Metabolite_name RefMet_name GC-Pre-TBI-1 GC-Pre-TBI-10 GC-Pre-TBI-11 GC-Pre-TBI-12 GC-Pre-TBI-13 GC-Pre-TBI-14 GC-Pre-TBI-15 GC-Pre-TBI-16 GC-Pre-TBI-17 GC-Pre-TBI-18 GC-Pre-TBI-19 GC-Pre-TBI-2 GC-Pre-TBI-20 GC-Pre-TBI-21 GC-Pre-TBI-22 GC-Pre-TBI-23 GC-Pre-TBI-24 GC-Pre-TBI-25 GC-Pre-TBI-26 GC-Pre-TBI-27 GC-Pre-TBI-28 GC-Pre-TBI-29 GC-Pre-TBI-30 GC-Pre-TBI-31 GC-Pre-TBI-32 GC-Pre-TBI-33 GC-Pre-TBI-34 GC-Pre-TBI-35 GC-Pre-TBI-36 GC-Pre-TBI-37 GC-Pre-TBI-38 GC-Pre-TBI-5 GC-Pre-TBI-6 GC-Pre-TBI-7 GC-Pre-TBI-8 GC-Pre-TBI-9 GC-TBI-1 GC-TBI-10 GC-TBI-11 GC-TBI-12 GC-TBI-13 GC-TBI-14 GC-TBI-15 GC-TBI-16 GC-TBI-17 GC-TBI-18 GC-TBI-19 GC-TBI-2 GC-TBI-20 GC-TBI-21 GC-TBI-22 GC-TBI-23 GC-TBI-24 GC-TBI-25 GC-TBI-26 GC-TBI-27 GC-TBI-28 GC-TBI-29 GC-TBI-30 GC-TBI-31 GC-TBI-32 GC-TBI-33 GC-TBI-34 GC-TBI-35 GC-TBI-36 GC-TBI-37 GC-TBI-38 GC-TBI-5 GC-TBI-6 GC-TBI-7 GC-TBI-8 GC-TBI-9 Factors - Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI Treatment:TBI 11-cis-Octadecenoic acid 0.3900 1.5400 2.5000 0.7800 3 0.3800 1.6100 1.1700 0.5000 0.5000 0.7200 1.0600 0.7500 1.6500 0.5300 0.7300 1.3700 0.8500 0.8500 1.1100 0.4200 2.3700 0.8100 0.3900 3.4500 1.0100 1.0900 0.7900 0.6900 0.7100 1.1300 0.6100 1.2700 1.9800 0.9300 1.3900 0.3200 2.3500 0.5600 2.2500 1.4600 3.5700 1.6800 1.2100 1.2300 0.9400 1.2900 1.9800 2.3200 2.5800 1.1900 1.4700 0.6800 1.0500 1.3400 0.9600 1.1200 1.3300 0.6900 1.7800 1.1800 0.9200 1.4600 0.6500 3.2800 1.7000 0.9000 2.3900 1.4900 2.6700 1.0700 1.3800 1_2-Bis)-ethane 0.9300 0.9700 2.3800 0.5800 0.7900 0.7200 0.8000 0.2500 0.7500 0.5100 0.4100 0.2700 0.4400 2.2600 0.4400 1.0200 0.5200 0.3800 1.4300 0.8800 0.7600 1.0600 0.5100 0.3000 0.3000 0.3500 0.4400 0.7100 0.3400 0.7400 0.2900 0.2800 1.0800 0.6300 0.1400 0.5300 0.3900 0.4400 0.2000 0.1600 0.4400 0.2500 0.3500 0.1800 0.2600 0.5500 0.5700 0.2900 0.6900 1.4000 1.0500 0.9700 0.5700 0.7400 0.6100 1.1200 0.5600 0.7300 0.4300 0.2600 0.7200 1.1200 1.2200 0.5200 0.4700 0.5900 0.3100 0.3400 0.9200 0.5100 0.3600 0.5500 1_2-Bis(trimethylsiloxy)ethane 6.2500 7.1700 12.4200 6.6100 4.9300 6.9500 7.8300 6.9800 5.9300 6.4900 9.1600 5.0700 10.5500 10 10.3800 7.9800 7.1900 7.4500 15.8200 7.3900 6.3900 10.6000 8.5800 5.8500 6.2700 8.1100 11.2200 5.8200 6.6200 7.3700 9.5100 6.2400 7.6000 9.7700 3.8300 8 9.8800 6.5400 4.5500 5.1800 5.3600 5.3400 5.8300 9.6100 5.5100 7.0400 4.5700 10.2400 6.4300 9.8200 8.2400 6.9600 6.3400 7.9900 10.8300 6.7500 5.8400 8.2100 6.3500 5.9500 7.0500 6.3800 6.5500 6.6200 10.8800 10.5600 7.2200 7.1300 6.1000 8.7100 8.1200 11.0900 12-dioxatetracyclo tetradeca-2_4_6-triene 0.7100 0.6300 0.2100 0.4900 0.3200 0.4800 0.7100 0.3400 0.4500 0.4000 0.4300 0.3200 0.5000 0.1200 0.6200 0.5000 0.7100 0.3300 0.6100 0.5400 0.4300 0.5900 0.5800 0.3000 0.4300 0.5400 0.6400 0.5500 0.5300 0.5400 0.5800 0.4300 0.4300 0.4200 0.5400 0.4400 0.2800 0.3500 0.2700 0.1900 0.1700 0.2000 0.2400 0.1900 0.2100 0.2100 0.1500 0.5300 0.3200 0.2300 0.2600 0.1900 0.2300 0.4900 0.6800 0.3500 0.1700 0.4100 0.2300 0.2600 0.2500 0.1600 0.2700 0.3500 0.5700 0.7000 0.2200 0.4300 0.3000 0.4800 0.5700 0.5100 1_8-Phenazinediol 5_10-dioxide 6.0100 4.5100 5.8300 5.9400 5.5300 6.2200 4.9800 6.2600 6.0800 5.8900 7.5300 5.5400 7.1500 5.7600 6.7100 7.3800 6.1400 6.2600 6.2500 6.8800 6.1500 4.6500 6.4000 5.8100 5.6000 6.3800 6.2300 6.8200 6.1600 5.8600 7.4400 6.3300 5.6300 5.9100 4.9600 5.3800 7.5500 5.8600 5.2800 4.8500 5.6900 5.6800 4.6600 5.9100 5.3800 6.2200 5.6700 8.0200 5.4600 5.7800 5.9600 5.7600 7.1300 6.0100 5.1600 5.5000 6.4900 5.1100 6.2100 6.3100 5.0400 5.9600 6.5700 6.7000 6.6900 7.8400 7.7200 6.7500 6.0900 6.5300 6.4700 6.3600 1H-Indole Indole 0.5400 0.3700 0.3800 0.4300 0.2800 0.4100 0.4700 0.3300 0.4100 0.3700 0.5200 0.3100 0.5100 0.3400 0.4900 0.6700 0.5000 0.3800 0.3900 0.4800 0.3900 0.4100 0.5100 0.3300 0.3800 0.4600 0.5300 0.8600 0.3800 0.3800 0.6200 0.5900 0.4000 0.6500 0.3100 0.4400 0.7100 0.6100 0.4000 0.4300 0.3100 0.2700 0.3000 0.3900 0.4400 0.3900 0.3700 0.7200 0.4700 0.4000 0.4500 0.4200 0.4500 0.4600 0.5700 0.5600 0.4800 0.4100 0.4200 0.5100 0.6200 0.4100 0.5700 0.5600 0.4700 0.5000 0.4500 0.6600 0.6900 0.6300 0.6800 0.6900 1H-Indole-2_3-dione 1 0.2900 0.6500 0.1100 0.1300 0.4800 0.3900 0.1000 0.0600 0.0500 0.2900 0.1400 0.7400 0.0100 0.1000 0.0500 0.7400 0.1100 0.5700 0.4200 0.2100 0.3300 0.2700 0.1800 0.0500 0.0300 0.0800 0.5700 0.2700 0.2400 0.8000 0.4600 0.2800 0.0100 0.1000 0.5500 0.9900 1.5600 0.6400 0.0900 0.3700 0.1300 0.5300 0.1400 0.3500 0.2600 0.0900 0.3000 0.4000 0.2700 0.1400 0.3400 0.3900 0.3000 0.3600 0.0500 0.1000 0.0900 0.1600 0.1100 0.0600 0.0800 0.7500 0.2800 0.4900 0.8200 0.5300 1.1000 0.6600 0.4000 1.7400 0.3200 1H-Indole-3-ethanamine Tryptamine 0.3800 0.2900 0.3600 0.3700 0.2700 0.4400 0.2600 0.3400 0.3400 0.2800 0.4000 0.2600 0.4100 0.3600 0.4200 0.4100 0.4000 0.3200 0.4100 0.4100 0.4000 0.3100 0.4300 0.2700 0.3200 0.4100 0.3100 0.4200 0.3900 0.3300 0.3300 0.2300 0.3400 0.3000 0.1300 0.3200 0.3000 0.3800 0.1900 0.1300 0.3000 0.2500 0.2200 0.2800 0.2700 0.3300 0.3300 0.3200 0.3200 0.3900 0.3700 0.3700 0.4300 0.3900 0.3400 0.3300 0.4000 0.2700 0.3300 0.4000 0.1700 0.3900 0.4100 0.4000 0.4700 0.4500 0.4600 0.3400 0.2800 0.3600 0.3800 0.3900 1H-Pyrazol-5-amine 0.8000 0.6400 1 0.3200 0.8900 0.4200 0.4400 0.2800 0.7400 0.4900 0.3900 0.6400 0.4200 0.8400 0.3800 0.9500 0.4200 0.6900 0.3300 0.3400 0.4400 0.7600 0.4500 0.2700 0.3200 0.3700 0.6300 0.3100 0.4800 0.6100 