Data for ST000694
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 |
|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | 1309.00 | 2963.00 | - | 4013.00 | 2119.33 | - | |||
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- | - | - | - | - | - | 5828.00 | |||
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | 3045.00 | - | - | - | - | 1989.00 | |||
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 6187.25 | 1824.00 | 6996.33 | 3138.00 | 1261.00 | 3899.20 | |||
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 188432.88 | 35584.38 | 219574.62 | 199367.89 | 59768.00 | 183597.00 | |||
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- | - | - | - | - | - | 2416.00 | |||
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 11538.38 | 9112.12 | 8794.25 | 13254.22 | 19372.44 | 12303.88 | |||
| 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- | 7878.00 | 8335.75 | 7565.67 | 9053.50 | 3688.00 | 10595.50 | |||
| 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- | - | 12966.00 | 16492.00 | 21449.00 | 25343.33 | 4652.00 | |||
| 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- | 3229.00 | - | - | 1670.00 | - | 2581.00 | |||
| 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- | - | - | 4887.00 | - | - | - | |||
| 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (CAS# 1032-65-1); (2M-H)- | - | - | - | - | - | 1077.00 | |||
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | 70139.33 | 18985.00 | 37643.60 | 61709.20 | 77278.25 | 43055.50 | |||
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- | 35849.67 | 2138.00 | 31535.00 | 13608.00 | 40815.00 | - | |||
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- | - | 54237.00 | 83150.00 | 8410.00 | 32200.00 | 81798.00 | |||
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- | - | 43161.33 | 29000.00 | - | 50380.50 | 75842.50 | |||
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- | - | 15459.50 | 12295.00 | - | 21563.00 | - | |||
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M-H)- | - | 72975.00 | 86683.50 | - | 62179.88 | 93254.20 | |||
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 22127.75 | 17835.67 | 35449.00 | 19970.50 | 58168.00 | 35497.00 | |||
| 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- | 11780.67 | - | 6087.67 | 11457.00 | 14905.00 | 3494.00 | |||
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 11312.33 | 18646.71 | 11373.71 | 10682.40 | 7593.33 | 10299.29 | |||
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | 9745.00 | - | - | - | - | 6380.00 | |||
| 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- | 6672.00 | - | - | 6424.00 | 14197.00 | 6683.00 | |||
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H)- | 13085.67 | - | - | 9561.33 | - | - | |||
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 52727.00 | 86048.60 | 68427.33 | 41736.25 | 221613.78 | 105423.00 | |||
| 3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)- | - | 1242.00 | 45465.00 | 82787.50 | 31025.83 | 48684.00 | |||
| 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-... | 1465.00 | 2225.00 | 1327.00 | 2232.50 | 2446.75 | 3409.80 | |||
| 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- | 5561.00 | 80561.00 | - | 4190.50 | - | - | |||
| 3^-CMP (CAS# 63-37-6); (M-H)- | - | 1344.00 | - | 8233.50 | 1657.00 | - | |||
| 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- | - | - | - | - | 1283.00 | - | |||
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 49564.20 | 22488.60 | 18604.83 | 40169.00 | 24195.12 | 24390.33 | |||
| 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- | 1512.00 | - | - | - | - | - | |||
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | - | - | - | - | 3557.00 | - | |||
| 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- | - | - | - | - | - | 8749.00 | |||
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 11380.00 | 18681.14 | 11176.86 | 10661.00 | 7568.50 | 10237.43 | |||
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | 4978.71 | 6656.86 | 6403.43 | 5062.83 | 5596.00 | 6357.14 | |||
| 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)- | - | 17527.00 | 12727.00 | - | - | - | |||
| 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- | 13327.00 | 48529.00 | 15233.33 | - | 14705.20 | 6692.33 | |||
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | - | 2125503.00 | - | - | - | - | |||
| 4-COUMARATE (CAS# 501-98-4); (M-H)- | 25256.00 | 21925.17 | 18485.38 | 9834.00 | 20135.00 | 15839.00 | |||
| 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4... | 18896.25 | 31942.80 | 40207.00 | 14852.33 | 91560.29 | 55023.00 | |||
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | 12890.00 | 13133.67 | 5180.00 | 12537.00 | 18810.40 | 2848.00 | |||
| 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- | - | 8736.00 | - | - | 6528.67 | - | |||
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 40138.00 | 22547.40 | 56366.12 | 38546.33 | 53433.78 | 59960.43 | |||
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 40138.00 | 22547.40 | 56366.12 | 38546.33 | 53416.78 | 59960.43 | |||
| 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- | 36518.67 | 54067.67 | 86375.60 | 50465.62 | 47596.14 | 47796.88 | |||
| 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- | - | 6032.00 | - | - | 1912.00 | - | |||
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 18001.75 | 24216.25 | 18141.62 | 17137.56 | 15869.00 | 17296.00 | |||
