-ORNITHINE (CAS# 348-66-3); (M+H)+	16021.80	12818.00	13341.00
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	8315.25	6060.50	7759.00
DUMP (CAS# 964-26-1); (M+H)+	19373.67	16726.00	149978.00
DUMP (CAS# 964-26-1); (M+NA)+	-	-	5193.00
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	44070.33	25629.25	13036.00
EPINEPHRINE (CAS# 51-43-4); (M+H)+	-	-	38751.00
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]	7420.00	-	-
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	-	15126.00	-
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	18509.67	27429.25	30108.50
FERULATE (CAS# 1135-24-6); (M+H)+	-	3157.50	-
FRUCTOSE (CAS# 57-48-7); (M+NA)+	4093117.00	5082741.60	4507131.80
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]	2845.00	-	1469.00
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+	-	-	2301.67
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	156497.00	75637.60	53746.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	-	-	1158.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	-	144222.00	161598.00
GLUCOSE (CAS# 50-99-7); (2M+NA)+	36553.00	63768.00	64585.00
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	9415.75	8604.25	9466.50
GLUCOSE (CAS# 50-99-7); (M+NA)+	3931382.60	5004845.60	4751623.20
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	42799.33	43590.75	48054.75
GLUTAMINE (CAS# 56-85-9); (M+NA)+	45286.50	38349.40	36308.50
GLUTARATE (CAS# 110-94-1); (M+NA)+	36473.00	27310.50	48345.00
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	114284.40	163250.60	140360.40
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	480921.20	651786.00	549910.60
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]	10232.00	-	-
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]	26989.50	7917.67	1347.00
GLYCINE (CAS# 56-40-6); (M+H)+	2393.00	17275.67	14230.50
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	10105.50	-	-
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	34265.00	-	358126.00
GUAIFENESIN (CAS# 93-14-1); (M+NA)+	7813.00	-	-
GUANINE (CAS# 73-40-5); (M+H)+	97899.40	80219.00	85698.60
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M+H)+	61413.60	59659.60	67638.20
GUANOSINE (CAS# 118-00-3); (M+H)+	8311.00	56010.00	35320.25
GUANOSINE (CAS# 118-00-3); (M+NA)+	1313.00	-	-
HIPPURATE (CAS# 495-69-2); (M+H)+	2751040.20	3778137.80	4415470.40
HIPPURATE (CAS# 495-69-2); (M+NA)+	12201914.80	16060000.00	18320000.00
HISTAMINE (CAS# 51-45-6); (M+H)+	2124.50	1810.50	2334.00
HOMOGENTISATE (CAS# 451-13-8); (M+H)+	55142.80	80433.40	95081.80
HOMOSERINE (CAS# 672-15-1); (M+H)+	1251.50	2047.00	2123.00
HOMOSERINE (CAS# 672-15-1); (M+NA)+	1446.00	1534.00	-
HOMOVANILLATE (CAS# 306-08-1); (M+NA)+	9012.00	18060.33	16811.25
HYPOXANTHINE (CAS# 68-94-0); (M+H)+	439387.75	766366.80	889735.60
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	211377.25	458059.20	620374.40
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O]	48528.67	51688.50	72085.33
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+	-	-	16008.00
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	907390.80	2943904.75	1109343.80
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+	5262.00	5053.00	6534.00
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+	11864.00	22776.00	21606.00
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+	-	-	2923.00
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+	5111.00	4680.00	-
INDOLE (CAS# 120-72-9); (2M+NA)+	5575.00	-	-
INOSINE (CAS# 58-63-9); (M+H)+	-	801795.00	-
INOSINE (CAS# 58-63-9); (M+NA)+	180871.00	521093.33	625392.50
ISOLEUCINE (CAS# 73-32-5); (M+H)+	15641810.60	21980000.00	24060000.00
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	240134.20	295745.00	508277.00
ITACONATE (CAS# 97-65-4); (M+H)+[-H2O]	-	-	4007.00
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	183992.20	241800.80	299245.00
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	1224082.80	1457144.80	1855196.80
KYNURENINE (CAS# 343-65-7); (M+H)+	157685.60	137495.80	184187.40
KYNURENINE (CAS# 343-65-7); (M+NA)+	6752.50	5371.75	5769.00
LACTOSE (CAS# 63-42-3); (M+NA)+	8945.80	6445.00	8265.50