0.4600 0.4900 0.7000 0.8300 0.4500 0.5000 0.7400 0.4900 0.3800 0.5300 0.7600 0.6200 0.2800 0.4700 0.6500 0.6500 0.8700 0.5700 0.7900 0.6200 0.4300 0.4900 0.4100 0.8300 0.5900 0.6400 0.5300 0.7600 0.5300 0.7200 3.2200 0.9500 0.3600 0.2800 0.3000 0.6300 0.2200 0.4500 2.5900 0.5000 0.6000 0.3600 1-propan-2-one 0.0200 0.0400 0.0200 0.0200 0.0200 0.0300 0.0200 0.0200 0.0300 0.0100 0.0300 0.0100 0.0200 0.0300 0.0300 0.0300 0.0200 0.0200 0.0300 0.0200 0.0300 0.0300 0.0400 0.0100 0.0100 0.0300 0.0300 0.0200 0.0200 0.0100 0.0400 0.0200 0.0200 0.0300 0.0100 0.0200 0.0300 0.0200 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0200 0.0200 0.0100 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0300 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0200 0.0200 0.0100 0.0200 0.0200 0.0300 0.0200 0.0200 0.0200 0.0200 1-Propanol 1.2700 0.4800 1.9200 0.4200 1.0700 0.1500 0.8300 6.5000 0.3700 0.2200 0.7700 3.7900 0.6700 0.5200 0.3700 0.3800 1.1200 1.8100 0.1100 1.3300 0.4700 0.8300 0.4800 0.2100 2.6400 1.4900 1.0900 0.7100 1.8700 0.9000 1.5500 0.4100 2.6300 1.2000 0.4500 0.4700 1 1.4100 0.4500 0.3900 8.7700 11.2600 0.1100 6.5300 0.8600 0.2700 2.0100 10.4900 4.0200 0.9800 4.6900 1.4200 1.1000 0.6500 0.3500 0.7900 1.2300 0.8100 0.8700 2.4800 1.0500 0.9700 1.6400 1.0200 0.2200 40.4100 1.4300 4.8900 1.4500 2.1600 1.3800 2.2100 2_3_4-Trihydroxybutyric acid 0.5500 1.2600 0.7600 0.5700 0.7400 0.4200 0.6300 0.3800 0.7600 0.2900 0.4500 0.2700 0.9100 0.8600 0.4400 0.6600 0.5900 0.7500 1.0800 0.7200 0.6800 1.2200 0.5800 0.4600 0.4300 0.2800 0.6500 0.6200 0.4200 0.3000 0.6400 0.4200 0.4400 0.8100 0.4900 0.6000 0.5600 0.7800 0.4800 0.3900 0.5900 0.3200 0.5000 0.2900 0.4400 0.3000 0.2900 0.3900 0.8000 0.6000 0.3800 0.4700 0.3000 0.5200 0.3800 0.7100 0.3400 0.3500 0.3300 0.2900 0.5500 0.2400 1.2500 0.7700 0.4300 0.3300 0.2300 0.5500 0.5400 0.3700 0.6300 0.4100 2_3_4-Trihydroxybutyric acid2 0.5200 2.4100 2.5200 4.7300 0.3000 2.1500 0.8200 3 1.7300 0.6100 1 0.5400 0.3300 0.8200 2.7800 0.7200 1.0500 1.3100 1.5300 1.7000 1.9300 2.5900 0.7900 0.2900 2.5400 0.5700 1.2200 1.8700 0.9200 1.2800 1.2400 0.6000 0.5200 1.0900 0.8100 0.5400 0.5000 0.3900 0.5200 0.4900 0.2400 0.4800 0.3300 1.7300 0.7000 0.2800 0.3300 0.2200 0.4100 0.2500 0.5700 0.5500 0.2500 0.8200 0.3400 2.9000 0.6100 0.5000 0.3800 0.2800 1.1100 0.1600 0.6300 1.7600 0.5000 0.8600 0.3500 0.4800 0.1600 0.5100 0.6300 0.1900 2_3-BUTANEDIOL 1 0.6100 0.5400 2.3200 0.6400 0.9000 0.5600 0.9900 0.3300 0.5000 0.4100 0.3900 0.4700 0.3800 1.3300 0.8700 1.1500 0.5500 0.3900 2.0200 1.2100 0.5000 1.2200 0.4700 0.2400 0.6400 1.1500 0.8800 0.8000 0.4800 0.7600 0.7900 0.3600 0.9200 1.5700 0.5300 0.5000 0.6100 0.5800 0.3800 2.6900 0.6900 13.6300 0.2300 0.5900 1.9900 0.6600 0.4200 0.7900 0.4100 0.5400 1.4000 0.4200 0.6000 0.8700 0.9800 1.2200 0.4700 0.5500 0.5400 0.5000 8.6500 0.5300 18.9700 40.4500 11.4600 1.6600 0.6000 0.8400 0.4200 1.8500 0.5600 0.4300 2_3-Dihydroxybutanoic acid 2,3-Dihydroxybutanoic acid 0.1500 0.7700 0.4100 0.1200 0.3800 0.0800 0.4300 0.1600 0.1500 0.1500 0.1500 0.1500 0.1600 0.5300 0.1300 0.3600 0.3000 0.3900 0.2400 0.8700 0.1900 1.2400 0.1100 0.1300 0.7400 0.1500 0.2100 0.2900 0.2000 0.2300 0.1500 0.0900 1.1200 0.7000 0.4000 0.5400 0.1500 1.6200 0.3500 0.2200 0.2100 0.3000 0.1300 0.1000 0.3100 0.0600 0.1900 0.1900 0.4200 0.6000 0.2100 0.2000 0.2100 0.4200 0.1600 0.4900 0.2300 0.4000 0.1400 0.1800 0.2400 0.2500 1.5900 0.4600 0.1300 0.1600 0.1600 0.2600 0.5200 0.4800 0.5900 0.2500 2_3-Pyridinedicarboxylic acid Quinolinic acid 0.7700 0.7000 3.0200 0.1700 1.5600 0.3300 0.9000 0.1100 0.1200 0.0700 0.2600 0.0800 0.2600 0.6400 0.1300 2.4400 0.3600 0.9400 0.6500 0.9100 0.2100 1.1100 0.1400 0.1100 0.1900 0.3400 0.7200 0.1200 0.2000 0.1700 0.1800 0.3700 0.6800 11.6600 0.1200 0.3600 0.1900 0.1800 0.1100 0.1500 1.8300 0.5200 0.1900 0.0700 0.2300 0.0500 0.0600 0.1500 0.5100 0.1400 0.1600 0.1800 0.1600 0.2800 0.3200 0.4700 0.1500 0.3200 0.1600 0.1700 1.6400 0.2800 0.3700 0.1000 0.1600 1.2300 0.0900 0.2600 3.3100 0.3500 0.3500 0.1800 2_4^-Bis diphenylmethane 0.0100 0.0100 0.0100 0.0100 0.0200 2_4-Quinolinediamine 0.1400 0.2000 0.1600 0.1500 0.0700 0.1500 0.3000 0.0600 0.1200 0.0500 0.1000 0.0600 0.0900 0.0600 0.1200 0.0600 0.2900 0.1300 0.1900 0.1300 0.1300 0.2000 0.1300 0.0800 0.1000 0.1500 0.1100 0.1300 0.0700 0.1100 0.1200 0.1300 0.0500 0.2200 0.1000 0.1100 0.1800 0.1200 0.1100 0.1000 0.1200 0.1000 0.1800 0.0900 0.1100 0.0800 0.0400 0.1800 0.1500 0.0900 0.1400 0.1200 0.1200 0.2600 0.1500 0.1400 0.2000 0.1200 0.1400 0.1400 0.0800 0.0800 0.1000 0.1300 0.1300 0.2200 0.0600 0.1300 0.0800 0.3200 0.1700 0.2300 2-aminobutyric acid 2-Aminobutyric acid 1.8500 1.3500 2.0700 0.6000 1.9800 0.9000 2.0200 0.6800 1.0300 0.7600 1.1700 2.6600 0.5400 1.4000 0.4500 3.8000 0.8800 1.3500 2.2600 2.1800 0.9900 1.0900 0.4700 0.7800 2.5600 1.0300 1.3800 0.5400 1.5100 4.5500 0.6300 1.0200 2.1200 4.6700 1.2700 2.2900 0.8900 3.4700 1.2800 1.5600 1.9700 1.8200 0.4000 0.9500 1.0500 0.4700 2.2400 2.3500 1.8400 1.5100 0.7300 1.8700 1 1.5500 2.4300 1.5800 0.9600 2.6900 1.7100 1.1100 3.1800 2.5400 1.6200 0.5400 0.6600 2.5400 2.0200 1.2700 3.1100 5.5500 2.2800 1.5400 2-Aminocaprylic acid 2-Aminocaprylic acid 2.9200 4.6400 7.3000 1.7800 2.6300 2.3500 2.8000 0.4800 2.2300 0.9100 0.8100 1.1000 0.8300 4.6900 1.0500 11.7000 2.0100 1.9200 4.3600 15.2100 2.3200 4.6300 1.4200 0.8900 1.1600 1.5600 2.4400 1.3800 1.4700 2.9800 0.6500 