| 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- | 89167.86 | 169262.60 | 194355.62 | 69569.12 | 156477.67 | 133682.86 | |||
| 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- | 55840.00 | 23825.80 | 26938.57 | 38311.33 | 19173.50 | 27534.50 | |||
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | - | 14528.50 | 15131.50 | 12967.33 | 17005.43 | - | |||
| 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- | 6551.00 | - | - | - | - | 4746.00 | |||
| 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- | - | - | - | - | 1164.00 | 2548.00 | |||
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)- | 15131.00 | - | - | - | - | - | |||
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | 75763.00 | 7288.00 | 40650.29 | 49518.00 | 12583.62 | 37274.43 | |||
| 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- | - | - | - | 1276.00 | 1511.33 | 3307.50 | |||
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | 13183.00 | 13331.33 | 26866.00 | 13971.17 | 9623.00 | 27053.33 | |||
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- | 18471.57 | 37835.29 | 31533.38 | 25086.33 | 40127.38 | 36755.00 | |||
| 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- | 152114.00 | 148465.71 | 180156.83 | 73758.25 | 210017.25 | 113691.17 | |||
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | 4978.71 | 6656.86 | 6383.43 | 4633.17 | 5787.33 | 6357.14 | |||
| 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- | 8073.00 | 6074.75 | 7780.20 | 3678.00 | 11810.50 | 9312.40 | |||
| ACETOACETATE (CAS# 541-50-4); (M-H)- | 9349.00 | - | - | 6381.00 | - | - | |||
| ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- | 2558.00 | 5697.67 | 3235.50 | 4157.00 | 1489.00 | 4871.33 | |||
| ADENOSINE (CAS# 58-61-7); (M+CL)- | - | 54237.00 | 83150.00 | 8410.00 | 32200.00 | 81798.00 | |||
| ADENOSINE (CAS# 58-61-7); (M+HCOO)- | 1550.00 | 11482.50 | 17915.00 | 4236.00 | 13838.75 | 11699.00 | |||
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 11380.00 | 18677.71 | 11180.71 | 10661.00 | 7568.50 | 10364.43 | |||
| ADP-RIBOSE (CAS# ); (M-H)- | - | - | 4074.00 | - | - | - | |||
| ALLANTOIN (CAS# 97-59-6); (M-H)- | 13450.17 | 19060.50 | 16223.14 | 11703.44 | 25508.75 | 23738.00 | |||
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 44316.17 | 25388.00 | 16220.14 | 49612.33 | 18819.38 | 24737.86 | |||
| ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- | 51239.50 | - | 24029.00 | 4514.00 | - | 1970.00 | |||
| ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- | - | 13675.00 | - | 49758.50 | - | 26027.00 | |||
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 139221.38 | 128837.62 | 104471.38 | 115771.33 | 121969.44 | 119379.00 | |||
| ARABITOL (CAS# 7643-75-6); (M+CL)- | 2733.00 | 5055.00 | - | 8536.00 | - | - | |||
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 2411.50 | 2818.67 | 3023.00 | 2307.33 | 4681.57 | 2090.80 | |||
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 1771402.75 | 342192.62 | 784425.12 | 961670.22 | 339551.78 | 450975.78 | |||
| ASPARAGINE (CAS# 70-47-3); (M-H)- | - | 17527.00 | 14131.00 | - | - | - | |||
| ASPARTATE (CAS# 56-84-8); (M-H)- | 30383.67 | 29398.50 | 18916.00 | 31284.00 | 56086.33 | 47453.60 | |||
| ASPIRIN (CAS# 50-78-2); (M-H)- | 4107.00 | 1242.00 | - | 1156.00 | - | - | |||
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 96365.00 | 192225.88 | 112110.62 | 74019.11 | 232029.56 | 132124.00 | |||
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | - | - | - | - | 4348.25 | 1374.00 | |||
| BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- | - | 8736.00 | - | - | 7952.00 | - | |||
| BETA-ALANINE (CAS# 107-95-9); (M-H)- | 19605.50 | 8079.50 | 16705.00 | - | - | 14008.50 | |||
| BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] | 215342.33 | 237576.80 | 149796.00 | 115897.50 | 163620.22 | 207567.60 | |||
| BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] | 90302.00 | 50909.50 | 43290.67 | 29581.00 | 39073.00 | 50045.00 | |||
| BETA-MALTOSE (CAS# 69-79-4); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031705.20 | 245427.50 | 248614.67 | |||
| BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- | 3660.00 | 2600.33 | 4446.67 | - | 2881.75 | 3194.50 | |||
| BIOTIN (CAS# 58-85-5); (M-H)- | 4496.00 | 9567.00 | 3114.50 | 2784.00 | 5213.00 | 1644.00 | |||
| BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)- | - | - | - | 1529.00 | - | - | |||
| BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65-8); (M-H)... | - | 12106.00 | - | - | - | - | |||
| BOC-LYS-OH (CAS# 13734-28-6); (M-H)- | 7363.00 | - | - | 1716.00 | 11856.50 | - | |||
| BOC-PHE-OH (CAS# 13734-34-4); (M-H)- | - | 1030.00 | - | - | - | - | |||
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)... | 2017.00 | - | 1576.00 | - | 1261.00 | - | |||
| CAFFEATE (CAS# 331-39-5); (M-H)- | 9765.50 | 2831.00 | 41065.00 | - | 6894.00 | - | |||
| CARNOSINE (CAS# 305-84-0); (M-H)- | 28776.75 | - | 6105.50 | 41094.25 | - | 17089.00 | |||
| CATECHOL (CAS# 120-80-9); (M-H)- | 74088.00 | 32544.33 | 9271.80 | 57310.50 | 32011.50 | 41647.00 | |||
| CELLOBIOSE (CAS# 528-50-7); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031886.20 | 245427.50 | 248354.17 | |||
| CHOLATE (CAS# 81-25-4); (2M-H)- | 15913288.71 | 27417647.71 | 45564899.25 | 4679529.56 | 16425601.11 | 19365817.25 | |||
| CHOLATE (CAS# 81-25-4); (M+CL)- | 808092.62 | 1544389.00 | 2515799.88 | 256905.67 | 916864.67 | 924698.11 | |||