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	1255.67	2047.00	2123.00
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	6215.00	2733.67	5836.00
LANTHIONINE (CAS# 3183-08-2); (M+H)+	-	3234.00	-
L-ARGININE (CAS# 74-79-3); (M+NA)+	39064.75	38347.00	41442.00
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	16467.50	10169.50	-
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	14362.80	22641.60	33537.60
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+	-	20112.50	32572.00
L-CARNITINE (CAS# 541-15-1); (M+H)+	1718965.80	1546233.00	1870289.40
LEUCINE (CAS# 328-39-2); (M+H)+	18320000.00	21980000.00	24060000.00
LEUCINE (CAS# 328-39-2); (M+NA)+	265168.60	393336.00	579037.40
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	5931.50	25281.50	26624.00
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	4184.00	14056.00	-
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	32187.20	26767.40	40133.60
L-HISTIDINE (CAS# 71-00-1); (M+H)+	37561.00	10458.80	3947.33
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	5959.33	4380.33	4167.00
LIPOAMIDE (CAS# 940-69-2); (M+NA)+	1792.00	-	-
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	11078.00	13364.75	5258.67
LOPERAMIDE (CAS# 34552-83-5); (M+H)+	4307.00	5357.75	6550.80
L-ORNITHINE (CAS# 70-26-8); (M+H)+	16289.40	12818.00	13341.00
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	813892.00	952688.00	1127614.80
LYSINE (CAS# 56-87-1); (M+H)+	89246.00	68918.75	68607.60
LYSINE (CAS# 56-87-1); (M+NA)+	11492.00	10363.00	9115.40
MALATE (CAS# 636-61-3); (M+NA)+	45666.00	33706.75	40717.50
MALEIC ACID (CAS# 110-16-7); (M+H)+	-	-	23018.00
MALTOSE (CAS# 69-79-4); (M+NA)+	9273.00	8604.25	9090.75
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+	-	-	1100.00
MELIBIOSE (CAS# 585-99-9); (M+NA)+	9273.00	7009.50	8866.25
METHIONINE (CAS# 63-68-3); (M+H)+	2301357.60	2066456.20	2228256.40
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	713117.40	278269.40	807814.20
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+	51061.00	67884.25	82179.20
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	108860.80	109020.00	100127.20
METHYLMALONATE (CAS# 516-05-2); (M+NA)+	24929.67	30782.80	38705.80
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	13668.50	64102.33	94671.00
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]	94813.33	-	-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	92147.00	150626.20	167164.60
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	3977038.40	4883120.20	4288869.20
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+	32113.20	28992.60	31580.20
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	10289.60	8169.75	13755.00
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O]	4451.00	4186.00	3998.00
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	57172.00	56362.00	70063.67
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	42799.33	43590.75	48470.00
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+	16983.20	18519.60	24112.00
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+	11255.00	10968.00	16941.50
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+	-	5973.00	-
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+	-	-	27692.00
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]	14902.00	15577.00	6217.33
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	67196.00	75139.00	69724.20
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O]	-	-	3662.00
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+	14272.00	15462.67	18040.33
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+	39734.80	37852.60	47055.60
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	272851.00	191415.60	330436.80
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	39558.60	35242.40	39144.60
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	31868.00	-	-
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	20430.60	16333.60	21972.00
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	513806.50	783859.00	697543.75
NICOTINATE (CAS# 59-67-6); (M+H)+	9443.67	7687.00	6065.50