0.7300 2.5700 8.5700 0.4800 1.4700 1.1000 1.2000 1.0200 1.1400 2.1300 1.0700 1.2500 0.5300 1.8300 0.9900 2.5200 0.8100 3.0100 3.6900 2.4300 4.0200 0.9800 2.1200 1.1500 5.9200 1.2800 4.1700 1.0700 1.3400 9.8300 1.5300 3.6900 1.5200 0.8100 2.7100 0.5900 0.9300 11.1600 2.4300 0.9900 2.5100 2-aminoethanethiol 2 Cysteamine 0.0200 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0400 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0200 0.0200 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0200 0.0200 0.0100 0.0100 0.0200 0.0200 0.0100 0.0200 0.0200 0.0200 2-Fluorobenzylamine 2-Hydroxy-3-methylbutanoic acid 2-Hydroxy-3-methylbutyric acid 11.7800 4.8800 2.7300 8.4100 5.2200 3.6300 4.1700 2.9600 7.6200 1.4400 2.8900 5.5900 10.6100 5.4900 2.3300 8.2600 9.0200 1.9600 4.8600 4.2300 1.4900 3.8200 5.6700 5.3300 2.8900 2.0300 2.5900 7.6200 4.2400 3.4400 1.3900 4.0100 4.7600 9.7000 4.1700 3.3800 5.6700 9.2000 4.4500 6.5500 3.4100 2.8800 3.2100 1.3900 6.2200 1.4500 4.6500 3.8400 11.0600 13.7100 4.0200 2.9300 3.0200 2.1100 3.2900 4.9200 1.8000 2.1300 2.5300 6.4100 2.2100 2.3400 8.9300 5.3700 3.7600 3.2900 1.6500 5.4300 5.3600 6.1900 5.1900 5.8300 2-hydroxybutyric acid 2-Hydroxybutyric acid 16.5200 32.0200 27.8400 16 40.9600 12.7300 63.4000 21.2500 15.0900 19.1500 17.7100 21.5000 13.7900 26.3700 7.9300 49.3800 33.9300 23.3900 16.6200 47.5800 15.5300 44.7700 13.3700 11.7100 80.1800 18.2900 10.6300 24.3500 17.1500 45.2000 9.8500 12.1700 47.5000 29.5600 22.8700 37.9600 10.1600 58 19.2700 29.8900 17.1900 24.5500 14.3500 13.1700 24.1400 7.7300 30.6800 28.6500 59.5700 21.3000 9.2000 29.7400 18.8200 27.9500 16.4100 18.0700 29.1900 24.5800 14.7800 23.4400 25.3900 37.8800 133.1000 21.4200 15.9400 25.3200 23.2800 30.7900 14.8200 46.6900 41.9600 14.5000 2-hydroxypyridine 2-Hydroxypyridine 24.0800 14.7800 16.5600 16.9600 10.2800 18.2700 20.9400 12.9900 16.2400 12.2800 29.2600 11.2200 25.9400 14.8500 19.9600 21.2200 19.6600 13.5300 19.4100 19.4200 20.0300 14.9500 20.1000 11.1800 15.3900 19.0800 25.6200 20.4300 16.2200 15.1900 30.5600 24.8200 14.9200 24.5500 9.1000 20.9500 27.8500 24.6900 10.0500 10.3800 11.0200 10.7700 10.2600 12.4700 12.2100 13.4900 12.3700 30.1600 15.8800 14.3800 15.5500 16.0900 18.8800 17.2900 21.9700 14.7300 18.6300 14.9500 17.4100 18.9200 15.1200 17.5900 20.8300 20.1100 20.3000 23 22.6000 26.3900 21.9300 26.2800 24.6700 24.7100 2-Keto-3-methylvaleric acid mo-tms pk2 0.3300 0.5500 0.2100 0.3500 0.1900 0.2500 0.8500 0.0900 0.3700 0.1700 0.2200 0.2200 0.2300 0.4200 0.2200 0.5100 0.6100 0.2700 0.3900 0.4900 0.2500 0.6700 0.2200 0.2500 0.4800 0.3100 0.2300 0.3300 0.2500 0.3500 0.2300 0.2600 0.3000 0.4800 0.3000 0.5200 0.2400 0.3900 0.2300 0.3300 0.0700 0.1200 0.2900 0.0900 0.3400 0.1700 0.3400 0.2600 0.3600 0.4900 0.4300 0.6300 0.1900 0.2600 0.1800 0.3100 0.2400 0.4600 0.2400 0.1400 0.2100 0.2100 0.2300 0.1800 0.1400 0.2200 0.1700 0.1700 0.3900 0.3900 0.2600 0.5900 2-ketoisocaproic acid 2 Ketoleucine 2.1000 2.1800 1.4100 1.7700 0.9900 1.0700 4.2900 1.0700 1.8600 0.9900 1.8200 1.4100 1.3400 1.8100 1.1400 2.4500 2.7500 1.5400 2.6300 2.3000 0.8900 3.4400 1.7600 1.1600 2.6300 2.1200 0.6800 1.7500 1.2700 1.8100 1.0100 1.4200 1.6600 2.3400 1.6400 2.0800 2.3300 2.6600 1.3400 2 0.6900 1.2100 1.9200 0.9700 2.2100 1.4000 2.1300 1.6200 2.1300 2.3600 2.2600 3.8900 1.3200 1.9500 1.1600 2.3000 1.5000 2.2400 1.4900 0.8700 1.4500 1.6100 1.9400 1.3400 0.9200 2.3200 1.0100 1.2400 1.9100 2.2100 1.7900 3.1700 2-Ketoisovaleric acid oxime deriv. 0.7000 0.6600 0.4700 0.3900 0.2100 0.6400 1 0.3500 0.3600 0.2300 0.5900 0.4800 0.4400 0.3700 0.3500 0.2700 0.6700 0.3100 0.9100 0.1800 0.4900 0.9800 0.4700 0.2300 0.2800 0.4200 0.4700 0.2000 0.3300 0.4500 0.4300 0.7500 0.2300 0.4200 0.3200 0.5000 0.7000 0.3800 0.1900 0.3600 0.3000 0.4900 0.4000 0.2800 0.3200 0.2500 0.3600 0.6100 0.4200 0.2200 0.3300 0.2400 0.3900 0.5200 0.6500 0.6100 0.4000 0.5400 0.5500 0.4800 0.2500 0.6200 0.2400 0.1800 0.3800 0.6700 0.3100 0.5100 0.4600 0.6800 0.5800 0.4200 2-Methyl-6-propylpiperidine 17.6200 26.3700 9.6900 11.3900 2.5900 16.2600 24.8500 6.6500 15.8300 6.8100 17.6700 12.8500 8.8800 8.6200 13.1100 8.4100 22.9200 8.9800 15.3400 8.2200 13.7500 18.1400 15.3900 6.1900 12.1100 17.8000 8.2100 11.0100 8.0900 15.0600 8.6700 13.7600 7.5700 10.7900 6.7300 10.1300 24.1800 30.7700 16.6700 13.7100 6.9900 8.5700 18.3300 9.5200 16.9100 11.5500 10.8800 20.7900 17.0800 14.4300 12.9400 28.9100 12.4400 14.5900 20.0200 15.2100 17.0800 25.0500 18.1900 18.3100 7.4200 9.7800 16.1200 18.9600 13.1700 13.3400 9.9400 22.9100 13.3800 38.4400 24.9700 32.9400 2-Propanol Isopropanol 1.0200 0.7700 0.9600 0.9600 0.7100 1.0500 0.9200 0.9500 0.9300 0.9000 1.2200 0.8300 1.1300 0.8900 1.0900 1.1400 1.1100 0.9900 1.0800 1.1300 1.0200 0.8800 1.0900 0.8200 0.9200 1.1100 1.0400 1.1200 0.9700 0.9200 1.2100 1.0900 0.9100 1.0600 0.6800 0.9000 1.2200 1.0800 0.7700 0.7400 0.7900 0.7900 0.7200 0.9100 0.8600 0.9700 0.8700 1.3400 0.8600 0.9000 0.9500 0.9700 1.2100 1.0300 0.9900 0.8800 1.1100 0.8700 1 1.0600 0.7400 1 1.0600 1.1200 1.1500 1.3200 1.3000 1.1900 0.9200 1.1300 1.1300 1.1100 2-Pyrrolidinecarboxylic acid Proline 8.8500 8.8700 8.1200 5.2100 2.1500 6.4600 11.4400 4.0500 7.2800 2.5000 8.8700 5.0600 4.4900 5.2400 5.6800 3.9700 8.9900 5.1600 8.1000 3.6200 4.8100 11.8500 5.8300 3.2100 6.8700 7.9700 4.3300 5.6800 4.3600 4.9900 3.5000 5.2300 4.4700 6.6500 4.0800 6.1500 11.8100 14.1000 4.5600 5.8600 4.3400 4.3200 