| CHOLATE (CAS# 81-25-4); (M-H)- | 9601144.88 | 8350864.62 | 15450697.62 | 7069529.56 | 8272579.56 | 10270734.56 | |||
| CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- | - | - | 1217.00 | - | - | - | |||
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 23356.50 | 16190.71 | 10483.43 | 11016.25 | 27159.62 | 7763.50 | |||
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | - | 57028.00 | - | 4905.00 | 91660.00 | 227587.00 | |||
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 581311.00 | 628190.50 | 293247.38 | 375833.00 | 641442.44 | 347948.78 | |||
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 740454.75 | 728861.25 | 781925.38 | 719122.00 | 583492.00 | 704019.22 | |||
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 3125415.88 | 3575627.62 | 3474273.25 | 3279342.78 | 2809742.22 | 3240230.33 | |||
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | - | - | 11889.67 | - | 25953.00 | - | |||
| CITRATE (CAS# 77-92-9); (M-H)- | 886745.88 | 283876.75 | 406663.75 | 1059355.11 | 355141.56 | 353599.78 | |||
| CITRULLINE (CAS# 372-75-8); (M-H)- | 5348.00 | 20963.50 | 34959.00 | - | 8716.50 | - | |||
| CMP (CAS# 63-37-6); (M-H)- | - | 1344.00 | - | 7033.50 | 1657.00 | - | |||
| CORTICOSTERONE (CAS# 50-22-6); (M+CL)- | - | 1592.00 | - | - | - | - | |||
| CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- | 1747.00 | - | - | - | - | 2074.00 | |||
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | - | 1005.00 | - | - | - | - | |||
| CORTISONE (CAS# 53-06-5); (M+HCOO)- | - | 3811.00 | 1073.00 | 2750.00 | - | - | |||
| CREATINE (CAS# 57-00-1); (M-H)- | 8813.00 | 5638.00 | 8950.00 | 11653.00 | - | 10022.00 | |||
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 96365.00 | 191975.00 | 112080.62 | 74019.11 | 232001.89 | 132170.44 | |||
| CYSTATHIONINE (CAS# 56-88-2); (M-H)- | 9825.50 | 11960.00 | 6889.50 | 2496.00 | 6442.20 | - | |||
| CYSTINE (CAS# 56-89-3); (M-H)- | 1487.00 | - | - | - | - | - | |||
| CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H)- | - | - | - | 4141.00 | - | 4164.00 | |||
| CYTIDINE (CAS# 65-46-3); (M+CL)- | - | - | - | - | 21401.00 | 1656.00 | |||
| CYTIDINE (CAS# 65-46-3); (M-H)- | 19979.67 | - | 8993.00 | 8496.00 | - | - | |||
| DAMP (CAS# 653-63-4); (M-H)- | 9912.00 | - | 5372.00 | - | - | 6793.00 | |||
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | 255469.75 | 468972.40 | 320027.17 | 111924.50 | 292268.43 | 307670.50 | |||
| DECANOATE (CAS# 334-48-5); (M-H)- | 4848.67 | 4758.00 | 2716.50 | 2491.50 | 5222.00 | 2461.00 | |||
| DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- | 23223.33 | 13524.00 | - | 25111.00 | 14051.00 | 2904.50 | |||
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | 141752.25 | 37330.00 | 62245.50 | 124969.20 | 33277.00 | 51035.67 | |||
| DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- | - | 2174.00 | 8990.00 | - | - | 1320.00 | |||
| DEOXYADENOSINE (CAS# 16373-93-6); (M-H)- | 6859.00 | - | - | 8603.00 | - | 6740.00 | |||
| DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)- | 9478.67 | 22572.67 | 12716.00 | 10828.00 | 2973.00 | 5773.00 | |||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- | 257386.33 | 287591.60 | 500759.38 | 34517.33 | 245975.67 | 95573.71 | |||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | 20446.00 | 43168.67 | 42712.00 | 10817.00 | 32120.50 | 19596.33 | |||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | 1457973.12 | 1183867.00 | 2505900.38 | 431098.89 | 605820.33 | 646144.75 | |||
| DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- | - | - | 4056.00 | - | - | - | |||
| DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- | - | - | - | - | 2984.00 | 1136.00 | |||
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | 6573.00 | 144338.00 | 2876.00 | - | 89257.67 | 4058.00 | |||
| DEOXYURIDINE (CAS# 951-78-0); (M-H)- | - | 28823.00 | 5516.00 | 10770.50 | 21992.75 | 5751.75 | |||
| DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- | - | 28200.00 | 10248.00 | - | 12654.50 | 5080.00 | |||
| DETHIOBIOTIN (CAS# 533-48-2); (2M-H)- | 97933.88 | 9334.00 | 18951.40 | 54181.88 | 8617.00 | 17959.50 | |||
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- | 72129.00 | - | - | 22240.00 | - | - | |||
| DGDP (CAS# 653-63-4); (M-H)- | 9912.00 | - | 5372.00 | - | - | 6793.00 | |||
| D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- | 72129.00 | - | - | 22240.00 | - | - | |||
| D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- | 51239.50 | - | 24029.00 | 4514.00 | - | - | |||
| DGMP (CAS# 902-04-5); (M-H)- | 2558.00 | 7728.00 | 3235.50 | 3044.00 | 1489.00 | 4460.67 | |||
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | 9471.33 | 5067.50 | 9742.00 | 8826.75 | 3580.00 | 15683.00 | |||
| DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)- | - | - | - | 26983.00 | - | - | |||
| DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- | 1628.00 | - | - | - | - | - | |||
| D-LYXOSE (CAS# 1114-34-7); (M+CL)- | 8648.00 | 17663.00 | 9692.00 | 11097.50 | 13819.25 | 17556.33 | |||
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 26466.67 | 34628.20 | 45269.50 | 9616.00 | 44585.00 | 4963.00 | |||
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | 255469.75 | 426245.80 | 320027.17 | 113682.20 | 292268.43 | 319249.25 | |||
| DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- | 720556.86 | 140919.83 | 178120.38 | 330521.14 | 95744.29 | 135129.29 | |||
