Data for ST000758
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 |
|---|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | - | 2157.50 | 2883.50 | 4878.33 | 11424.00 | - | - | 4046.25 | ||
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- | 99392.80 | 119084.17 | 145627.67 | 120924.50 | 109290.00 | 113212.67 | 136733.00 | 99868.00 | ||
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | 452172.00 | 502083.67 | 632000.67 | 537521.33 | 487575.20 | 499509.67 | 592392.17 | 470374.00 | ||
| 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- | 128794.50 | 249027.50 | 283919.00 | 306129.00 | 201516.25 | 170183.50 | 346701.67 | 127494.00 | ||
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 21961.40 | 11641.17 | 29591.83 | 19998.50 | 12605.80 | 7413.33 | 25235.50 | 21802.83 | ||
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 744825.60 | 341361.83 | 960367.83 | 679902.33 | 400184.40 | 212041.83 | 827505.67 | 532369.17 | ||
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- | - | - | - | - | - | - | - | 1076.00 | ||
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+HCOO)- | 33349.33 | 52726.80 | 73723.83 | 37663.00 | 19574.75 | 16038.00 | 87136.60 | 11000.33 | ||
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 35737.60 | 22889.17 | 45626.50 | 36902.83 | 26724.40 | 20106.17 | 45986.00 | 32872.83 | ||
| 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- | 4594.60 | 5272.67 | 6772.00 | 7918.33 | 4200.33 | 6405.00 | 9087.80 | 6154.83 | ||
| 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- | 4777.00 | 4134.00 | 4890.25 | 1728.00 | 3458.50 | 1794.50 | 4773.00 | 1154.00 | ||
| 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- | - | 1151.00 | 2341.67 | 1265.00 | 1713.50 | - | 1238.00 | 1495.50 | ||
| 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- | 1068.00 | - | 2193.00 | 1685.00 | 1197.00 | - | 1438.50 | - | ||
| 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- | 10591.50 | 6260.75 | 13441.50 | 12736.80 | 6965.75 | 3798.00 | 11745.00 | 6452.50 | ||
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | - | 202691.00 | 380657.33 | 477430.67 | 465674.25 | 370480.00 | 399693.00 | 555530.33 | ||
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- | 15235.50 | 14947.60 | 18348.33 | 18466.67 | 17009.00 | 17948.40 | 17432.00 | 17033.17 | ||
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- | - | - | - | 1842.00 | - | - | - | - | ||
| 2-ETHYLHEXANOIC ACID (CAS# 0); (M-H)- | 2770.50 | 3039.00 | 3468.00 | 3096.33 | 3174.50 | 3665.00 | 3976.00 | 3205.50 | ||
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 190560.40 | 97016.17 | 238192.50 | 153871.83 | 229829.80 | 146349.50 | 216525.50 | 214926.67 | ||
| 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- | - | - | - | - | - | - | - | 1339.00 | ||
| 2-HYDROXYBUTYRATE (CAS# ); (M-H)- | 23294.60 | 33569.40 | 42409.67 | 44484.33 | 29411.20 | 37937.50 | 56053.00 | 31082.83 | ||
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 32625.33 | 35198.67 | 39648.00 | 39510.33 | 31942.80 | 28449.50 | 37314.33 | 30687.20 | ||
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | - | 2261.50 | 1335.00 | - | 2327.00 | 1097.00 | 8260.00 | - | ||
| 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- | 7903.25 | 8511.50 | 10107.60 | 5208.75 | 8447.00 | 9528.67 | 11997.67 | 8306.50 | ||
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 154919.80 | 115127.40 | 143515.50 | 101450.60 | 86567.25 | 150396.67 | 147601.50 | 112518.00 | ||
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 121855.80 | 86390.67 | 208780.40 | 138318.00 | 170070.00 | 154841.83 | 229651.33 | 212830.83 | ||
| 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- | 11783.60 | 17976.83 | 15367.33 | 12872.00 | 9963.40 | 12779.00 | 15279.83 | 34996.83 | ||
| 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- | 8800.60 | 6979.60 | 7543.00 | 6885.83 | 7780.80 | 11176.67 | 7458.67 | 9148.83 | ||
| 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- | 1789.00 | - | - | - | - | - | - | - | ||
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | 4237.00 | - | - | - | 3990.00 | 4310.80 | 4257.25 | 3509.00 | ||
| 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- | - | - | 1341.00 | - | - | - | - | - | ||
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 32723.33 | 34063.33 | 37783.00 | 38261.50 | 30864.60 | 27713.17 | 36719.67 | 30908.60 | ||
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | 14882.20 | 13813.00 | 20106.17 | 17914.67 | 15032.60 | 7666.50 | 17624.00 | 15347.00 | ||
| 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- | - | 10304.00 | 22253.00 | 19810.50 | 9139.00 | 13554.00 | 16288.00 | 12964.50 | ||
| 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- | - | - | - | 13759.00 | - | - | - | 11877.00 | ||
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | 6975.00 | - | - | - | - | - | - | 2774.00 | ||
| 4-COUMARATE (CAS# 501-98-4); (M-H)- | 13332.00 | 11732.50 | 10809.80 | 15418.00 | 12185.80 | 16441.40 | 18358.00 | 15928.00 | ||
| 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4... | 11580.40 | 10963.20 | 11973.83 | 15087.50 | 8374.20 | 14245.80 | 15451.67 | 10347.17 | ||
| 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- | 11681.60 | 17968.83 | 15236.50 | 16136.17 | 9714.20 | 12736.00 | 15226.50 | 34610.83 | ||