8.2200 4.5900 6.2300 4.2000 6.4000 10.9700 10 9.6600 7.6800 16.7300 6.0300 7.0900 6.3700 6.9600 7.0100 17.5600 8.1600 7.2600 3.6100 5.5100 4.6800 5.1600 4.9500 7.4400 4.6100 8.3100 9.7800 18.3200 8.0300 18.6800 3_6-Dioxa-2_7-disilaoctane 0.7600 1.1600 0.4100 1 0.0500 0.9100 0.5600 0.1200 0.6400 0.2900 0.5400 0.3100 0.7900 0.4100 0.7700 0.2700 0.8900 0.5900 1.1900 1.2500 0.7000 0.9700 0.8800 0.1000 0.4400 0.5700 0.6200 1.1300 0.5400 0.7500 0.5200 0.6500 0.7600 0.0600 0.3300 0.6200 1.3400 1.7900 0.7100 0.5300 0.5500 0.5400 0.6100 0.3900 0.6200 0.3600 0.5600 0.9400 1.1200 1.0400 1.3700 1.8000 0.6100 1.0100 1.2200 1.9900 0.6600 0.8600 0.5300 0.4900 534.8400 0.5000 2.2100 2.2100 0.8000 0.4300 0.7700 1.1000 0.9200 1.3300 1.4600 1.2600 3_6-Dioxa-2_7-disilaoctane2 2.7600 2.7900 3.3500 2.7100 2.1700 2.3900 2.3100 1.1600 1.7500 1.0600 1.7700 1.6200 2.0500 1.9900 1.9000 6.3300 2.7700 2.2800 3.2500 3.1100 2.3200 2.8200 1.6300 1.0700 1.4800 1.9900 2.9100 2.5200 1.6300 2.1400 1.5200 2.4200 2.2900 6.3000 1.3900 2.0900 3.2500 3.3800 1.6000 1.3900 2.2600 2.0200 1.1900 1.4700 2.3800 0.8500 1.4200 3.3000 2.9500 1.7700 2.3100 2.6900 1.9600 2.1200 4.0400 4.6300 1.8100 3.7100 2.2000 1.7600 17.4300 1.9700 2.6900 2.9400 1.9700 3.6800 2.3800 3.2900 6.8700 3.0500 4.2300 3.6400 3_7-Dioxa-2_8-disilanonane 3.8200 2.9100 3.5100 3.5400 2.5700 3.8500 3.3800 3.5000 3.5000 3.3100 4.4400 3.0200 4.1600 3.3700 4.0200 4.3500 4.0800 3.7000 4.3200 4.2000 3.8100 3.2300 4 3.0300 3.3800 4.2800 3.8000 4.1300 3.6400 3.4000 4.3200 3.8800 3.3700 3.9600 2.5000 3.3700 4.3800 3.9400 2.7400 2.6500 2.8400 2.8400 2.5400 3.2600 3.1400 3.5100 3.2000 4.7500 3.1500 3.3300 3.4700 3.5900 4.4200 3.8400 3.6700 3.3500 4.0600 3.2400 3.7200 3.8900 2.8800 3.7500 3.9200 4.1600 4.1900 4.8800 4.7300 4.2300 3.4300 4.1000 4.1000 4.0900 3-methyl-2-oxobutanoic acid Ketoisovaleric acid 0.2400 1.0800 0.6700 1.9300 0.1300 0.5400 0.4900 1 0.6700 0.5000 0.3800 0.2200 0.1400 0.3000 0.9900 0.2900 0.6000 0.3100 0.6900 1.3400 0.6900 1.4500 0.4600 0.1700 0.8200 0.5400 0.3200 0.9200 0.3200 0.5400 0.2600 0.3200 0.1800 0.3500 0.2900 0.3900 0.3000 0.1500 0.3200 0.2300 0.0500 0.1200 0.1500 0.6700 0.3200 0.2600 0.1700 0.1000 0.1200 0.1400 0.2100 0.2000 0.1600 0.4100 0.2700 0.9700 0.4000 0.3500 0.3300 0.1700 0.5600 0.3100 0.6400 1.0600 0.2300 0.2300 0.1900 0.2100 0.0900 0.2300 0.2500 0.1100 3-methyl-2-oxobutanoic acid2 Ketoisovaleric acid 0.9800 1.0300 0.6700 0.6500 0.6700 0.5600 1.7900 0.6300 0.8400 0.6800 0.9100 1.0100 0.8400 0.8700 0.5600 1.1200 1.3200 0.5700 1.0200 0.9600 0.6000 1.2500 1.0800 0.5600 1.6000 0.9500 0.4900 0.9900 0.5200 1.0800 0.5400 0.9900 0.8900 1.0500 0.5600 0.9100 1.0700 1.4100 1.0500 0.9600 0.4700 0.7800 0.6800 0.6100 1.2800 0.7700 1.0200 1.0100 1.1800 0.8100 0.7300 1.1700 0.6400 0.9100 1.0500 0.8300 0.9000 0.7500 0.7400 0.6500 0.8700 1.0100 1.9400 1.2000 0.5900 1.1300 0.6400 0.9500 0.7600 1.2400 1.2800 1.2200 3-Tripropylsilyloxy-1-phenyl-1-propene 0.9600 0.9100 0.8600 0.9300 0.8100 0.9100 0.8400 0.7100 1.0400 0.6600 1 0.7600 0.8200 0.9200 0.8800 1.1600 0.8900 0.9400 1.1400 1.0800 0.8500 0.8800 0.8500 0.7900 1.0100 0.7400 0.8600 0.9500 0.8400 0.8300 1.2400 0.7500 0.7300 1.1800 0.7900 0.8400 0.9500 1.0900 0.7200 0.6500 0.6900 0.6500 0.5900 0.7300 0.8300 0.7900 0.7400 1.0600 0.7400 0.8400 0.8500 0.7600 0.8700 0.8400 0.7900 0.7700 0.8500 0.7200 0.7600 0.7800 0.5400 0.6900 0.7500 0.7900 0.9800 1.0600 0.8100 0.8100 0.6300 0.9400 1.0100 0.8500 4-Butyl-indan-5-ol 0.8200 1.6800 0.6600 1.3200 0.2300 1.1600 0.6900 0.3000 0.8100 0.2800 0.4500 0.4300 0.5400 0.5100 0.6900 0.5300 0.9100 0.6500 1.1800 1.8000 0.8900 1.2400 0.7400 0.2100 0.5700 0.6100 0.7400 1.3800 0.5300 1.2300 0.3400 0.4900 1.0100 0.5000 0.2300 0.5100 0.9400 1.2800 0.8300 0.7700 0.2500 0.3900 0.7600 0.4800 0.8100 0.2500 0.6800 1.3200 1.4900 1.6900 2.3200 2.9500 0.7200 1.2200 1.1700 2.0500 0.9100 1.4200 0.6500 0.5100 145.9400 0.5300 3.2100 3.3900 0.9100 0.4800 0.9900 1.5200 0.7700 1.6200 1.0900 1.3400 4-hydroxybenzaldehyde 2 4-Hydroxybenzaldehyde 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 5-Aminolevulinic acid 5-Amino-levulinic acid 0.9500 1.5800 1.8200 0.9100 0.8200 1.0800 0.7000 0.4400 0.9500 0.5000 0.4300 0.7300 0.5800 1.5100 0.7700 0.6300 1.8500 1.5300 0.6000 1.0100 1.1400 2.0200 1.4600 0.9100 0.7700 0.7600 0.5600 0.8400 0.8900 1.2800 0.6400 0.7100 0.6900 0.4500 0.7400 0.6200 0.9900 1.2100 1.2600 1.1800 1.2300 0.8600 1.3700 0.6900 1.3100 0.7700 0.9500 0.6100 1.6000 1.4500 1.0400 1.5200 1.4200 0.9800 0.6300 0.7000 1.4300 1.5400 1.3000 1.1500 1.9700 0.9600 1.6200 0.7900 0.9800 1.4200 0.7400 1.1300 1.2200 0.7100 1.2800 0.8600 5-hydroxy-L-tryptophan 2 5-Hydroxy-tryptophan 0.4300 0.8200 0.3500 0.4800 0.2400 2 0.6300 0.3800 0.6900 0.4800 0.6100 0.5300 0.3300 0.3700 0.9300 0.4500 0.5000 0.7100 1.0300 0.5500 1.2100 0.4400 0.7000 0.8400 0.5200 0.3800 0.7200 0.4200 0.3300 0.4400 0.8100 0.8800 0.3100 0.4300 0.6700 0.4500 0.4900 0.6200 0.2200 0.4300 0.2600 0.3100 0.3600 0.4000 0.4800 0.5300 0.7000 0.5000 0.4700 0.5500 0.4800 0.4400 0.2700 0.7000 0.2600 0.6900 0.3600 0.5300 0.4400 0.3400 0.5300 0.8600 0.5200 0.3400 0.3100 0.2700 0.2600 0.5300 0.1900 0.5700 0.5900 0.4200 6-Chrysenamine 1.0200 2.1400 0.6600 1.8600 0.3100 1.3700 0.9500 0.3300 3 0.2700 0.9600 0.3500 0.8800 6.2700 1.7000 0.5800 0.7900 0.3400 1.1400 0.6400 1.1600 0.7700 1.6600 0.2900 0.3900 2.9100 0.4000 0.9500 0.5100 0.4600 0.8600 0.8400 0.5900 0.4100 0.1600 1.1200 