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | - | - | - | 21379.50 | 85934.00 | 32021.00 | |||
| D-PSICOSE (CAS# 551-68-8); (M+CL)- | 1606424.25 | 418608.86 | 1148808.57 | 1089653.33 | 907692.43 | 1251388.89 | |||
| D-TAGATOSE (CAS# 87-81-0); (M+CL)- | 1597217.25 | 421706.43 | 1148784.71 | 1089653.33 | 907692.43 | 1248232.56 | |||
| DUMP (CAS# 964-26-1); (M-H)- | - | - | - | - | - | 1367.00 | |||
| EDTA (CAS# 60-00-4); (M-H)- | 1063.00 | 4932.50 | 1105.00 | - | 3843.00 | 1690.00 | |||
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 581311.00 | 628190.50 | 293247.38 | 375833.00 | 641442.44 | 347948.78 | |||
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 288050.88 | 345021.00 | 352830.14 | 276800.44 | 271406.00 | 303622.11 | |||
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 5881567.38 | 6918388.62 | 6874860.00 | 5780071.78 | 5642563.44 | 6056464.44 | |||
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 2250.67 | 1785.75 | 2956.50 | 1998.00 | 6574.67 | 2546.00 | |||
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 6263.00 | 5498.60 | 4941.40 | 7223.50 | 7970.71 | 7554.50 | |||
| FERULATE (CAS# 1135-24-6); (M-H)- | 35956.00 | 52774.50 | 53294.00 | 25193.00 | 124512.17 | 68329.00 | |||
| FOLIC ACID (CAS# 59-30-3); (M-H)- | - | - | 1172.00 | - | - | 1352.00 | |||
| FRUCTOSE (CAS# 57-48-7); (M+CL)- | 1597480.38 | 421619.14 | 1148808.57 | 1089653.33 | 907692.43 | 1252482.00 | |||
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | - | - | - | - | 1019.00 | 4189.00 | |||
| FUMARATE (CAS# 110-17-8); (M-H)- | 66524.00 | - | 44039.67 | 74207.00 | 9689.00 | 42604.00 | |||
| GALACTARATE (CAS# 526-99-8); (M-H)- | 4036.00 | 38448.00 | 6586.67 | - | 2480.00 | - | |||
| GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)- | - | 436551.00 | - | - | - | - | |||
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 13789.25 | 66903.80 | 54018.50 | 4735.00 | 99273.43 | 27813.00 | |||
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | 11985.50 | 4506.00 | 9742.00 | 8826.75 | 3580.00 | 15683.00 | |||
| GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- | - | 2809.00 | 1709.00 | 1569.00 | 2910.00 | 1661.00 | |||
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 139444.12 | 128713.38 | 104471.38 | 115629.11 | 121952.56 | 119393.22 | |||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 9902.50 | 10128.75 | 11939.00 | 10399.57 | 8349.71 | 9827.56 | |||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 17563.62 | 19145.80 | 17369.00 | 16720.22 | 14823.89 | 17268.78 | |||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 519922.25 | 572516.88 | 579897.62 | 500227.56 | 484200.67 | 522263.56 | |||
| GLUCARIC ACID (CAS# 87-73-0); (M-H)- | 4036.00 | 38448.00 | 6586.67 | - | 2480.00 | - | |||
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 677990.62 | 108274.12 | 117831.12 | 547366.56 | 272667.00 | 132638.89 | |||
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | 290519.60 | 364478.29 | 320027.17 | 94811.57 | 254582.78 | 254550.40 | |||
| GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- | 51239.50 | - | 24029.00 | 4514.00 | - | 1970.00 | |||
| GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] | 1546272.75 | 295137.00 | - | 4585782.00 | 392740.50 | 253535.67 | |||
| GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] | 3660.00 | 2031.00 | 4096.33 | - | 2881.75 | 3772.67 | |||
| GLUCOSE (CAS# 50-99-7); (M+CL)- | 1597480.38 | 421470.43 | 1148784.71 | 1089653.33 | 907692.43 | 1252482.00 | |||
| GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- | 20307.00 | 16696.00 | - | - | - | 2799.00 | |||
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 13789.25 | 66903.80 | 54018.50 | 4735.00 | 99273.43 | 27813.00 | |||
| GLUTAMATE (CAS# 56-86-0); (M-H)- | 121917.25 | 177545.43 | 186541.50 | 156791.22 | 342529.50 | 185613.00 | |||
| GLUTAMINE (CAS# 56-85-9); (M-H)- | - | 6051.00 | - | - | 50108.33 | - | |||
| GLUTARATE (CAS# 110-94-1); (M-H)- | 10564.67 | 4506.00 | 9742.00 | 6441.29 | 3580.00 | 8621.50 | |||
| GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 65986.00 | 80300.33 | - | 31410.33 | 36984.00 | 52063.50 | |||
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 49564.20 | 17353.33 | 11644.00 | 61125.00 | 19542.17 | 27818.80 | |||
| GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- | 18315.80 | 20816.00 | 21835.67 | 43772.00 | - | 27047.33 | |||
| GLYCINE (CAS# 56-40-6); (M-H)- | 7503.00 | - | 6022.00 | 12477.00 | 18673.33 | - | |||
| GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- | - | - | - | 1023.00 | - | 1284.00 | |||
| GLYCOCHOLATE (CAS# 475-31-0); (M-H)- | 331129.71 | 425425.14 | 569569.43 | 132179.22 | 224508.50 | 258910.43 | |||
| GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- | - | - | 5175.00 | - | - | - | |||
| GUANINE (CAS# 73-40-5); (M-H)- | 19024.50 | 12884.33 | 7721.00 | 20215.00 | 11975.83 | 5793.00 | |||
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- | 17931.75 | 5028.75 | 34623.50 | 9300.60 | - | 15087.00 | |||
| GUANOSINE (CAS# 118-00-3); (M+CL)- | 93373.25 | 14123.00 | 21873.00 | 80054.00 | 15063.50 | 15141.75 | |||
| GUANOSINE (CAS# 118-00-3); (M-H)- | 262373.00 | 60272.67 | 106493.33 | 288156.12 | 68289.43 | 65497.88 | |||
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 17799.12 | 16356.25 | 12787.75 | 13838.89 | 15648.11 | 14814.89 | |||
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | - | - | 1321.00 | - | 3024.50 | - | |||