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | 8735.00 | 4943.50 | 6998.80 | 5707.67 | 7642.20 | 8277.50 | 11021.67 | 7786.00 | ||
| 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- | 2726.00 | - | 3086.00 | - | 2522.00 | - | 3799.40 | 1802.00 | ||
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 3729.00 | 61912.50 | 467764.00 | 37516.25 | 42997.00 | 116302.67 | - | 232299.40 | ||
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 3729.00 | 62299.00 | 467788.00 | 37530.50 | 43541.00 | 116240.33 | - | 232257.80 | ||
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 38146.40 | 29907.83 | 31891.17 | 33704.00 | 27664.20 | 29492.83 | 35754.33 | 27380.17 | ||
| 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- | - | - | - | - | - | - | 12091.00 | - | ||
| 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- | 71318.40 | 36275.17 | 88855.50 | 43365.17 | 48943.80 | 48451.33 | 67046.83 | 38171.83 | ||
| 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- | - | - | - | - | - | - | - | 1424.00 | ||
| 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- | 25964.00 | 11403.00 | 36850.67 | 7861.00 | 15791.60 | 19942.50 | 33852.33 | 27157.33 | ||
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | - | - | - | - | - | - | 1966.00 | 1255.00 | ||
| 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- | - | - | 58899.00 | - | 25057.50 | - | - | 57317.00 | ||
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | 9967.67 | 23835.00 | 41881.67 | 17964.33 | 9680.50 | 15394.67 | 18809.00 | 40986.20 | ||
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | 11771.60 | 7698.33 | 7145.00 | 6246.67 | 11357.60 | 14699.17 | 12649.67 | 7739.00 | ||
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- | 9317.50 | 4259.00 | - | - | 5131.00 | 8098.67 | 8343.00 | 4738.33 | ||
| 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- | 3796386.00 | 4418993.83 | 4786509.83 | 5373793.67 | 3164071.00 | 3808585.33 | 4043144.00 | 3675542.17 | ||
| 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- | 44360.00 | 46235.00 | 28691.50 | - | 37756.20 | 32711.00 | 31893.50 | 39085.50 | ||
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | 14882.20 | 13813.00 | 20108.67 | 17914.67 | 15032.60 | 7451.17 | 17624.00 | 15347.00 | ||
| ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- | - | - | 1588.00 | - | - | - | - | - | ||
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 32723.33 | 34063.33 | 37783.00 | 38261.50 | 30864.60 | 27713.17 | 36719.67 | 30908.60 | ||
| ADPGLUCOSE (CAS# ); (M-H)- | 1399.00 | - | 1619.00 | - | 1254.00 | 1307.00 | 1731.00 | 1148.00 | ||
| ALDOSTERONE (CAS# 52-39-1); (M+HCOO)- | 1428.00 | - | - | - | - | - | - | - | ||
| ALLANTOIN (CAS# 97-59-6); (M-H)- | 140536.80 | 135587.50 | 154664.17 | 134318.83 | 114246.80 | 109710.00 | 140073.17 | 120741.17 | ||
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 122357.40 | 73133.00 | 208320.40 | 123874.50 | 172491.20 | 153324.50 | 223579.00 | 208851.50 | ||
| ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- | - | 1835.00 | - | - | - | - | - | - | ||
| ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- | 23294.60 | 40757.67 | 42409.67 | 44484.33 | 29411.20 | 37937.50 | 56053.00 | 31082.83 | ||
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 847443.50 | 800688.33 | 820745.75 | 715399.80 | 759087.67 | 700698.33 | 786087.33 | 393878.50 | ||
| ARABITOL (CAS# 7643-75-6); (M+CL)- | - | 1871.00 | - | - | - | 2561.00 | - | - | ||
| ARABITOL (CAS# 7643-75-6); (M+HCOO)- | - | 1215.67 | 1076.00 | 1502.50 | 1094.00 | - | 1380.00 | - | ||
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 37753.80 | 34663.33 | 50782.83 | 50242.00 | 29874.80 | 29083.83 | 58088.00 | 30462.50 | ||
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 9359861.60 | 8337183.33 | 11273565.83 | 8213720.83 | 9731557.80 | 8392058.83 | 12166666.67 | 8067097.17 | ||
| ASPARTATE (CAS# 56-84-8); (M-H)- | 8052.00 | - | 76506.00 | - | - | - | - | 34904.00 | ||
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 107731.80 | 99183.00 | 130863.33 | 146268.33 | 102461.60 | 85927.17 | 132580.83 | 105542.17 | ||
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | 10044.80 | 9513.67 | 12241.50 | 15822.83 | 9012.60 | 7925.00 | 15088.00 | 10148.67 | ||
| BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- | 2726.00 | - | 2499.00 | - | - | - | 3986.75 | 1700.00 | ||
| BENZOATE (CAS# 65-85-0); (M-H)- | 11681.60 | 17975.33 | 15236.50 | 16136.33 | 10390.60 | 12736.00 | 15207.17 | 34608.67 | ||
| BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)... | 7165.00 | 2960.00 | 6551.67 | 2930.00 | 14320.50 | 3680.50 | 7049.00 | 9094.33 | ||
| BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] | 2948.50 | 4056.00 | 3530.25 | 2658.25 | 4551.67 | 2893.33 | 4104.75 | 4297.00 | ||
| BETA-MALTOSE (CAS# 69-79-4); (M+CL)- | 100397.60 | 99165.67 | 144652.20 | 76166.25 | 114849.40 | 113778.17 | 148701.17 | 110598.17 | ||
| BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- | - | 1111.00 | - | 1911.00 | - | 1387.00 | 1565.00 | 1753.00 | ||
| BIOTIN (CAS# 58-85-5); (M-H)- | 3732.00 | 3511.33 | 1781.00 | 2575.00 | 4829.00 | 1773.00 | 1120.00 | 9837.00 | ||
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)... | 4725.67 | 3844.40 | 3487.00 | 5862.00 | 2921.00 | 3516.00 | 5624.20 | 3550.50 | ||
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)... | - | 10959.67 | 16060.00 | 17864.67 | 4920.00 | 4916.67 | 6687.50 | 5572.67 | ||