1.2000 1.4900 0.3400 0.2800 0.3000 0.3300 0.3800 0.3300 0.4000 0.3400 0.3300 1.0600 0.6800 0.5000 0.5100 0.5800 0.5200 0.7000 0.5900 2.8600 1.7300 0.7300 3.0700 1.6700 0.7100 1.1100 1.6300 1.2500 1.0400 1.1800 0.8800 1.0900 0.8700 1.1800 1.0700 1.1100 Acetaldehyde oxime 2.6600 11.4200 10.8400 3.6600 8.4700 5.8300 5.1800 7.5900 5 8.6700 3.9200 9.0900 2.3900 5.4400 5.1100 4.9200 9.8200 8.1600 3.9200 8.2100 5.8900 28.6100 8.8800 9.1200 15.3400 8.9400 2.2900 3.9600 7.4000 9.8300 3.4200 4.3600 10.0300 3.6000 7.9700 2.4000 3.0800 6.1500 10.1800 18.1700 9.8000 12.6000 13.0100 9.3100 13.7200 6.3800 11.8800 4.8900 14.0200 12.2600 11.3200 12.0900 7.3600 9.2300 3.3000 6.9600 6.4500 10.0600 5.7100 7.1700 8.6500 8.4500 7.1800 5.8600 6.0500 10.2000 3.5200 6.2500 5.9400 4.4700 4.3400 4.6600 Acetoacetate Acetoacetic acid 0.5700 0.2100 0.8900 0.1800 0.5100 0.0800 0.3500 3.1900 0.1600 0.1200 0.3300 1.8400 0.2800 0.2300 0.1600 0.1900 0.5100 0.8400 0.0200 0.6100 0.2000 0.3800 0.2100 0.1100 1.2800 0.6900 0.4700 0.3200 0.8900 0.4200 0.7000 0.1900 1.2400 0.5200 0.2100 0.2000 0.4500 0.6600 0.2100 0.1900 4.2900 5.5800 0.0500 3.2000 0.4100 0.1300 0.9700 5.0100 1.9500 0.4600 2.2500 0.6800 0.5100 0.2900 0.1600 0.3600 0.5800 0.3700 0.4000 1.1800 0.5000 0.4500 0.7500 0.4700 0.1100 19.3400 0.6600 2.3300 0.7200 1.0100 0.6300 1.0400 AG(1_5-Anhydroglucitol) 46.4400 34.6300 9.8700 49.6000 7.3400 74.2900 13.6700 33.7200 61.7200 7.3100 37.7200 30.6400 12.1300 36.7800 40.8800 10.9700 17.6400 31.6000 35.0500 44.5300 10.8000 35.0100 59.9100 7.8300 0.4400 50.2600 44.2300 27.7200 35.2800 29.8700 51.4600 31.6000 32.9100 41.5800 21.4200 21.9400 54.0600 26.9200 1.5100 21.5200 1.6800 44.3600 11.1300 20.2200 6.6200 8.1500 13.7200 32.1900 12.7800 26.3500 43.4100 8.8500 10.0600 30.2700 7.8400 32.7000 1.0500 7.6000 19.2600 2.5500 1.4400 10.2200 28.8300 16.1900 11.6400 26.5400 19.3000 21.3400 30.4900 17.7600 20.7400 15.1300 alanine1 Alanine 150.7800 106.4100 94.1100 113.8700 87.6000 73.1900 145.7400 45.4700 132.7300 165.4300 42.3000 57.6900 52.4600 144.4500 96.9400 59.4900 92.2500 50.4300 132.6900 86.5800 96.2500 153.3700 99.9200 99.5000 78.9200 45.5700 73.2600 98.8200 39.5100 53.8200 62.5000 89.0800 62.9500 116.5600 60.1000 80.3200 127.9300 72.2900 82.0900 119.2500 40.4500 18.1600 61.9000 56.5800 78.7300 137.9100 119.3700 64.7100 73.3800 141.2700 96.7900 63.5100 69.0500 101.0900 114.4300 83.7900 92.9400 131.2900 73.5700 61.8400 19.1100 178.3900 110.2700 51.6900 61.7300 32.7600 25.8700 59.7900 54.8300 84.9300 77.6200 113.4700 Arachidonic acid Arachidonic acid 1.4100 2.3600 1.2900 0.6700 0.6000 0.7900 3.1200 0.4500 0.5600 0.4900 1.1300 0.5100 0.8700 0.3600 0.8700 0.6500 2.8000 0.8200 0.7900 0.6700 0.6900 3.1400 0.5500 0.6000 1.7400 0.8400 0.5300 1.0200 0.3700 0.7700 1.0600 0.9100 0.6300 1.9700 1.0800 1.1600 0.8800 2.0500 0.4700 0.8700 0.7900 0.6300 1.0900 0.4100 0.5900 0.4500 0.3600 1.0700 1.0200 0.4300 1.1400 0.7200 0.7400 0.7600 1.5800 0.5800 0.7400 2.2900 0.5600 1.2600 1.4900 0.5700 0.4700 0.8800 1.1400 1.2500 0.5200 1.0500 0.9400 1.7700 1.4900 1.5600 Asparagine 2 Asparagine 0.0800 0.1900 0.0500 0.1000 0.0500 0.1400 0.0800 0.1100 0.1500 0.0700 0.1000 0.1300 0.0700 0.0500 0.1900 0.1000 0.0900 0.0800 0.0700 0.1800 0.1300 0.0800 0.1600 0.0700 0.0900 0.0900 0.0700 0.1100 0.1200 0.1400 0.0800 0.0600 0.0900 0.0800 0.0700 0.1100 0.0800 0.0800 0.1000 0.0500 0.0800 0.0500 0.0600 0.0500 0.0800 0.0900 0.0800 0.0800 0.0900 0.0700 0.0900 0.0700 0.0600 0.1100 0.0900 0.1000 0.1200 0.1000 0.0700 0.0800 0.0500 0.1000 0.1200 0.1400 0.1200 0.1400 0.0800 0.0900 0.1100 0.0700 0.1100 0.0700 aspartic acid 1 Aspartic acid 0.1000 0.3400 0.4900 0.2400 0.4300 0.2500 0.3400 0.2500 0.1300 0.0400 0.1800 0.1400 0.2900 0.4000 0.1500 1.6800 0.1600 0.7500 0.3200 0.0700 0.1400 0.3800 0.1500 0.1100 0.4200 0.1100 0.4800 0.2000 0.0900 0.1700 0.1400 0.1300 0.4100 1.6600 0.1300 0.2700 0.1300 0.1600 0.0600 0.1300 0.6600 0.2900 0.1800 0.1800 0.0900 0.0900 0.0500 0.4100 0.2500 0.2300 0.3500 0.3600 0.1600 0.1700 0.1400 0.1700 0.1600 0.2800 0.1000 0.1200 4.8800 0.1700 0.2100 0.1200 0.2900 0.3800 0.0900 0.1500 1.0700 0.2000 0.1500 0.2100 aspartic acid 2 Aspartic acid 2.8800 8.9900 4.1200 9.9900 3.6200 9.9400 15.1200 10.9200 5.4400 1.7600 6.9400 6.3300 8.2100 6.8300 6.0200 4.9300 6.8600 6.8800 15.9100 1.2600 4.6500 15.2300 6.9900 4.4700 19.7900 2.7900 6.2900 7.3900 1.7400 5.4300 5.0900 5.4300 5.1000 7.0100 5.6800 7.3000 5.1700 4.9700 2.2600 5.1100 3.5300 3.0400 9.3800 7.5900 2.3000 3.5300 2.9100 14.9800 9.1400 7.9600 10.3800 11.2200 4.0800 6.7800 5.8900 3.2800 6.2700 10.9400 3.3900 4.7500 5.0100 4.8400 3.7500 5.5600 10 2.3400 2.7600 5.4600 2.3700 9.9900 6.9200 9.2300 asp-glu 4 Asp-Glu 0.3400 0.6800 0.7300 0.1900 0.1700 0.2400 0.3100 0.0600 0.3100 0.1400 0.0600 0.0800 0.0500 0.7500 0.1800 1.5500 0.3000 0.3100 0.4400 0.3400 0.2600 0.4900 0.2100 0.0700 0.1200 0.2600 0.2600 0.2600 0.1200 0.2000 0.0400 0.0600 0.4200 1.0200 0.0300 0.1800 0.1300 0.1500 0.0700 0.1000 0.1800 0.0800 0.1400 0.0700 0.1500 0.2400 0.2200 0.0900 0.1700 0.2900 0.2500 0.2200 0.2100 0.4000 0.2300 0.5000 0.2800 0.2500 0.2100 0.1600 1.9800 0.3600 0.4500 0.1800 0.1800 0.3400 0.0900 0.1000 1.2600 0.1600 0.1200 0.1700 Benzoate Benzoic acid 0.0300 0.0500 0.0300 0.0500 0.0200 0.0500 0.0300 0.0400 0.0400 0.0200 0.0300 0.0200 0.0200 0.0300 0.0500 0.0400 0.0500 0.0300 0.0400 0.0500 0.0400 0.0400 0.0400 0.0200 0.0300 0.0400 0.0200 0.2200 0.0400 0.0300 0.0300 