| HIPPURATE (CAS# 495-69-2); (M-H)- | 247964.40 | 374944.80 | 44033.40 | 64738.14 | 25849.38 | 19418.00 | |||
| HOMOSERINE (CAS# 672-15-1); (M-H)- | 9305.00 | - | - | 23455.00 | 32605.00 | - | |||
| HOMOVANILLATE (CAS# 306-08-1); (2M-H)- | - | - | - | 1098.00 | - | - | |||
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 713622.38 | 610480.00 | 467664.12 | 531921.11 | 645349.00 | 548767.22 | |||
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 61864.67 | 138006.57 | 95306.00 | 34247.33 | 70408.50 | 51422.14 | |||
| INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O] | 1721.00 | 2367.00 | 2397.00 | - | - | - | |||
| INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)- | - | 1007.00 | - | - | - | - | |||
| INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)- | - | - | - | 2870.00 | - | - | |||
| INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)- | 2060.00 | 2178.50 | - | 1267.00 | 2385.00 | 2471.00 | |||
| INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M-H)- | 1928.00 | 4308.50 | 4451.00 | - | - | 18201.33 | |||
| INOSINE (CAS# 58-63-9); (M+CL)- | 110045.40 | 30286.00 | 174678.00 | 135364.00 | 47189.00 | 148031.00 | |||
| INOSINE (CAS# 58-63-9); (M-H)- | 856948.17 | 203804.00 | 266504.50 | 978593.67 | 172494.38 | 203582.43 | |||
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 528087.00 | 112353.75 | 127314.12 | 547374.56 | 174932.67 | 171144.22 | |||
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 715761.00 | 485842.83 | 475488.88 | 870843.71 | 532689.25 | 417628.57 | |||
| ITACONATE (CAS# 97-65-4); (M-H)- | 9745.00 | - | - | - | - | 6380.00 | |||
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- | 14563.00 | 20302.33 | - | 11786.17 | - | 10157.00 | |||
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- | 1777003.00 | 2061709.50 | 2090212.00 | 1712600.89 | 1724543.44 | 1823757.11 | |||
| KYNURENINE (CAS# 343-65-7); (M-H)- | - | - | - | - | 3183.00 | 1792.00 | |||
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | 150245.00 | 220518.67 | 204692.71 | 186169.25 | 153087.60 | 184945.75 | |||
| LACTOSE (CAS# 63-42-3); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031886.20 | 245203.67 | 248354.17 | |||
| LACTOSE (CAS# 63-42-3); (M-H)- | 20468.00 | 1622.00 | 3385.33 | 24452.00 | 2224.00 | 17299.00 | |||
| L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)- | 9305.00 | - | - | 22964.75 | 32605.00 | - | |||
| LANTHIONINE (CAS# 3183-08-2); (M-H)- | 2719.00 | - | - | 3152.50 | - | 3267.00 | |||
| L-ARGININE (CAS# 74-79-3); (M-H)- | 30364.00 | 11050.50 | 8480.67 | 32834.40 | 9689.57 | 9149.33 | |||
| L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- | - | 1217.33 | 1141.00 | - | - | 1240.00 | |||
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 2922.83 | 3298.00 | 2255.29 | 1878.43 | 2626.43 | 2006.86 | |||
| LEUCINE (CAS# 328-39-2); (M-H)- | 715773.75 | 485873.67 | 474954.12 | 778228.50 | 530124.12 | 363388.56 | |||
| LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- | 3004.40 | 6281.20 | 3812.00 | 5439.83 | 5121.33 | 3819.75 | |||
| L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- | 3108.00 | - | 3964.00 | 1963.00 | - | 4325.00 | |||
| L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] | 5737.00 | - | 8556.00 | 2309.00 | 2707.00 | 6380.00 | |||
| L-GULONATE (CAS# 6322-07-2); (M-H)- | 290519.60 | 333959.29 | 320027.17 | 84088.29 | 254582.78 | 263813.40 | |||
| L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] | 11981.00 | 26427.67 | 26355.71 | 6160.00 | 35163.62 | 23405.83 | |||
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 34254.33 | 17790.50 | 14965.75 | 42347.75 | 32488.12 | 30852.14 | |||
| L-HISTIDINOL (CAS# 4836-52-6); (M-H)- | 2214.00 | - | - | - | - | - | |||
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | - | - | 1999.00 | - | 4307.75 | 1032.00 | |||
| LINOLEATE (CAS# 60-33-3); (M-H)- | 762725.12 | 627249.38 | 407317.38 | 476539.33 | 615220.11 | 401349.00 | |||
| LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- | 1115.00 | 1487.50 | - | - | 1311.00 | - | |||
| LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- | 2045.00 | 3505.00 | 2245.40 | - | 3386.00 | 2183.00 | |||
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | - | - | - | 20726.50 | 85934.00 | 32021.00 | |||
| L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- | 70139.33 | 18985.00 | 37643.60 | 62856.60 | 77843.00 | 43055.50 | |||
| L-RHAMNOSE (CAS# 10030-85-0); (M-H)- | - | 3160.00 | - | - | 1321.00 | - | |||
| L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- | 35409.00 | - | 37627.40 | 13608.00 | 40815.00 | - | |||
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | 101478.43 | 118208.12 | 111089.50 | 106112.38 | 91441.00 | 103435.89 | |||
| LUMICHROME (CAS# 1086-80-2); (M-H)- | 9851.00 | - | 1952.00 | 1547.33 | 3227.50 | 1324.00 | |||
| LYSINE (CAS# 56-87-1); (M-H)- | 18172.33 | 8463.83 | 6260.62 | 18547.62 | 9054.11 | 9160.43 | |||
| MALATE (CAS# 97-67-6); (M-H)- | 2050681.75 | 787827.75 | 818128.00 | 1539012.78 | 385805.22 | 811252.12 | |||
| MALATE (CAS# 97-67-6); (M-H)+[-H2O] | 97804.00 | 119463.00 | 130199.80 | 166360.00 | 37331.00 | 113967.60 | |||
| MALEAMATE (CAS# 557-24-4); (M-H)- | - | - | - | 3204.00 | 3833.00 | - | |||
| MALEIC ACID (CAS# 110-16-7); (M-H)- | 285661.75 | 123348.29 | 116754.62 | 188340.78 | 42834.25 | 114835.78 | |||
| MALTOSE (CAS# 69-79-4); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031886.20 | 245203.67 | 248492.17 | |||