| CAPRYLIC ACID (CAS# 124-07-2); (M-H)- | 21241.40 | 20628.50 | 47016.20 | 31766.83 | 22744.50 | 20404.40 | 34440.67 | 27237.40 | ||
| CARNOSINE (CAS# 305-84-0); (M-H)- | - | - | - | - | 1317.00 | - | - | 10476.00 | ||
| CATECHOL (CAS# 120-80-9); (M-H)- | 14294.00 | 30857.00 | 11947.00 | 13411.00 | 15298.00 | - | - | 46657.33 | ||
| CELLOBIOSE (CAS# 528-50-7); (M+CL)- | 100397.60 | 99165.67 | 144652.20 | 76166.25 | 114849.40 | 113778.17 | 148701.17 | 110598.17 | ||
| CHOLATE (CAS# 81-25-4); (2M-H)- | 33777.00 | 47035.00 | 50399.17 | 22530.67 | 7637.67 | 4736.00 | - | - | ||
| CHOLATE (CAS# 81-25-4); (M+CL)- | 47786.25 | 25984.40 | 65217.00 | 43662.00 | - | 5036.67 | 3477.00 | 3361.25 | ||
| CHOLATE (CAS# 81-25-4); (M-H)- | 762378.40 | 371599.17 | 906298.67 | 618216.33 | 347530.67 | 119347.33 | 45937.25 | 64963.17 | ||
| CINNAMIC ACID (CAS# 140-10-3); (M-H)- | - | 3555.00 | - | - | 4053.00 | 3567.00 | - | - | ||
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 277589.80 | 396863.83 | 449693.83 | 705528.00 | 194659.40 | 252586.83 | 396202.00 | 239252.50 | ||
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | 56694.80 | 31875.67 | 59292.33 | 57509.67 | 27798.80 | 24666.00 | 68716.33 | 74851.50 | ||
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 4192101.20 | 4392526.83 | 5102207.17 | 4896525.83 | 3725915.60 | 3677361.83 | 4442779.00 | 3793984.33 | ||
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 452809.20 | 431538.67 | 413307.00 | 460937.67 | 402997.80 | 500516.83 | 420744.50 | 417290.83 | ||
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 721720.20 | 639059.33 | 612794.17 | 717403.00 | 648749.80 | 741325.33 | 660339.33 | 603715.17 | ||
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | 197973.00 | 130790.20 | 168662.20 | 144480.60 | 96520.75 | 170099.50 | 234251.67 | 181338.50 | ||
| CITRATE (CAS# 77-92-9); (M-H)- | 289224.40 | 206611.50 | 465874.67 | 421425.17 | 180986.00 | 422275.67 | 522886.67 | 373136.50 | ||
| CITRULLINE (CAS# 372-75-8); (M-H)- | 79914.00 | 72053.00 | 90674.50 | 63360.00 | 68491.00 | - | 109301.00 | - | ||
| CORTICOSTERONE (CAS# 50-22-6); (M+CL)- | 99070.20 | 118750.50 | 145478.33 | 119520.67 | 108936.60 | 113878.33 | 136224.83 | 99660.50 | ||
| CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- | 449413.80 | 502672.00 | 626319.50 | 535035.33 | 484793.60 | 500141.67 | 587033.17 | 467511.83 | ||
| CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)- | - | - | - | 1588.00 | - | - | - | 1141.00 | ||
| CORTISOL (CAS# 50-23-7); (M+CL)- | - | 2291.00 | - | 3389.00 | 2499.00 | 1766.50 | - | - | ||
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | 3227.75 | 5294.40 | 3751.25 | 6752.80 | 3772.67 | 10086.60 | 3718.33 | 1454.50 | ||
| CORTISONE (CAS# 53-06-5); (M+HCOO)- | - | - | 1084.00 | 2608.00 | - | - | - | - | ||
| CREATINE (CAS# 57-00-1); (M-H)- | 23943.50 | 36508.00 | 36610.00 | 23172.00 | 32124.00 | 34113.00 | - | - | ||
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 107739.80 | 99207.60 | 131096.17 | 145590.17 | 102461.60 | 85932.67 | 132591.50 | 105640.33 | ||
| CYSTATHIONINE (CAS# 56-88-2); (M-H)- | - | - | - | - | 1164.00 | - | - | - | ||
| CYTIDINE (CAS# 65-46-3); (M+CL)- | - | 2248.00 | - | - | 1592.00 | 2707.00 | - | 4514.00 | ||
| CYTIDINE (CAS# 65-46-3); (M-H)- | 122745.00 | 130071.25 | 111067.00 | 123539.00 | 143415.67 | 123394.00 | 117378.00 | - | ||
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | - | - | 159596.00 | - | - | 612663.00 | - | 103505.00 | ||
| DECANOATE (CAS# 334-48-5); (M-H)- | 9049.60 | 9128.50 | 8204.33 | 8985.50 | 7056.00 | 8445.20 | 8408.20 | 9452.33 | ||
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | - | - | 45034.00 | - | - | - | 15190.00 | - | ||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- | 1715.00 | 10408.00 | - | 6833.00 | - | - | - | - | ||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | 1704.00 | 2791.00 | 5239.00 | 1752.50 | - | - | - | - | ||
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | 64563.50 | 96210.67 | 145030.75 | 104318.50 | 128852.00 | 72195.00 | 145923.33 | 22643.00 | ||
| DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- | 16673.00 | 12187.83 | 27954.17 | 12840.00 | 15310.00 | 19849.33 | 23351.67 | 16310.00 | ||
| DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- | 4926.00 | - | 2470.00 | 1576.00 | 1775.00 | - | - | - | ||
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | 1862124.40 | 1280830.17 | 1680284.00 | 1431316.50 | 2020019.20 | 1250202.83 | 2170056.50 | 973075.50 | ||
| DEOXYURIDINE (CAS# 951-78-0); (M-H)- | 296453.80 | 238975.50 | 224233.00 | 214368.83 | 331225.80 | 203178.50 | 307505.50 | 152044.83 | ||
| DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- | 322346.80 | 202214.50 | 313150.33 | 291673.80 | 397685.00 | 194283.67 | 351677.33 | 238207.17 | ||
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- | - | - | - | - | 1235.00 | - | - | - | ||
| D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- | - | 1835.00 | - | - | - | - | - | - | ||
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | 66718.00 | 50365.33 | 77881.00 | 72419.83 | 63410.20 | 77319.00 | 83542.33 | 55146.33 | ||
| DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- | - | - | - | - | - | 1188.00 | - | - | ||
| D-LYXOSE (CAS# 1114-34-7); (M+CL)- | - | - | 1672.00 | - | - | - | - | - | ||