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-...	1376.00	-	-
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	13045.25	12635.80	26528.00
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+	23135.00	19400.00	-
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O]	7830.50	-	-
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	102087.80	68810.40	83727.00
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+	-	2722.00	1801.00
NONANOATE (CAS# 112-05-0); (M+NA)+	-	-	9769.50
NORADRENALINE (CAS# 51-41-2); (M+H)+	-	-	1294.00
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	-	-	3002.00
NORLEUCINE (CAS# 327-57-1); (M+H)+	18340000.00	21980000.00	24060000.00
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	14360000.00	14920000.00	17320000.00
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	1516702.50	1225585.60	1310781.40
NORVALINE (CAS# 6600-40-4); (M+H)+	3053758.20	2415415.20	2467149.40
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	4508.50	4105.00	3086.00
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+	-	2490.00	-
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	2036278.80	2108727.40	3337676.20
OLEIC ACID (CAS# 112-80-1); (M+NA)+	217285.60	250765.20	143061.00
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	57068.80	51070.80	56486.40
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+	4996.00	-	-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	480921.20	651789.40	549910.60
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	114284.40	163250.60	140360.40
PALATINOSE (CAS# 343336-76-5); (M+NA)+	9273.00	7575.00	9115.00
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	90966.80	113026.60	177312.00
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	98208.20	125551.80	191895.00
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]	7369.80	12527.80	12898.40
PANTOTHENATE (CAS# 79-83-4); (M+H)+	289300.80	310655.20	429475.60
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	383464.40	388698.80	587612.20
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	219473.75	223057.20	230294.00
PHENYL ACETATE (CAS# 122-79-2); (M+H)+	12681.33	21777.00	26626.00
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+	13113.67	21777.00	26626.00
PHENYLALANINE (CAS# 63-91-2); (M+H)+	14360000.00	14920000.00	17320000.00
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	445458.00	494818.00	537307.20
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+	1420.00	-	-
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	9443.67	7687.00	7182.50
PINITOL (CAS# 10284-63-6); (M+NA)+	713218.00	278367.00	807547.60
PIPECOLATE (CAS# 535-75-1); (M+H)+	103492.00	24864.75	91970.40
PIPECOLATE (CAS# 535-75-1); (M+NA)+	7186.60	6485.80	14428.20
PROGESTERONE (CAS# 57-83-0); (M+H)+	3025.00	-	-
PROGESTERONE (CAS# 57-83-0); (M+NA)+	22714.00	2314.00	13635.00
PROLINE (CAS# 147-85-3); (M+H)+	403490.00	110167.00	118869.80
PROLINE (CAS# 147-85-3); (M+NA)+	90591.00	61559.00	52114.67
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+	-	31942.00	60568.00
PYRIDOXAL (CAS# 66-72-8); (M+H)+	26731.00	18948.00	-
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	-	3283.00	3714.00
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+	14485.60	15429.00	20557.00
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	42698.60	43453.20	54589.40
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	9216.00	-	-
RAFFINOSE (CAS# 512-69-6); (M+NA)+	2839.60	2427.67	2972.00
RETINOATE (CAS# 302-79-4); (M+H)+	-	1314.00	-
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	6466.00	-	4230.25
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+	5023.33	4698.00	6289.00
RIBOSE (CAS# 50-69-1); (M+K)+	-	1363.00	-
RIBOSE (CAS# 50-69-1); (M+NA)+	45734.00	63025.00	23583.25
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	23972.80	29866.20	39411.75
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	9578.00	12294.00	11598.67
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+	2757.00	-	3613.00
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+	9925.00	10015.00	8834.00
SARCOSINE (CAS# 107-97-1); (M+H)+	16116.40	12360.80	22175.25
SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O]	11942.40	17738.80	23108.60
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	358998.60	359939.00	298168.40
SERINE (CAS# 56-45-1); (M+H)+	7614.25	6954.50	6855.80
SEROTONIN (CAS# 50-67-9); (M+H)+	653544.50	929638.00	702151.00
SEROTONIN (CAS# 50-67-9); (M+NA)+	15827.00	21087.75	15018.50
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]	4455.00	2405.00	1281.00
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	93948.60	71163.60	41298.00
SPERMIDINE (CAS# 124-20-9); (M+H)+	83929.20	61681.60	50952.40
SPHINGANINE (CAS# 764-22-7); (M+H)+	4380.00	4299.50	5440.67
SPHINGANINE (CAS# 764-22-7); (M+NA)+	-	10836.00	29879.00
SQUALENE (CAS# 111-02-4); (M+K)+	-	2363.00	-
STACHYOSE (CAS# 54261-98-2); (M+NA)+	2878.80	2124.00	3056.25
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]	24319.33	22485.40	32979.40
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	444365.00	697673.20	847521.60
SUCROSE (CAS# 57-50-1); (M+NA)+	9273.00	8604.25	9322.25
TAURINE (CAS# 107-35-7); (M+H)+	17792.00	-	-
TAURINE (CAS# 107-35-7); (M+NA)+	27970.00	19268.00	33086.50
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O]	-	-	12723.00
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+	5247.00	-	4546.00
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]	48578.00	-	-
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+	464792.00	51131.00	-
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	7241.00	32229.00	-
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+	12775.00	-	22604.00
THEOBROMINE (CAS# 83-67-0); (M+NA)+	110602.50	122852.00	118670.67
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	192725.40	216166.00	212347.20
THIAMIN (CAS# 59-43-8); M+	2087.00	2218.50	1673.50
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	10239.50	2733.67	5836.00
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+	108525.00	98730.00	115908.33
THYMIDINE 5^-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+	-	1655.00	4342.00
THYMIDINE (CAS# 50-89-5); (M+NA)+	317815.20	316132.60	357342.00
THYROXINE (CAS# 51-48-9); (M+H)+	4590.00	3778.00	3705.00
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	-	1256.50	-
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+	5530.00	3267.67	5320.50
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	266653.67	461810.20	638941.60
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+	-	-	1469.00
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+	3799.00	-	1560.00
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	12381.50	33929.00	9271.00
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	5660280.60	6241987.80	7116744.40
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	422205.00	497553.80	531517.00
TYROSINE (CAS# 60-18-4); (M+H)+	6433864.60	5282134.80	6092298.80
TYROSINE (CAS# 60-18-4); (M+NA)+	283476.50	335379.50	361256.50
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+	1150.50	1640.50	1759.00
URATE (CAS# 69-93-2); (M+H)+	365799.20	459769.20	509062.40
URATE (CAS# 69-93-2); (M+NA)+	-	4695.50	1072.00
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	-	2796.00	2251.00
URIDINE (CAS# 58-96-8); (M+H)+	12320.25	29765.00	31644.25
URIDINE (CAS# 58-96-8); (M+NA)+	140041.40	206883.80	257125.00
UROCANATE (CAS# 104-98-3); (M+H)+	-	48495.50	-
URSODIOL (CAS# 128-13-2); (M+NA)+	140891.00	23339.00	166704.00
VALINE (CAS# 72-18-4); (M+H)+	3066674.00	2415393.60	2434701.60
VALINE (CAS# 72-18-4); (M+NA)+	281522.80	215929.60	112101.80
VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2	2204.50	1414.00	5094.67
XANTHINE (CAS# 69-89-6); (M+H)+	612555.00	239005.67	415831.00
XANTHOSINE (CAS# 146-80-5); (M+H)+	21905.80	31295.80	37684.60
XANTHOSINE (CAS# 146-80-5); (M+NA)+	39905.00	56262.25	58727.50
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	69049.80	79785.67	88220.00
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	6542837.80	7493223.00	8699324.80

Factors:

F1	stress:N \| treatment:None
F2	stress:POOLED \| treatment:POOLED
F3	stress:Y \| treatment:+Lacto
F4	stress:Y \| treatment:None