| MALTOSE (CAS# 69-79-4); (M+HCOO)- | 3660.00 | 2600.33 | 4096.33 | - | 2881.75 | 3194.50 | |||
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | 1752.00 | 17431.00 | - | - | 2914.67 | 1813.00 | |||
| MANNITOL (CAS# 69-65-8); (M+CL)- | - | 436551.00 | - | - | - | - | |||
| MANNITOL (CAS# 69-65-8); (M-H)- | 29968.00 | 7182.50 | 26017.00 | 2708.00 | - | 4219.00 | |||
| MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- | 51239.50 | - | 24029.00 | 4514.00 | - | 1970.00 | |||
| MELIBIOSE (CAS# 585-99-9); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031886.20 | 245203.67 | 248494.00 | |||
| MELIBIOSE (CAS# 585-99-9); (M+HCOO)- | 3660.00 | 2600.33 | 4096.33 | - | 2881.75 | 3194.50 | |||
| METHIONINE (CAS# 63-68-3); (M-H)- | 118819.86 | 58615.50 | 58032.71 | 120666.00 | 53370.50 | 60081.60 | |||
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- | 1453.00 | - | - | - | 1870.00 | - | |||
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- | 3938.00 | 3981.00 | 4869.00 | - | 13783.00 | 6881.00 | |||
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 549959.88 | 271736.25 | 497580.88 | 456689.89 | 328677.00 | 340090.44 | |||
| MEVALONIC ACID (CAS# 674-26-0); (M-H)- | - | - | 3869.00 | - | 7242.00 | 6858.00 | |||
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 11414.00 | 18688.43 | 11599.43 | 10813.80 | 7566.83 | 10352.57 | |||
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 37400.88 | 39495.00 | 28534.38 | 29642.22 | 37470.11 | 32650.56 | |||
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 6372.00 | 5074.40 | 2757.00 | 1589.33 | 3989.40 | 1815.50 | |||
| N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); (M-H)- | - | - | - | - | 2480.00 | - | |||
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- | 144686.43 | 155077.25 | 286332.00 | 195208.50 | 183556.33 | 97781.75 | |||
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- | 21710.50 | - | 5135.50 | 15977.00 | 1530.00 | 4158.50 | |||
| N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- | 50710.50 | 225427.00 | 367180.33 | 102117.00 | 223901.14 | 218194.33 | |||
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 222700.29 | 137759.14 | 194163.00 | 182343.25 | 282760.38 | 165707.75 | |||
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | 119602.12 | 177411.43 | 186954.50 | 156789.78 | 351947.33 | 185634.50 | |||
| N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- | 144686.43 | 155077.25 | 286332.00 | 195208.50 | 183556.33 | 97076.12 | |||
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | 12943.17 | 14863.60 | 12779.14 | 9901.12 | 29832.44 | 16111.43 | |||
| N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- | 144686.43 | 155077.25 | 286332.00 | 195208.50 | 183556.33 | 97781.75 | |||
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | - | 15056.50 | 4696.50 | - | 36170.50 | - | |||
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 98109.67 | 136461.33 | 101223.88 | 64890.00 | 142605.22 | 86783.50 | |||
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | 32125.00 | 104070.00 | 33166.00 | 25918.14 | 159459.78 | 52960.71 | |||
| N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- | 23998.14 | 18967.17 | 25442.29 | 21275.44 | 17533.62 | 21758.50 | |||
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 15131.62 | 15083.00 | 16162.25 | 15121.11 | 37224.78 | 20349.71 | |||
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 9854.20 | 11232.83 | 4926.00 | 15268.83 | 32759.29 | 15318.71 | |||
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | 34680.33 | 48532.50 | 64116.00 | 37702.17 | 27944.17 | 27577.00 | |||
| NAD (CAS# 53-84-9); (M-H)- | 10466.00 | - | 15699.00 | 4097.00 | 1004.00 | 7274.50 | |||
| N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- | 3966.00 | 32727.50 | 13224.00 | - | 21316.00 | - | |||
| N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- | 9194.00 | - | - | 9705.00 | - | - | |||
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- | 34484.00 | - | - | - | - | - | |||
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- | 33497.00 | 8681.00 | 5316.25 | 5345.67 | 4553.88 | 1774.00 | |||
| N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)- | - | - | - | - | - | 1676.00 | |||
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | - | - | - | - | 2959.50 | - | |||
| N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- | - | - | - | - | 1039.00 | - | |||
| NICOTINATE (CAS# 59-67-6); (M-H)- | 89506.00 | 104253.67 | 88761.29 | 130045.33 | 96342.43 | 69805.00 | |||
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | 121487.50 | 177835.43 | 186541.50 | 156789.78 | 342178.00 | 185625.12 | |||
| N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- | - | - | - | 1032.00 | 7263.00 | - | |||
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 715122.12 | 485161.00 | 475111.12 | 777918.38 | 528573.25 | 362561.67 | |||
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 581311.00 | 628190.50 | 293247.38 | 375833.00 | 641429.56 | 347948.78 | |||
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 1774.00 | - | 7032.00 | 2583.00 | 1463.67 | - | |||
| OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- | - | - | - | - | 1164.00 | 2548.00 | |||
| O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)- | - | 6417.00 | - | 8416.67 | - | 7813.67 | |||
| O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- | - | 6417.00 | - | 8566.67 | - | 7789.67 | |||
| OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- | 92263.50 | 25179.00 | 32577.88 | 72058.50 | 15204.50 | 24424.62 | |||
| OROTATE (CAS# 65-86-1); (M-H)- | 4996.00 | - | - | 41292.00 | 3600.50 | 21825.00 | |||
| O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- | - | - | 2428.00 | - | 4196.50 | - | |||
| OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 65986.00 | 80300.33 | - | 31410.33 | 36984.00 | 52063.50 | |||
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-... | - | 244602.00 | - | - | - | - | |||
| PALATINOSE (CAS# 343336-76-5); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031886.20 | 245427.50 | 248614.67 | |||
| PALATINOSE (CAS# 343336-76-5); (M+HCOO)- | 3660.00 | 2600.33 | 4096.33 | - | 2881.75 | 3194.50 | |||
| PALMITATE (CAS# 57-10-3); (M-H)- | 351725.62 | 298928.25 | 226849.12 | 257697.33 | 295782.78 | 260026.44 | |||
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 107725.25 | 137605.25 | 46391.00 | 50290.00 | 113287.89 | 51372.11 | |||
| PANTOTHENATE (CAS# 79-83-4); (M+CL)- | 51093.20 | 12184.33 | 31440.00 | 31420.40 | 45978.00 | 26780.50 | |||
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 573738.75 | 319083.50 | 459199.50 | 331059.78 | 543619.67 | 473591.22 | |||
| PENTANOATE (CAS# 109-52-4); (M+HCOO)- | 13124.00 | 13793.00 | 19452.33 | 29783.50 | 31108.75 | 17708.67 | |||
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | - | 3452.00 | 5436.00 | 4143.00 | 20775.60 | 11143.00 | |||
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 61377.67 | 84791.60 | 77142.00 | 75811.50 | 247597.00 | 105374.57 | |||
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 1908524.25 | 846507.50 | 1335438.12 | 1953812.89 | 1188468.38 | 1221864.22 | |||
| PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- | 2731.00 | - | 7921.50 | - | 14190.60 | 9153.00 | |||
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 3353.00 | 2348.00 | 3023.00 | 2307.33 | 4797.33 | 2007.00 | |||
| PICOLINIC ACID (CAS# 98-98-6); (M-H)- | 64011.20 | 153951.40 | 85606.50 | 85582.14 | 112435.20 | 45341.25 | |||
| PINITOL (CAS# 10284-63-6); (M+CL)- | 1008.00 | - | - | - | 1870.00 | - | |||
| PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- | 1480.00 | 2613.50 | - | - | 2958.60 | - | |||
| PROPENOATE (CAS# 79-10-7); (M-H)- | - | - | - | 14944.00 | - | - | |||
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- | - | 8242.00 | - | - | 11071.33 | - | |||
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- | 2401.00 | 4091.00 | - | - | - | - | |||
| PTERIN (CAS# 2236-60-4); (M-H)- | 1177.00 | - | - | - | - | - | |||
| PURINE (CAS# 120-73-0); (M-H)- | 21080.50 | - | - | 14757.67 | - | 2158.00 | |||
| PYRUVATE (CAS# 127-17-3); (M-H)- | - | 5863.50 | 3061.00 | - | - | - | |||
| QUINATE (CAS# 77-95-2); (M-H)- | 7692.00 | - | 18280.00 | 5809.00 | - | - | |||
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- | - | - | - | 1858.00 | 6338.00 | - | |||
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | 218111.43 | 590473.57 | 589940.88 | 178892.50 | 503676.78 | 499302.25 | |||
| RAFFINOSE (CAS# 512-69-6); (M+HCOO)- | 46026.33 | 9789.25 | 60209.67 | 12512.75 | 72114.20 | 58971.00 | |||
| RETINOATE (CAS# 302-79-4); (M-H)- | - | 4074.00 | 1270.00 | - | 2311.00 | - | |||
| RIBITOL (CAS# 488-81-3); (M+CL)- | 2733.00 | 5055.00 | - | 10122.00 | - | 6876.00 | |||
| RIBOFLAVIN (CAS# 83-88-5); (M+CL)- | 13390.20 | 14079.20 | 11779.60 | 8869.00 | 8035.60 | 7271.33 | |||
| RIBOFLAVIN (CAS# 83-88-5); (M-H)- | 32646.14 | 51193.80 | 29819.88 | 23472.67 | 20510.29 | 23332.43 | |||
| RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- | 32077.00 | 53268.80 | 30789.62 | 28249.60 | 20965.00 | 27780.83 | |||
| RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- | 14905.50 | 15644.00 | - | - | - | 2697.00 | |||
| RIBOSE (CAS# 50-69-1); (M+CL)- | 8648.00 | 17663.00 | 9689.00 | 11097.50 | 13408.75 | 17175.00 | |||
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 17837.40 | 8333.50 | 44701.33 | 14969.14 | 27098.83 | 29147.80 | |||
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- | - | 19140.00 | 4216.33 | - | 2605.50 | - | |||
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | 3045.50 | 8887.60 | 7449.50 | 7108.00 | 6048.50 | 6192.75 | |||
| SALICYLATE (CAS# 69-72-7); (M-H)- | - | - | 16087.00 | - | 20183.00 | 5511.00 | |||
| SALICYLURIC ACID (CAS# 487-54-7); (M-H)- | - | 85480.00 | - | - | - | - | |||
| S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- | - | 4548.00 | - | - | - | - | |||
| (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- | - | 1107.00 | - | - | - | 1558.00 | |||
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 9485.50 | 15935.38 | 10076.00 | 8623.89 | 14224.33 | 10287.00 | |||
| SERINE (CAS# 56-45-1); (M-H)- | - | - | - | 5904.00 | - | - | |||
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- | 79508.00 | - | - | - | - | 1953.00 | |||
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- | - | - | 3585.00 | - | - | - | |||
| SORBITOL (CAS# 50-70-4); (M+CL)- | - | 436551.00 | - | - | - | - | |||
| SPHINGANINE (CAS# 764-22-7); (M+HCOO)-[-H2O] | - | - | 1209.00 | - | - | - | |||
| STACHYOSE (CAS# 54261-98-2); (M+CL)- | 184786.86 | 201256.83 | 148926.50 | 93088.60 | 163545.22 | 207567.60 | |||
| STACHYOSE (CAS# 54261-98-2); (M-H)- | 27573.00 | 50909.50 | 35735.25 | 27384.67 | 32730.38 | 41786.25 | |||