0.0200 0.0300 0.0300 0.0200 0.0300 0.0300 0.0300 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0200 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 0.0400 0.0200 0.0200 0.0200 0.0200 0.0200 0.0300 0.0300 0.0400 0.0400 0.0400 0.0300 0.0300 0.0300 0.0300 0.0300 0.0300 beta-D-Galactofuranose 0.9900 0.9500 0.9300 0.3300 1.6700 0.4300 1.2000 0.6400 0.6900 1.3700 0.7900 0.5600 0.7600 0.8700 0.4100 0.2500 0.8300 0.6900 0.1300 0.7600 0.7900 1.0200 0.5800 0.5200 2.0200 0.7100 0.6600 0.6500 0.5400 0.6300 0.7100 0.7200 0.9900 0.7500 0.5200 0.9900 1.3200 1.0200 0.9100 0.8400 0.7700 0.7300 0.7100 0.5700 0.9500 1.1600 1.1700 0.8700 0.9000 0.6200 0.6300 0.6200 0.4400 0.9400 0.7200 0.6200 0.7700 1.0800 1.3600 0.6600 0.5600 0.6900 1.1900 1.3600 0.3300 0.6200 0.3500 0.5900 0.5900 0.6900 0.8100 0.9100 Bis(2-(Dimethylamino)ethyl) ether 0.1200 0.5900 0.4200 0.0100 0.4000 0.0900 0.3800 0.0300 0.1000 0.0900 0.0700 0.0600 0.0500 0.0800 0.1000 0.1000 0.5900 0.2200 0.1000 0.1600 0.1200 1.6800 0.1000 0.1100 0.6500 0.3600 0.0900 0.0900 0.0600 0.1400 0.0900 0.1100 0.0800 0.1300 0.3100 0.0800 0.0800 0.1100 0.7700 0.9000 0.7100 0.4900 0.6000 0.0800 0.3600 0.0500 0.0700 0.1300 0.3600 0.1200 0.2200 0.2300 0.1300 0.1900 0.3400 0.1900 0.2800 1.2500 0.2400 0.3000 1.4500 0.1600 0.1200 0.1300 0.1200 0.3200 0.0500 0.1500 0.1800 0.2500 0.1800 0.1400 Cadaverine Cadaverine 1.3500 0.6600 0.8500 0.8500 1.7300 1.1000 1.7700 1.2700 1.1400 0.7400 0.9400 1.4600 1.0500 0.6700 0.9000 1.6500 0.8700 1.8400 2.0600 1.6000 1.7200 0.6200 1.5000 1.0600 1.4500 0.9100 0.6800 1.0600 1.8000 1.0300 2.4700 0.8300 0.7700 0.8400 1.0500 0.9400 0.8000 0.7700 0.5400 0.5300 0.5300 0.5900 0.8200 0.7300 0.6100 0.6900 0.7100 1.0600 0.7400 0.6600 0.8400 0.7300 0.7800 0.7900 0.8800 0.7300 1.0300 0.6000 0.8900 1.0500 0.2700 0.6600 1.0800 0.8000 0.7600 1.0100 1.1500 0.8700 0.5400 0.9700 0.8800 1.0500 Carbamic acid Carbamic acid 10.9800 11.8300 6.5200 9.0300 4.0200 7.9100 6.1700 3.4000 6.1500 3.8200 4.2500 6.9800 6.5500 4.2400 7.0100 8.0600 7.5900 7.0400 10.3900 19.8800 7.0500 10.0500 5.6600 3.5300 8.8700 5 10.6000 9.6000 5.3500 8.2700 4.1400 8.8600 9.0900 12.6100 4.9100 6.6100 10.7600 23.0900 15.1700 11.3000 3.8700 5.0500 4.6600 5.1900 11.8500 2.1200 7.0200 11.9200 16.2400 14.8600 17.2000 21.5700 7.0900 7.8000 17.2500 15.1700 6.4800 16.2300 5.6800 5.3200 3.8800 6.7600 21.5000 19.4100 6.4500 6.5600 7.7500 13.6500 21.1500 15.4300 16.8400 21.9400 Carbonic acid Carbonic acid 0.0600 0.4200 0.3800 0.0100 0.2800 0.0800 0.2100 0.0300 0.1200 0.0700 0.0500 0.0500 0.0300 0.0700 0.0900 0.0700 0.4600 0.2000 0.0800 0.1500 0.0900 1.3600 0.0900 0.0800 0.5300 0.3200 0.0800 0.0600 0.0600 0.0900 0.0600 0.0900 0.0600 0.1100 0.2500 0.0400 0.0400 0.0700 0.6000 0.7000 0.6000 0.4000 0.4100 0.0700 0.3300 0.0400 0.0600 0.1000 0.2900 0.1200 0.1500 0.1700 0.0900 0.1800 0.2500 0.1600 0.2200 0.9600 0.2100 0.2100 1.0300 0.1400 0.1000 0.0700 0.0900 0.2800 0.0300 0.1400 0.1600 0.1700 0.1400 0.0800 carboxylic acid 0.4500 1.3400 0.4600 0.0100 0.5600 0.4200 0.5300 0.6600 0.2800 0.0100 1.3000 0.5000 0.0200 0.1900 0.3400 0.3400 0.2100 0.9700 0.5000 0.4300 0.5700 1.7100 0.5600 0.0100 0.0100 0.3800 0.3300 0.0100 0.4700 0.0100 1.1100 0.0100 0.1900 0.7600 0.6800 0.4600 0.0500 0.0400 0.0100 0.0100 0.0100 0.0500 0.9500 0.0200 0.0100 0.0100 0.0200 0.0600 0.4400 0.0100 0.0100 0.0100 0.7500 0.0400 0.0200 0.0100 0.0200 0.0200 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.1800 0.4100 0.0200 0.0400 0.0100 0.1200 Carprofen 0.3800 0.3100 0.4300 0.3600 0.3100 0.3600 0.3500 0.4000 0.3200 0.3300 0.4400 0.3200 0.4100 0.3500 0.3500 0.4300 0.3500 0.3900 0.3500 0.3900 0.3400 0.4000 0.3600 0.3200 0.3600 0.4000 0.4000 0.3500 0.3400 0.3600 0.4200 0.3700 0.3300 0.5100 0.2900 0.3400 0.4000 0.3900 0.3100 0.3500 0.4000 0.3400 0.3500 0.3600 0.3300 0.3500 0.3400 0.4500 0.3500 0.3600 0.3800 0.3800 0.4200 0.3700 0.3600 0.3500 0.3800 0.3700 0.3800 0.3900 0.4500 0.3400 0.3700 0.3600 0.3700 0.4200 0.3900 0.4000 0.3400 0.3600 0.4100 0.4100 Cholesterol Cholesterol 22.7500 41.9800 38.8800 29.8100 24.7700 26.6900 35.3900 22.6000 29.9500 26.1700 29.1300 24.7300 19.7400 23.4900 25 20.4600 57.0500 32.2000 17.1200 28.3700 23.1600 43.2800 21.1900 26.8800 46.2900 46.2900 18.9700 18.1600 24.4200 30.2400 26.1800 31.9900 29.8900 22.3600 28.2100 23.5400 23.7300 26.8200 33.5200 43.2900 37.2400 38.0300 40.6200 26.1900 41.5500 21.1000 32.9800 27.7300 39.3100 31.1100 28.3200 34.1300 42.8600 35.5300 27.4600 32.4000 31.5000 33.4400 34 37.9400 33.7800 36.5200 31.3000 34.4900 29.4300 44.2700 22.1900 25.3700 24.7800 21.5900 24.7800 28.1000 cis-9-Hexadecenoic acid Palmitoleic acid 0.1900 1.0700 3.2900 0.4300 2.8500 0.0800 1.4500 0.7500 0.2600 0.1700 0.5300 0.9700 0.4500 1.8700 0.1500 0.7100 0.5800 0.4500 0.5700 0.4700 0.1200 3.4300 0.6500 0.1400 5.4200 0.4400 0.6000 0.3600 0.3300 0.7400 1.1600 0.2400 0.6200 3.3900 0.3900 1.4100 0.1700 2.0400 0.3300 2.6400 0.9400 0.6200 2.7400 0.6100 1.1000 0.6000 1.5700 1.9200 4.0800 5.2000 0.5100 1.3600 0.2500 0.4800 0.3700 0.7300 1.0600 0.9100 0.7600 0.9500 1.0700 0.4500 1.1100 0.2000 3.5400 0.1300 1.0100 2.4800 1.0700 3.5800 0.4700 1.1800 citrate Citric acid 4.6100 5.0700 4.0500 5.3400 3.4300 3.1200 4.0500 3.0400 7.7900 3.0900 3.5300 2.3400 2 4.3700 3.6000 2.6300 8.0400 4.6900 2.7900 1.4300 2.9100 3.7200 2.0600 3.6900 1.8200 0.5400 4.2700 2.0900 5.4100 2.8400 8.8900 3.7800 2.9500 8.2200 3.1300 2.8500 3.8200 2.5000 2.1500 3.8800 