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 84926.25 | 53231.67 | 64647.00 | 44071.17 | 110010.50 | 173409.33 | 194282.40 | 143059.80 | ||
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | - | - | - | 33464.00 | - | 612663.00 | - | - | ||
| D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- | - | - | - | - | 1235.00 | - | - | - | ||
| DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- | 3134923.80 | 2761805.00 | 5613111.17 | 3365020.50 | 2698382.00 | 2263868.17 | 4715585.17 | 2556134.33 | ||
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | 40202.80 | 35062.33 | 51906.00 | 37918.33 | 34798.40 | 40240.33 | 48831.67 | 41599.33 | ||
| D-PSICOSE (CAS# 551-68-8); (M+CL)- | 17640000.00 | 15950000.00 | 18383333.33 | 15200000.00 | 17280000.00 | 16300000.00 | 18616666.67 | 16216666.67 | ||
| D-TAGATOSE (CAS# 87-81-0); (M+CL)- | 17640000.00 | 15950000.00 | 18383333.33 | 15200000.00 | 17280000.00 | 16316666.67 | 18616666.67 | 16216666.67 | ||
| DUMP (CAS# 964-26-1); (M-H)- | 2382.00 | 1475.00 | 2692.00 | - | 2167.50 | 2712.00 | 2237.00 | - | ||
| EDTA (CAS# 60-00-4); (M-H)- | 2529.50 | - | 9954.25 | 4672.00 | - | 1235.00 | 2915.50 | 3715.67 | ||
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 4192097.60 | 4393212.33 | 5099102.33 | 4898857.67 | 3725921.40 | 3677361.83 | 4442590.83 | 3799828.17 | ||
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 1121245.20 | 936327.50 | 1240234.00 | 985178.67 | 859671.20 | 1006536.50 | 1226899.17 | 861620.50 | ||
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 8260494.00 | 6869938.17 | 8504771.83 | 7431969.33 | 6552216.60 | 7512550.17 | 8549288.33 | 6629496.83 | ||
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 19069.60 | 21633.00 | 28940.67 | 48930.17 | 15447.20 | 16802.17 | 31250.83 | 17056.00 | ||
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 33435.20 | 33541.83 | 33462.50 | 31334.50 | 19411.60 | 40284.17 | 27767.50 | 34173.17 | ||
| FERULATE (CAS# 1135-24-6); (M-H)- | - | - | - | - | 10312.00 | - | 9172.00 | - | ||
| FRUCTOSE (CAS# 57-48-7); (M+CL)- | 17640000.00 | 15950000.00 | 18383333.33 | 15200000.00 | 17280000.00 | 16316666.67 | 18616666.67 | 16216666.67 | ||
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | 34214.00 | 24719.00 | 32146.33 | 23687.17 | 22022.25 | 32396.33 | 33326.80 | 25882.00 | ||
| FUMARATE (CAS# 110-17-8); (M-H)- | 17100.00 | - | - | - | - | 12276.00 | - | - | ||
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 9482.33 | 10614.40 | 8808.33 | 10400.50 | 9924.33 | 10455.67 | 11516.33 | 15918.00 | ||
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | 66718.00 | 50365.33 | 77887.00 | 72419.83 | 63410.20 | 78795.17 | 83816.83 | 55218.67 | ||
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 565469.33 | 801080.33 | 820745.75 | 715261.40 | 759087.67 | 701025.00 | 784988.00 | 392519.00 | ||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 684580.20 | 474226.50 | 808420.67 | 561206.50 | 467124.40 | 582750.00 | 712036.67 | 430405.00 | ||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 229091.80 | 202296.00 | 271104.33 | 205477.67 | 184451.80 | 216458.50 | 248303.67 | 205480.67 | ||
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 2870396.20 | 2428724.00 | 2978110.17 | 2601973.00 | 2341105.60 | 2637267.17 | 2961704.33 | 2368520.50 | ||
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 196159.80 | 80803.33 | 279917.33 | 227355.33 | 149946.50 | 257474.67 | 389474.50 | 310353.33 | ||
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | - | - | 159596.00 | - | - | 612663.00 | - | 103505.00 | ||
| GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- | - | 1835.00 | - | - | - | - | - | - | ||
| GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] | - | 98780.50 | - | 92612.00 | 113664.00 | 163530.00 | 183348.00 | 113879.00 | ||
| GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] | - | - | - | 1359.00 | - | - | 1565.00 | - | ||
| GLUCOSE (CAS# 50-99-7); (M+CL)- | 17640000.00 | 15950000.00 | 18383333.33 | 15200000.00 | 17280000.00 | 16316666.67 | 18616666.67 | 16216666.67 | ||
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 9482.33 | 10614.40 | 8808.33 | 10400.50 | 9924.33 | 10455.67 | 11516.33 | 15918.00 | ||
| GLUTAMATE (CAS# 56-86-0); (M-H)- | 554577.75 | 408929.17 | 429808.00 | 393521.17 | 331270.80 | 472045.83 | 462420.83 | 299404.17 | ||
| GLUTAMINE (CAS# 56-85-9); (M-H)- | 134590.50 | 129308.00 | 199968.00 | 176998.60 | 114220.50 | 110072.50 | 133915.67 | 159313.50 | ||
| GLUTARATE (CAS# 110-94-1); (M-H)- | 66718.00 | 50365.33 | 77887.00 | 72419.83 | 63410.20 | 78795.17 | 83816.83 | 55218.67 | ||
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 139805.25 | 62238.00 | 235754.75 | 145423.80 | 210562.00 | 184133.00 | 229651.33 | 229068.00 | ||
| GLYCERATE (CAS# 473-81-4); (M-H)- | 18295.00 | 27978.00 | 14708.00 | 20191.67 | 13554.00 | 19224.00 | 14388.50 | 21748.00 | ||
| GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- | 56940.50 | 86724.50 | 52408.25 | 59430.50 | 38361.75 | 69470.60 | 29154.50 | 21747.25 | ||
| GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- | - | - | 6131.00 | - | - | - | - | - | ||
| GLYCOCHOLATE (CAS# 475-31-0); (M-H)- | 82058.60 | 65825.50 | 191843.67 | 83294.67 | 52189.00 | 58493.33 | 15154.80 | 83847.17 | ||
| GUANINE (CAS# 73-40-5); (M-H)- | - | - | 1135.00 | 1067.00 | - | 2065.00 | - | - | ||
| GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- | 1399.00 | - | 1639.50 | - | - | 1307.00 | 1428.50 | - | ||
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- | - | - | 1099.00 | - | - | - | - | - | ||
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 368981.60 | 340620.33 | 357712.50 | 408717.67 | 266633.00 | 263029.50 | 381360.00 | 246059.67 | ||
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | 14759.00 | 14880.50 | 16116.33 | 35344.17 | 17212.80 | 14611.50 | 27673.83 | 17199.83 | ||
| HIPPURATE (CAS# 495-69-2); (M-H)- | 1013458.20 | 718672.00 | 1217682.67 | 619322.00 | 1253048.00 | 1614189.67 | 1862052.67 | 1354138.00 | ||
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 557243.00 | 740161.83 | 452131.00 | 479451.50 | 594741.00 | 662201.00 | 532082.50 | 654235.83 | ||
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 21351.00 | - | 26665.00 | 28183.00 | - | 29471.00 | 20094.00 | 36320.67 | ||
| IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- | 1410.00 | - | - | - | - | 1330.00 | - | 1025.00 | ||
| INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- | 13774.50 | 11007.20 | 8546.00 | 10099.00 | 9448.67 | 7605.40 | 9859.25 | 10944.50 | ||
| INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)- | - | - | 1418.00 | - | - | - | - | - | ||
| INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M-H)- | 3472.00 | 4014.20 | 4521.00 | 4837.40 | 3636.00 | 3319.33 | 4678.00 | - | ||
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 80255.60 | 60354.17 | 105301.67 | 93070.17 | 64255.20 | 141147.83 | 157646.00 | 210190.67 | ||
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 191043.80 | 191537.40 | 451506.33 | 211611.40 | 221271.50 | 182330.20 | 357951.83 | 287675.33 | ||
| ITACONATE (CAS# 97-65-4); (M-H)- | - | 2261.50 | 1330.00 | - | - | - | - | - | ||
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- | 8356.20 | 8567.67 | 10603.60 | 7154.00 | 14378.00 | 14694.00 | 10997.33 | 10513.20 | ||
| KYNURENINE (CAS# 343-65-7); (M-H)- | - | - | - | - | - | - | - | 10482.00 | ||
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | 226821.80 | 195150.33 | 222622.83 | 212250.60 | 189132.20 | 223177.17 | 231933.50 | 179579.00 | ||
| LACTOSE (CAS# 63-42-3); (M+CL)- | 100397.60 | 99165.67 | 145536.40 | 76166.25 | 114849.40 | 113995.33 | 148707.67 | 110598.17 | ||
| LACTOSE (CAS# 63-42-3); (M-H)- | 1655.00 | 1781.00 | 1916.67 | 1492.00 | - | 2789.50 | 2764.33 | 3408.50 | ||
| L-ARGININE (CAS# 74-79-3); (M-H)- | 5297.00 | 3324.50 | - | 7667.80 | 3595.67 | 5153.75 | 4039.00 | 21857.17 | ||
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 12217.80 | 15179.67 | 10581.00 | 12487.83 | 11684.60 | 14682.67 | 10529.50 | 13647.33 | ||
| LEUCINE (CAS# 328-39-2); (M-H)- | 187233.60 | 192592.00 | 451621.83 | 178934.83 | 148344.50 | 182201.60 | 358660.83 | 287704.67 | ||
| LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- | 55120.00 | 36821.83 | 125718.17 | 105544.50 | 44509.20 | 36195.83 | 106117.00 | 54903.17 | ||
| L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] | 1851.00 | - | - | - | - | 2951.00 | - | - | ||
| L-GULONATE (CAS# 6322-07-2); (M-H)- | - | - | - | 36695.00 | - | 612663.00 | - | - | ||
| L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] | 12673.67 | 8223.33 | 15938.00 | 12547.67 | 7973.50 | 12297.80 | 12263.40 | 12519.60 | ||
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 75928.60 | 57107.67 | 79757.00 | 55525.83 | 60564.20 | 73255.17 | 45165.17 | 80857.67 | ||
| L-HISTIDINOL (CAS# 4836-52-6); (M-H)- | 2069.00 | 3568.50 | 1807.50 | 2321.50 | 1538.00 | 3225.00 | - | 2519.00 | ||
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | 79345.00 | 84725.50 | 65879.17 | 112017.17 | 71886.80 | 69953.00 | 87500.00 | 56008.00 | ||
| LINOLEATE (CAS# 60-33-3); (M-H)- | 2545878.20 | 3009321.67 | 2483593.67 | 2944068.83 | 2712855.20 | 3168881.17 | 2810400.00 | 2997377.00 | ||
| LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- | 11021.00 | - | 23288.00 | 11625.67 | - | - | - | - | ||
| LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- | 1982.00 | - | - | - | - | 1510.00 | 1203.00 | - | ||
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | 40202.80 | 35062.33 | 51256.83 | 37918.33 | 34798.40 | 40240.33 | 48831.67 | 41599.33 | ||
| L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- | - | 195779.50 | 382292.00 | 478680.33 | 464258.25 | 370480.00 | 400986.00 | 556586.00 | ||
| L-RHAMNOSE (CAS# 10030-85-0); (M-H)- | - | - | - | - | - | 2724.00 | - | 4286.00 | ||
| L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- | 15235.50 | 15284.60 | 18638.33 | 18466.67 | 17009.00 | 17948.40 | 18123.67 | 17033.17 | ||
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | 144673.40 | 114577.33 | 144063.60 | 131119.50 | 118972.60 | 134840.50 | 150066.83 | 102277.80 | ||
| LYSINE (CAS# 56-87-1); (M-H)- | 20949.00 | 11233.00 | 22701.83 | 9355.17 | 10807.00 | 9594.17 | 11340.17 | 18202.60 | ||
| MALATE (CAS# 97-67-6); (M-H)- | 260884.20 | 390868.50 | 322513.50 | 490053.17 | 407953.20 | 564846.67 | 361551.50 | 217828.67 | ||
| MALEIC ACID (CAS# 110-16-7); (M-H)- | - | 26898.00 | - | - | 68961.00 | 48444.33 | 50537.00 | 32414.33 | ||
| MALTOSE (CAS# 69-79-4); (M+CL)- | 100397.60 | 99165.67 | 145536.40 | 76166.25 | 114849.40 | 113995.33 | 148707.67 | 110598.17 | ||
| MALTOSE (CAS# 69-79-4); (M+HCOO)- | - | 1111.00 | - | 1911.00 | - | 1387.00 | 1565.00 | 1753.00 | ||