| STACHYOSE (CAS# 54261-98-2); (M+HCOO)- | 33538.00 | 39491.00 | 14706.00 | 2667.00 | 22702.86 | 16902.33 | |||
| STEARATE (CAS# 57-11-4); (M-H)- | 276638.38 | 243344.00 | 186037.38 | 191176.22 | 257365.22 | 193280.67 | |||
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 15750.00 | 43712.33 | 45048.25 | 19951.57 | 80567.14 | 38088.67 | |||
| SUCCINATE (CAS# 110-15-6); (M-H)- | 549157.62 | 271736.25 | 497893.38 | 457122.22 | 328677.00 | 340157.11 | |||
| SUCROSE (CAS# 57-50-1); (M+CL)- | 1546272.75 | 295254.50 | 534191.50 | 1031705.20 | 245427.50 | 248614.67 | |||
| SUCROSE (CAS# 57-50-1); (M+HCOO)- | 7999.00 | 2600.33 | 3875.33 | - | 2881.75 | 3194.50 | |||
| TAURINE (CAS# 107-35-7); (M-H)- | 103251.00 | 137267.50 | 242813.25 | 67473.57 | 183460.71 | 155064.57 | |||
| TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- | 72039.00 | 16253.00 | 92693.00 | 11949.00 | - | 85228.00 | |||
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | 119293.62 | 177150.29 | 186954.50 | 156789.78 | 351947.33 | 149958.00 | |||
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] | 2605.67 | 4091.00 | - | - | - | - | |||
| THYMIDINE 5^-MONOPHOSPHATE (CAS# 365-07-1); (M-H)- | - | 34053.67 | 51108.75 | 22149.00 | 9740.00 | 49031.80 | |||
| THYMIDINE (CAS# 50-89-5); (M+CL)- | 114239.62 | 260233.29 | 388255.12 | 164467.44 | 312677.78 | 386540.75 | |||
| THYMIDINE (CAS# 50-89-5); (M-H)- | 39843.57 | 96129.29 | 111866.38 | 50546.11 | 123734.78 | 142753.62 | |||
| THYMIDINE (CAS# 50-89-5); (M+HCOO)- | 49334.62 | 129599.86 | 154659.38 | 73817.11 | 167312.22 | 192721.00 | |||
| THYMINE (CAS# 65-71-4); (M-H)- | 1945.00 | 13086.00 | 12007.50 | 5371.33 | 9042.80 | 7182.00 | |||
| THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)- | 14087.00 | - | 2215.00 | 50806.00 | - | - | |||
| THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M-H)- | 159392.60 | 1538.00 | 10958.67 | 103964.40 | - | 23248.00 | |||
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 205467.00 | 42040.00 | 53599.20 | 123208.40 | 53155.80 | 113410.00 | |||
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 581311.00 | 628190.50 | 293247.38 | 375833.00 | 641429.56 | 347948.78 | |||
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- | - | 7719.00 | 2548.00 | 8854.00 | - | - | |||
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | - | 61352.00 | 9205.00 | 53529.00 | 17056.00 | - | |||
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 2598.00 | - | - | - | - | - | |||
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 816256.57 | 612501.50 | 846332.67 | 944722.40 | 747465.38 | 711692.25 | |||
| TYROSINE (CAS# 60-18-4); (M-H)- | 835739.25 | 360988.62 | 520987.75 | 855461.56 | 451037.33 | 449682.44 | |||
| UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- | - | 3123.50 | - | - | - | - | |||
| UDP-GLUCOSE (CAS# 133-89-1); (M-H)- | - | 3123.50 | - | - | - | - | |||
| UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- | - | 14000.00 | - | - | - | - | |||
| URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- | 4996.00 | - | - | 1369.00 | 1191.00 | 21825.00 | |||
| URACIL (CAS# 66-22-8); (M-H)- | - | - | - | 352422.00 | 64119.00 | - | |||
| URATE (CAS# 69-93-2); (M-H)- | 1478926.62 | 544501.38 | 792361.25 | 1878496.89 | 687934.44 | 982627.22 | |||
| URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- | 20328.80 | 11840.17 | 19242.50 | 34293.83 | 6870.00 | 18877.33 | |||
| URIDINE (CAS# 58-96-8); (M+CL)- | 1613442.25 | 369305.75 | 617572.88 | 1586453.78 | 176931.86 | 491452.38 | |||
| URIDINE (CAS# 58-96-8); (M-H)- | 329388.62 | 153655.62 | 161494.38 | 324802.22 | 117505.67 | 144515.78 | |||
| URIDINE (CAS# 58-96-8); (M+HCOO)- | 96371.75 | 32677.60 | 43228.00 | 96208.33 | 37193.00 | 34659.40 | |||
| UROCANATE (CAS# 104-98-3); (M-H)- | 20398.00 | 4020.00 | 7839.00 | 6930.33 | 18373.20 | 13099.00 | |||
| URSODIOL (CAS# 128-13-2); (M-H)- | 214400.00 | 173521.50 | 236440.38 | 240396.78 | 95783.56 | 250785.50 | |||
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | 634610.00 | 523150.57 | 1007138.12 | 173220.67 | 195671.11 | 231433.56 | |||
| VALINE (CAS# 72-18-4); (M-H)- | 59071.17 | 29270.00 | 40037.86 | 53567.17 | 22231.17 | 35492.17 | |||
| XANTHINE (CAS# 69-89-6); (M-H)- | 395048.17 | 647930.00 | 464875.12 | 236428.29 | 298673.89 | 592636.75 | |||
| XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M-H)- | - | - | - | - | 39586.00 | - | |||
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 39789.00 | 7546.00 | 21321.00 | 40974.80 | 22195.50 | 15923.50 | |||
| XANTHURENIC ACID (CAS# 59-00-7); (M-H)- | 31708.00 | 17662.00 | 8122.40 | 20232.00 | 25643.67 | 17737.00 | |||
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | 255469.75 | 470272.40 | 339190.67 | 111924.50 | 295149.57 | 319097.00 | |||
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 740454.75 | 728786.12 | 781908.75 | 719122.00 | 583408.78 | 704021.44 | |||
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 3124773.75 | 3575713.50 | 3470146.88 | 3278550.56 | 2808412.56 | 3237229.67 |
Factors:
| F1 | Genotype:FLOX | Intestinal Segment:Duodenum |
| F2 | Genotype:FLOX | Intestinal Segment:Illeum |
| F3 | Genotype:FLOX | Intestinal Segment:Jejunum |
| F4 | Genotype:- | Intestinal Segment:- |
| F5 | Genotype:Knockout | Intestinal Segment:Duodenum |
| F6 | Genotype:Knockout | Intestinal Segment:Illeum |
| F7 | Genotype:Knockout | Intestinal Segment:Jejunum |
| F8 | Genotype:Pooled flushing | Intestinal Segment:Pooled flushing |