1.4700 3.1400 3.0900 2.2200 2.2300 3.0900 0.9100 2.0600 2.2800 1.7800 5.4200 2.1400 2.1900 3.5800 2.3400 2.4700 2.9900 1.1000 1.4200 3.1400 1.9500 1 3.0200 2.6000 7.1700 3.5800 2.0200 3.6300 1.2700 2.6000 1.9900 2.0200 Cyclodecasiloxane Cyclononasiloxane 0.0100 0.0100 0.0200 0.0700 0.0100 0.0100 0.0600 0.0100 0.0100 Cyclononasiloxane2 1.2100 1.1800 0.9500 1.1300 0.4400 0.9000 1.9300 0.4700 0.7000 0.3600 0.8400 0.4200 1.4100 0.3900 0.7600 0.5000 1.8500 0.7300 1.1500 0.7500 0.7900 1.2200 0.8000 0.4600 0.6400 0.9400 0.8800 0.8300 0.4400 0.6900 0.8300 0.9500 0.3500 1.5400 0.5600 0.9600 1.3100 0.8900 0.6600 0.5700 0.6400 0.5600 0.9100 0.5500 0.6700 0.5600 0.3500 1.1700 0.8700 0.5100 0.8600 0.7000 0.7000 1.5600 1.0300 0.8900 1.1300 0.7600 0.8400 0.8700 0.4900 0.5200 0.6400 0.8500 0.8300 1.3800 0.5300 0.8700 0.6700 2.1100 1.2500 1.6700 Cyclotetrasiloxane 0.5500 0.4700 0.5500 0.5600 0.4500 0.5900 0.5100 0.5500 0.5600 0.5400 0.6800 0.4900 0.6400 0.5200 0.6300 0.9500 0.6300 0.5500 0.6600 0.6600 0.5800 0.5000 0.6300 0.4800 0.5400 0.6400 0.6700 0.6400 0.5700 0.5200 0.6900 0.6300 0.5200 0.9100 0.4300 0.5000 0.6900 0.5800 0.5000 0.4500 0.5000 0.5100 0.4500 0.5400 0.5100 0.5800 0.5000 0.7600 0.5000 0.5000 0.5500 0.5600 0.7000 0.6000 0.5400 0.5900 0.6500 0.4900 0.5600 0.6100 1.2600 0.5700 0.5900 0.6500 0.6500 0.7400 0.7400 0.6700 0.9500 0.6300 0.6300 0.6100 cysteine Cysteine 4.6000 3.8900 1.3200 2 0.9400 1.2800 6.0900 0.9200 2.2000 1.4100 2.5300 1.2900 3.5000 1.4500 1.3600 0.8700 2.1000 1.0900 5.2600 1.3300 1.7700 3.4800 1.2900 1.6800 1.6400 0.8900 2.5200 1.6700 1.0900 1.4200 2.9300 2.5800 1.3700 3.5900 2.6000 3.7300 2.8100 3.9600 2.7800 3 0.7600 1.1500 2.6400 2.0900 3.1100 1.9300 1.6000 3.0300 4.6800 2.8900 2.3500 2.7400 1.3900 2.5400 2.1600 2.6500 1.8100 2.3900 1.5500 1.4400 0.4700 1.4300 4.4100 2.5400 1.5400 0.8100 0.7300 2 0.8400 4.0400 2.7800 3.4500 d-2-Aminobutyric acid 2R-Aminobutyric acid 6.7100 5.4000 4.9500 4.0900 7.1100 2.3100 3.4300 2.8800 4.4200 7.3500 2.8900 7.7800 1.2800 4.8100 2.5800 5.9500 2.5000 4.0300 6.0200 9.9800 4.2600 6.3500 3.8400 2.5700 15.3100 3.4600 3.3300 4.0300 4.7300 17.2600 3.5300 3.3600 7.9600 7.6900 5.8400 6.8000 3.1700 12.6200 4.9600 10.2600 4.4000 3.8900 1.9900 4.1400 6.0100 2.8800 15.2200 7.4000 9.2800 9.5700 4.8100 7.4800 3.6700 4.8200 11.3600 5.9000 5.6100 11.5800 5.3300 5.4600 2.5800 13.6500 8.8700 3.5000 2.7500 5.3400 5.1400 6.2800 4.3100 11.2800 9.7400 7.1600 Decane N-Decane 0.9600 0.7600 0.4300 0.7700 0.3500 0.8000 0.8300 0.5900 0.6600 0.5300 1.0800 0.7500 1.0700 0.3600 0.8200 0.7900 0.8500 0.6300 0.7700 1.0300 0.6600 0.5800 0.7000 0.5200 0.5300 0.9200 0.9700 0.8700 0.8400 0.8500 1.1700 1.0100 0.6400 1.0500 0.4200 0.8400 1.0900 1 0.6200 0.4700 0.4800 0.7800 0.5000 1.0500 1.0400 0.6500 0.7700 1.1900 1.4500 0.6600 0.7800 1.1700 0.8800 1.1400 0.8300 0.6400 0.8700 0.6600 0.7300 0.7500 0.6200 0.7400 0.9700 0.8800 0.8000 0.8800 0.6000 0.9400 0.7900 1 1.1000 1.0500 dehydroascorbic acid 1 L-Dehydroascorbic acid 2.4100 4.6400 1.5800 2.4900 0.8300 2.2800 1.9900 1.0700 3.0200 1.0500 1.1800 2.0100 2.9000 1.3100 1.5400 2.0200 2.6100 2.1100 3.6200 1.9300 1.9500 2.6500 1.2100 1.1800 0.4700 2.7400 1.3200 1.7600 2.2100 1.7400 1.8800 1.6800 2.1000 1.3400 1.7700 3.8900 2.9700 2.5800 2.7000 2.4600 1.9400 2.0700 2.0700 0.9100 2.8800 1.2300 1.5100 2.2600 2.5900 1.6300 1.5900 1.6900 2.6100 2.1300 2.4700 1.7200 1.9400 2.1200 2.6000 1.1300 0.6700 2.6800 2.8200 2.0900 1.8300 1.0500 1.8800 2.2700 1.8500 2.3900 1.8300 2.7400 D-Fructose Fructose 0.4700 0.5200 0.7500 0.6700 0.6800 0.8600 0.7400 0.4900 3.1900 0.6200 0.3700 0.3600 0.3300 0.8600 0.3800 0.4900 0.6200 0.3900 0.8700 0.8200 0.4200 0.9700 0.5500 0.3600 1.2900 0.6300 1.3200 0.3000 0.3500 0.8200 0.5300 0.3200 0.5700 0.5300 0.7900 0.6500 0.5600 0.4300 0.6800 0.9000 0.4100 0.4800 0.4900 0.3600 0.4500 0.7100 0.3900 0.5000 0.4600 0.7300 0.7500 0.5800 0.3500 0.4700 12.5200 0.7600 0.4600 0.5400 0.8100 0.3700 1.0500 0.4800 1.3600 3.4200 1.9700 0.5700 0.2700 0.3000 0.4500 0.5400 0.5300 0.4300 D-Glucopyranose Glucose 1.0700 0.1600 9.9300 0.0800 0.1400 0.1000 0.2100 2.0400 0.2300 0.4300 0.3800 0.3000 0.3900 13.4400 0.1200 0.1500 0.8600 0.1100 0.0300 40.9700 1.7500 27.2700 0.1300 0.0900 0.2400 38.2500 0.2600 0.9100 0.8600 8.4000 0.3700 0.2500 12.6000 0.1400 0.0900 0.1800 0.3300 0.3400 1.2900 1.4000 0.1000 0.0900 0.2400 0.3600 0.1900 0.2600 0.3200 0.1800 0.3600 0.1200 0.3000 0.1500 15.2000 29.5000 0.1600 45.3200 29.1800 0.3400 0.2900 0.1900 0.2700 0.3400 0.5400 0.5700 0.1200 0.7500 0.0800 0.4300 0.5800 0.2400 0.3500 0.1500 Dihydroepistephamiersine 2.4000 1.1100 1.8800 0.9300 0.8500 1.6100 1.7300 0.4000 0.8600 1.0300 1.1700 1.4400 1.5100 1.3300 0.7600 1.1900 1.6000 0.5400 2.9000 0.6700 1.8200 1.9500 1.9900 0.6500 0.5300 1 1.6200 0.5800 1 1.3600 0.8500 2.7300 0.7000 6.3200 0.7600 1.2600 2.8100 1.6900 0.6600 1.1400 1.2200 1.6100 0.8800 0.9700 1.1400 0.9700 1.5900 1.9600 2.2900 0.9400 0.7200 0.8300 1.3600 2.4800 2.9500 3.9900 0.8600 1.9400 1.9100 1.3000 1 2.4000 0.9800 0.3700 0.8500 3.0100 0.8400 1.3700 3.0100 2.6200 2.1800 2.0600 Dipropylacetic acid 0.0300 0.0200 0.0100 0.0100 25.5600 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 44.2400 0.0100 0.0200 Docosahexaenoic acid Docosahexaenoic acid 0.2600 1.2000 0.9200 0.2900 0.5200 0.4200 1.2000 0.3200 0.2400 0.3300 0.7600 0.1900 0.3300 0.1800 0.4500 0.3300 1.0700 0.4900 0.5700 0.3000 0.6200 0.9100 0.2400 0.2100 0.5000 0.2100 