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | 10131.00 | 7924.50 | 17379.20 | 23372.50 | 8963.20 | 9367.83 | 9845.00 | 10567.00 | ||
| MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- | - | 1835.00 | - | - | - | - | - | - | ||
| MELIBIOSE (CAS# 585-99-9); (M+CL)- | 100397.60 | 99165.67 | 145536.40 | 76166.25 | 114849.40 | 113995.33 | 148701.17 | 110598.17 | ||
| MELIBIOSE (CAS# 585-99-9); (M+HCOO)- | - | 1111.00 | - | 1911.00 | - | 1387.00 | 1565.00 | 1753.00 | ||
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- | 48820.60 | 50856.83 | 74863.25 | 38002.33 | 42058.60 | 45003.67 | 60269.67 | 38898.33 | ||
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- | 27449.50 | 20114.50 | 29162.80 | 24661.83 | 14933.00 | 16641.00 | 26155.33 | 20152.33 | ||
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 114058.80 | 147294.33 | 259668.20 | 178688.33 | 132917.60 | 64112.33 | 152418.17 | 98171.83 | ||
| MEVALONIC ACID (CAS# 674-26-0); (M-H)- | - | - | - | 12162.00 | - | - | - | - | ||
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 32723.00 | 34063.33 | 37783.00 | 38683.50 | 31348.20 | 27749.50 | 36711.67 | 30693.00 | ||
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 303250.20 | 311375.50 | 273811.00 | 337063.00 | 312071.20 | 326011.00 | 330228.83 | 347277.67 | ||
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 16406.00 | 26282.17 | 15765.33 | 13761.67 | 15890.00 | 19470.00 | 12519.50 | 13697.83 | ||
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- | 335266.20 | 296718.17 | 438182.67 | 387758.33 | 292782.20 | 304531.33 | 426669.33 | 331438.00 | ||
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- | - | 7161.67 | 13530.50 | 5869.67 | 7318.50 | 6698.00 | 6816.00 | 11665.00 | ||
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 9310.50 | 20830.00 | 56827.00 | - | 17597.67 | 39313.67 | 29658.00 | 31219.33 | ||
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | 345612.50 | 137391.50 | 293086.00 | 175882.50 | 313003.80 | 472552.67 | 508276.50 | 344070.83 | ||
| N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- | 335266.20 | 296648.33 | 437814.50 | 385844.50 | 291716.40 | 304122.00 | 426043.33 | 331438.00 | ||
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | 133414.00 | 128769.33 | 224388.00 | 129015.67 | 142939.60 | 176917.33 | 378403.00 | 184574.17 | ||
| N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- | 335266.20 | 296973.00 | 438182.67 | 387758.33 | 292782.20 | 304531.33 | 426669.33 | 331438.00 | ||
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | 40098.50 | 30824.33 | 50459.33 | 37611.00 | 35829.50 | 28434.20 | 39367.40 | 29129.83 | ||
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 93813.00 | 75409.67 | 91795.67 | 94590.67 | 82853.80 | 88340.00 | 101902.00 | 85959.40 | ||
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | 11994.00 | - | 19122.67 | 12197.00 | - | 18675.50 | - | 18355.00 | ||
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 52369.20 | 36966.00 | 62651.67 | 38877.67 | 44791.20 | 46043.00 | 88660.00 | 42687.17 | ||
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 317564.40 | 263693.50 | 489633.33 | 277034.83 | 288262.40 | 374687.33 | 438861.17 | 405869.17 | ||
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | 27866.60 | 25147.50 | 34999.33 | 28732.67 | 26231.00 | 23505.83 | 29384.00 | 32460.67 | ||
| N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- | - | - | - | - | - | - | - | 1592.00 | ||
| NAPROXEN (CAS# 22204-53-1); (M-H)- | 11514.50 | 6408.33 | 6498.00 | 6217.50 | 8601.00 | 12200.00 | 14493.67 | 12412.00 | ||
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- | 5952.00 | - | 67580.00 | 1406.00 | 1012.00 | - | - | 27616.00 | ||
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | 31496.60 | 50479.67 | 38044.50 | 121599.67 | 29966.20 | 34586.50 | 62483.50 | 30177.67 | ||
| NICOTINATE (CAS# 59-67-6); (M-H)- | - | - | - | - | - | 2691.00 | - | 1872.00 | ||
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | 554566.00 | 408929.17 | 429800.00 | 393525.33 | 331270.80 | 472045.83 | 462416.33 | 299404.17 | ||
| N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- | 2901.50 | - | 2349.67 | 2964.25 | - | - | 2286.33 | - | ||
| NONANOATE (CAS# 112-05-0); (M-H)- | 2051.00 | 1769.00 | 1858.50 | - | - | - | 1747.00 | 1380.00 | ||
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 213105.60 | 192592.00 | 451536.33 | 187909.33 | 147047.80 | 198584.00 | 356927.67 | 285114.17 | ||
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 4189237.00 | 4396315.83 | 5104154.00 | 4896608.67 | 3731841.00 | 3679222.00 | 4446972.33 | 3800324.50 | ||
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 3225.50 | 2893.00 | 8168.25 | 2070.67 | 3887.50 | 2605.00 | 2317.67 | 2411.25 | ||
| O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ | - | - | 1200.00 | - | - | - | - | - | ||
| O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- | - | - | - | - | - | - | - | 3341.00 | ||
| OROTATE (CAS# 65-86-1); (M-H)- | - | 13226.00 | - | - | - | - | - | 8155.00 | ||
| OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] | 273868.00 | 373379.50 | 240256.50 | 301150.20 | 335611.33 | 221631.50 | 287563.00 | 324826.25 | ||
| PALATINOSE (CAS# 343336-76-5); (M+CL)- | 100397.60 | 99165.67 | 144652.20 | 76166.25 | 114849.40 | 113778.17 | 148701.17 | 110598.17 | ||
| PALATINOSE (CAS# 343336-76-5); (M+HCOO)- | - | 1111.00 | - | 1911.00 | - | 1387.00 | 1565.00 | 1753.00 | ||
| PALMITATE (CAS# 57-10-3); (M-H)- | 2071245.80 | 2359087.17 | 1979333.67 | 2120026.83 | 1924222.60 | 2185430.67 | 1949343.17 | 2053404.17 | ||
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 839507.60 | 911778.33 | 1640371.00 | 1351566.33 | 689929.20 | 675776.83 | 1355393.83 | 902290.83 | ||
| PANTOTHENATE (CAS# 79-83-4); (M+CL)- | 14394.25 | 12123.75 | 26802.50 | 11642.67 | 10208.50 | 12951.50 | 13803.33 | 12954.00 | ||
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 261510.00 | 226221.83 | 280958.50 | 177703.17 | 198232.40 | 225203.67 | 233647.33 | 183122.67 | ||
| PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] | - | - | - | - | - | - | - | 16896.00 | ||
| PENTANOATE (CAS# 109-52-4); (M+HCOO)- | - | 6267.00 | 28471.75 | 21847.00 | 7583.00 | - | 32535.00 | - | ||
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | - | 1257.00 | - | 1234.00 | - | - | 1288.50 | - | ||
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 154919.80 | 115127.40 | 143515.50 | 101450.60 | 86567.25 | 150396.67 | 147601.50 | 112518.00 | ||
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 857065.80 | 676373.00 | 1270961.00 | 814767.83 | 710258.40 | 857405.17 | 1065815.50 | 941509.50 | ||
| PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- | 1922.00 | 2139.00 | 1729.00 | - | 1223.00 | 3084.00 | 5859.67 | 3653.50 | ||
| PHTHALATE (CAS# 88-99-3); (M-H)- | 1812.00 | 14469.00 | 1145.00 | 13783.00 | 1551.00 | 1756.50 | 1337.00 | 1613.00 | ||
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 25517.33 | 15584.25 | 14140.60 | 14418.67 | 18890.20 | 33571.50 | 43627.75 | 24162.20 | ||
| PICOLINIC ACID (CAS# 98-98-6); (M-H)- | - | - | - | - | - | 2691.00 | - | 1872.00 | ||
| PINITOL (CAS# 10284-63-6); (M+CL)- | 48820.60 | 50856.83 | 74863.25 | 38002.33 | 42058.60 | 45003.67 | 60269.67 | 38898.33 | ||
| PROPYNOATE (CAS# 471-25-0); (M-H)- | - | 120851.50 | 70499.67 | 85211.67 | 148925.00 | 69154.00 | 82019.00 | 67437.00 | ||
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- | 7876.00 | 5374.00 | 17092.75 | 14950.67 | 3638.00 | 16804.67 | 8870.67 | 8946.50 | ||
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- | 12421.20 | 14959.50 | 31937.00 | 16946.50 | 16700.20 | 17733.67 | 25925.00 | 23506.00 | ||
| PURINE (CAS# 120-73-0); (M-H)- | 118142.50 | 106281.17 | 127136.17 | 126125.17 | 67635.20 | 129331.60 | 178885.83 | 123254.17 | ||
| PYRUVATE (CAS# 127-17-3); (M-H)- | - | - | 1932.50 | - | - | - | - | - | ||
| QUINATE (CAS# 77-95-2); (M-H)- | - | - | - | - | - | - | 1919.00 | - | ||
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- | 1868.50 | 1746.00 | 6377.00 | 3318.33 | 1069.00 | - | 3275.67 | 5564.50 | ||
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- | - | 1266.00 | 5522.00 | 10341.00 | 5324.00 | 10613.00 | - | 4988.00 | ||
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | 1152.00 | 2473.00 | - | - | 1518.00 | 2395.00 | 1788.33 | 1685.75 | ||
| RAFFINOSE (CAS# 512-69-6); (M+HCOO)- | - | - | - | 1161.00 | 1513.50 | 1631.00 | 1293.50 | 1035.00 | ||
| RETINOATE (CAS# 302-79-4); (M-H)- | - | 2541.67 | 3357.00 | 2650.25 | 3010.33 | 2714.67 | 4295.50 | 2636.20 | ||
| RIBITOL (CAS# 488-81-3); (M+CL)- | - | 1871.00 | - | - | - | 2561.00 | - | - | ||
| RIBOFLAVIN (CAS# 83-88-5); (M-H)- | 1685.50 | - | 1763.00 | 1212.50 | - | - | 1305.00 | 1288.00 | ||
| RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- | 1408.50 | - | 1629.00 | - | 1125.00 | - | 1328.00 | 1545.00 | ||
| RIBOSE (CAS# 50-69-1); (M+CL)- | - | - | 1672.00 | - | - | - | - | - | ||
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 10440.00 | 122326.67 | 510342.00 | 99303.80 | 95223.00 | 129561.00 | 15065.67 | 164030.50 | ||
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | 1497.00 | 3309.00 | 13811.00 | 3949.33 | 5293.00 | 4121.50 | 12438.00 | 8884.25 | ||
| SALICYLATE (CAS# 69-72-7); (M-H)- | 529563.40 | 283063.50 | 237453.83 | 205235.83 | 629506.60 | 1103628.00 | 870433.17 | 800398.50 | ||
| SALICYLURIC ACID (CAS# 487-54-7); (M-H)- | - | - | 5604.50 | - | 6833.00 | - | 6638.00 | - | ||
| (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- | - | 2309.00 | 9226.50 | 15953.00 | 3571.00 | - | - | - | ||
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 13660.40 | 14325.83 | 16057.50 | 14955.83 | 13302.20 | 11640.33 | 14288.00 | 14713.33 | ||
| SERINE (CAS# 56-45-1); (M-H)- | 13898.25 | 8053.00 | 16497.40 | 10627.80 | 8275.50 | 11490.40 | 13080.60 | 13479.00 | ||
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- | 241069.25 | 361822.17 | 296685.00 | 316721.83 | 365167.20 | 339749.17 | 335648.33 | 249123.83 | ||
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- | 14459.60 | 22960.50 | 15963.00 | 20044.33 | 26473.20 | 17475.33 | 18236.17 | 26179.00 | ||
| STACHYOSE (CAS# 54261-98-2); (M+CL)- | 2356.00 | 3173.00 | 3619.25 | 2551.50 | 3634.60 | 3080.20 | 4047.33 | 3867.00 | ||
| STEARATE (CAS# 57-11-4); (M-H)- | 3421812.00 | 3585667.00 | 3345894.17 | 3559185.67 | 3052853.60 | 3619388.67 | 3737354.17 | 2980502.17 | ||
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 51153.75 | 51510.33 | 64550.40 | 48645.80 | 42650.20 | 34064.67 | 42041.33 | 45417.50 | ||
| SUCCINATE (CAS# 110-15-6); (M-H)- | 180682.00 | 163426.00 | 235589.17 | 178688.33 | 169974.20 | 154464.33 | 229763.67 | 159932.50 | ||
| SUCROSE (CAS# 57-50-1); (M+CL)- | 100397.60 | 99165.67 | 144652.20 | 76166.25 | 114849.40 | 113778.17 | 148701.17 | 110598.17 | ||
| SUCROSE (CAS# 57-50-1); (M+HCOO)- | - | 1111.00 | - | 1911.00 | - | 1387.00 | 1565.00 | 1753.00 | ||
| TAURINE (CAS# 107-35-7); (M-H)- | 156988.00 | 156043.33 | 252832.00 | 171011.40 | 140276.75 | 139776.75 | 252666.50 | 154576.40 | ||
| TAUROLITHOCHOLATE (CAS# 516-90-5); (2M-H)- | 2194.50 | 1848.00 | - | - | 3919.00 | 5162.00 | 2369.50 | - | ||
| TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- | 5020.00 | - | - | - | - | - | - | - | ||
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | 345612.50 | 137391.50 | 293086.00 | 117408.00 | 313003.80 | 472552.67 | 508276.50 | 344070.83 | ||
| THROMBOXANE B2 (CAS# 54397-85-2); (M+CL)- | 14784.00 | 4424.00 | 9793.00 | - | 14485.00 | 8752.00 | 8857.00 | - | ||
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- | 181004.60 | 171730.33 | 139531.67 | 155023.83 | 148195.40 | 138325.67 | 198953.50 | 153784.00 | ||
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] | 17360.20 | 11700.17 | 31802.17 | 16761.17 | 17676.40 | 18588.00 | 25929.00 | 23506.00 | ||
| THYMIDINE (CAS# 50-89-5); (M+CL)- | 119509.80 | 84573.67 | 132842.50 | 148385.67 | 115105.80 | 118234.50 | 114621.17 | 162949.00 | ||
| THYMIDINE (CAS# 50-89-5); (M-H)- | 56120.20 | 46456.33 | 56359.17 | 52829.17 | 45659.60 | 47836.83 | 51826.50 | 38281.00 | ||
| THYMIDINE (CAS# 50-89-5); (M+HCOO)- | 85513.40 | 68990.67 | 83135.17 | 82438.50 | 71831.00 | 71520.67 | 78378.17 | 59834.33 | ||
| THYMINE (CAS# 65-71-4); (M-H)- | - | - | - | - | - | - | 1738.00 | - | ||
| THYROXINE (CAS# 51-48-9); (M-H)- | 2081.50 | 2386.67 | 2324.33 | 2367.75 | 2045.00 | 1634.00 | 2715.00 | 2431.50 | ||
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 69924.00 | 31875.67 | 69892.83 | 59471.50 | 34161.80 | 57315.17 | 76284.17 | 88112.67 | ||
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 4192860.40 | 4396315.83 | 5104154.00 | 4896608.67 | 3731841.00 | 3679222.00 | 4446972.33 | 3800321.50 | ||
| TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- | 1766.00 | - | - | 1375.00 | 1859.50 | 1765.00 | 1939.40 | 2965.00 | ||
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- | 28399.33 | 15494.00 | 13708.60 | 9557.00 | 19426.00 | 11292.25 | 10623.80 | 14039.00 | ||
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | 61065.60 | 62436.17 | 35466.00 | 40570.00 | 39419.25 | 60645.67 | 50722.67 | 52362.00 | ||
| TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- | 8878.80 | 6355.00 | 11326.67 | 14305.00 | 8450.60 | 8212.83 | 15055.83 | 10283.17 | ||
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 13762.40 | 14235.50 | 10894.00 | 15299.50 | 12342.20 | 14093.83 | 14150.67 | 13469.33 | ||
| TRYPTOPHAN (CAS# 73-22-3); (2M-H)- | 188969.00 | 136248.00 | 157551.00 | 147157.33 | 158354.00 | 151448.50 | 175778.40 | 117076.67 | ||
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 2231920.20 | 1920447.17 | 2557248.67 | 2226908.67 | 1960444.80 | 2470157.17 | 2874940.17 | 2039817.17 | ||
| TYROSINE (CAS# 60-18-4); (M-H)- | 232530.50 | 151311.40 | 329094.50 | 172626.33 | 160425.80 | 192610.00 | 251787.17 | 263842.67 | ||
| URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- | - | 13226.00 | 4815.00 | - | - | - | - | 5682.50 | ||
| URACIL (CAS# 66-22-8); (M-H)- | 10518.00 | 9444.17 | 11493.17 | 9372.67 | 9901.33 | 9425.00 | 10862.75 | 8783.75 | ||
| URATE (CAS# 69-93-2); (M-H)- | 1129843.80 | 542742.67 | 1310487.17 | 1018935.00 | 988375.60 | 958579.83 | 1259984.17 | 1022873.40 | ||
| URIDINE (CAS# 58-96-8); (M+CL)- | 287293.00 | 141945.33 | 534918.50 | 225992.60 | 165602.40 | 192137.00 | 340222.33 | 300535.33 | ||
| URIDINE (CAS# 58-96-8); (M-H)- | 96154.60 | 78597.25 | 122965.20 | 105968.17 | 98499.60 | 77912.40 | 123823.17 | 107585.17 | ||
| URIDINE (CAS# 58-96-8); (M+HCOO)- | 20368.00 | - | - | 27146.00 | 32601.00 | 24413.00 | 25661.00 | 34454.00 | ||
| UROCANATE (CAS# 104-98-3); (M-H)- | 39321.20 | 45176.33 | 110214.33 | 22127.50 | 30005.40 | 35409.33 | 113188.00 | 25152.50 | ||
| URSODIOL (CAS# 128-13-2); (M-H)- | 103917.00 | 81284.33 | 145030.75 | 104318.50 | 128852.00 | 72195.00 | 119317.50 | - | ||
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | 60800.20 | 97259.50 | 47021.33 | 103781.83 | 49149.00 | 39721.60 | 12309.00 | 25598.67 | ||
| VALINE (CAS# 72-18-4); (M-H)- | 18843.50 | 11403.00 | 34823.67 | 7861.00 | 13482.40 | 14869.67 | 33936.17 | 25560.83 | ||
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 52121.75 | 53202.00 | 53456.20 | 63964.00 | 22749.00 | 41378.75 | 60473.00 | 47231.00 | ||
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | - | - | 114816.00 | - | - | 612663.00 | - | 105343.00 | ||
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 452809.20 | 431538.67 | 413307.00 | 460937.67 | 402997.80 | 500516.83 | 420744.50 | 417290.83 | ||
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 721720.20 | 639059.33 | 612997.67 | 717403.00 | 649568.20 | 741857.00 | 661017.50 | 603715.17 |
Factors:
| F1 | Feeding:Fast | Group:HCR-AL |
| F2 | Feeding:Fast | Group:HCR-CR |
| F3 | Feeding:Fast | Group:LCR-AL |
| F4 | Feeding:Fast | Group:LCR-CR |
| F5 | Feeding:Fed | Group:HCR-AL |
| F6 | Feeding:Fed | Group:HCR-CR |
| F7 | Feeding:Fed | Group:LCR-AL |
| F8 | Feeding:Fed | Group:LCR-CR |
| F9 | Feeding:Pooled plasma | Group:Pooled plasma |