0.5000 0.3000 0.3000 0.2000 0.7600 0.3500 0.2900 0.4400 0.2700 0.6500 0.1300 0.9200 0.3500 0.5500 0.5400 0.3500 0.6000 0.2700 0.2600 0.3900 0.1400 0.2800 0.3200 0.2400 0.4500 0.3000 0.3000 0.5500 0.4100 0.2000 0.4600 0.5500 0.1800 0.4400 0.7400 0.1400 0.3900 0.2700 0.5700 0.3800 0.2900 0.5800 0.3500 0.3000 0.3400 0.6600 Dodecanoic acid Lauric acid 0.0600 0.1700 0.2300 0.1500 0.1700 0.1300 0.1500 0.2800 0.0600 0.0500 0.1500 0.1500 0.0700 0.2500 0.0800 0.1300 0.1500 0.0700 0.1100 0.0800 0.0500 0.2200 0.1200 0.0500 0.4000 0.3500 0.1200 0.1500 0.1200 0.1000 0.1600 0.0600 0.0800 0.3200 0.0900 0.2000 0.0600 0.1400 0.1200 0.2000 0.1300 0.1200 0.1300 0.1600 0.0900 0.0700 0.2300 0.2300 0.1500 0.2900 0.0700 0.1200 0.0700 0.0500 0.0600 0.0700 0.1300 0.0900 0.1000 0.5000 0.1600 0.0700 0.1300 0.0800 0.1500 0.0700 0.1000 0.2000 0.1100 0.2600 0.1200 0.2200 D-Pinitol Pinitol 0.0100 0.0200 0.0100 0.0300 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0200 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.1600 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 D-Ribofuranose Ribose 2.1800 2.6700 5.3800 0.9900 4.7000 1.5300 2.0800 1.5800 2.0500 2.7500 2.0800 1.2500 2.1700 4.3900 1.0700 1.0600 1.7600 1.6800 0.5200 2.7000 2.2100 2.8700 1.5700 0.9300 3.2800 1.7600 1.3700 2.1900 1.5700 2.8300 1.4700 1.2700 4.6600 1.3200 0.8000 2.1400 2.3700 2.0300 1.3000 1.1100 1.9700 1.8900 1.4100 1.1600 1.6800 2.5200 2.7600 1.7300 2.7700 2.3600 2.3700 2.5600 1.3400 2.9500 1.5000 2.5200 2.2200 2.5600 1.6900 1.6300 1.1100 2.2200 4.8300 4.1800 0.9600 2.4100 1.2800 1.4500 1.6000 1.6100 1.6000 1.6800 ETA(Ethanolamine) 4.4800 5.3200 6.1400 6.0800 3.3300 6.8400 4.8100 2.5300 5.1500 3.1300 3.6600 4.5500 3.6000 6.6700 5.4900 10.8500 4.8500 4.2500 8.9300 4.4900 4.3200 8.4900 3.3400 3.2200 3.8300 3.8400 5.6800 3.1900 3.7400 5.3700 4.9900 3.6000 5.4100 12.1600 4.5000 7.3400 3.1900 6.0700 2.4700 3.2200 3.0600 3.5600 3.8400 2.7400 3.7800 3.5700 2.5300 4.5600 2.9100 5 6 3.6000 4.2800 3.4600 2.8600 4.0700 4.1700 4.4600 3.1700 3.0700 1.3300 3.6600 2.8600 3.2600 5.0700 4.2900 2.5400 4.7500 3.3400 5.7500 5.3900 5.1100 Ethanamine Ethylamine 0.0300 0.2000 0.1800 0.1200 0.0400 0.1300 0.0100 0.0500 0.0300 0.0300 0.0200 0.0200 0.0200 0.0500 0.0300 0.2200 0.1000 0.0300 0.0600 0.0500 0.7200 0.0400 0.0500 0.2100 0.0700 0.0300 0.0400 0.0200 0.0400 0.0300 0.0500 0.0200 0.0500 0.0900 0.0200 0.0300 0.0300 0.2600 0.2800 0.2600 0.1200 0.2300 0.0300 0.1000 0.0200 0.0100 0.0400 0.1200 0.0400 0.0700 0.0700 0.0400 0.0700 0.0700 0.0400 0.1100 0.3100 0.0700 0.1000 0.3700 0.0300 0.0300 0.0400 0.0400 0.0800 0.0100 0.0500 0.0700 0.0500 0.0400 0.0300 Ethylenediaminetetraacetic acid Edetic acid 0.0900 0.0800 0.0800 0.0300 0.0500 0.0800 0.0700 0.0500 0.0300 0.0200 0.0600 0.0800 0.0500 0.0100 0.0300 0.0300 0.0800 0.0800 0.1200 0.0600 0.0600 0.2300 0.0600 0.0600 0.0300 0.0100 0.0300 0.0700 0.0400 0.0600 0.0900 0.0700 0.0400 0.0200 0.0300 0.0700 0.2800 0.2300 0.2400 0.0800 0.0800 0.0400 0.2200 0.0700 0.1600 0.1000 0.0500 0.0600 0.1800 0.1100 0.0600 0.1000 0.0600 0.0600 0.0400 0.0100 0.1000 0.0200 0.0500 0.0500 0.0300 0.0300 0.1200 0.0700 0.0800 0.1100 0.0900 0.1800 0.0900 0.0900 0.1200 0.0900 Ethylenediaminetetraacetic acid2 Edetic acid 1.5100 0.4000 0.8600 0.1700 0.2000 0.6600 0.5700 0.1500 0.0900 0.0800 0.4400 0.1800 1.1500 0.0600 0.1600 0.0900 1.0600 0.1300 0.8000 0.5800 0.2900 0.4500 0.3900 0.2300 0.1500 0.1000 0.1600 0.8400 0.3500 0.3400 1.1600 0.6500 0.3900 0.0300 0.1400 0.8900 1.4300 2.3000 0.7400 0.1700 0.4700 0.2200 0.6200 0.2200 0.5000 0.3400 0.1400 0.4400 0.6900 0.3600 0.2000 0.4400 0.5100 0.5200 0.5100 0.3100 0.1900 0.1500 0.2600 0.2200 0.2800 0.1900 1.0800 0.4800 0.7100 1.2200 0.7600 1.5700 0.9200 0.5600 2.6000 0.4700 etrahydroisoquinoline 0.1100 0.1500 0.1300 0.2200 0.0800 0.1600 0.1200 0.1500 0.1800 0.1800 0.1400 0.0800 0.1500 0.1400 0.2300 0.0700 0.2000 0.1400 0.2200 0.2100 0.1900 0.2300 0.2400 0.1500 0.1900 0.2500 0.1200 0.2600 0.1800 0.1600 0.2400 0.2000 0.1600 0.0400 0.0800 0.1200 0.3100 0.1700 0.1300 0.1100 0.0900 0.1000 0.1000 0.1200 0.1300 0.1800 0.1400 0.3600 0.1600 0.1900 0.2100 0.1900 0.2000 0.1600 0.1400 0.1400 0.2700 0.1900 0.2000 0.2500 0.2200 0.2700 0.2600 0.2300 0.1600 0.2300 0.3900 0.0200 0.1700 0.4000 0.2100 Galactose Galactose 1649.8200 1603.2100 1781.7700 1038.3500 2021.3100 1225.1300 1785.7800 1398.4800 1529.6200 2041.2400 1732.1500 1146.9200 1635.0600 1734.5900 1294.7600 971.5800 1771.2700 1458.8900 411.8800 1878.1500 1633.5000 1753.9000 1489.8300 1083.8000 2458.6900 1714.2800 1391.2600 1711.8700 1302.9300 1403.2700 1633.3200 1617.6700 1840.6300 1485.3000 967.8700 1671.5600 2381.2700 1887.4600 1417.9200 1418.1300 1246.7300 1297.7400 1267.2400 1188.5500 1582.9400 1933.5700 1817.1400 2027.4200 1503.4500 1322.5400 1401.6600 1438.1500 1340.5900 1899.4000 1391.9100 1363.2200 1898.9200 1809.7100 1599.9600 1722.5000 1334.4200 1563.6900 2254.3000 2464.2400 1048.0200 1761.1800 1290.7100 1532.7100 1393.1500 1581.8600 1724.6000 1670.1500 Galactose2 Galactose 342.8100 339.7600 361.1500 146.3000 378.9500 185.9400 397.2500 243.2200 291.2400 409.2300 322.9500 194.5200 305.3000 354.4300 187.6500 129.0300 323.1900 263.1100 48.8000 334.3600 292.3500 361.1300 242.9000 174.7000 529.0100 305.3800 262.7500 297.1900 209.6500 257.8200 287.1100 299.5400 392.8400 288.7500 155.1100 360.9000 497.3700 389.0600 247.3400 248.0600 204.9200 212.3200 213.3100 198.2700 305.8000 380.1600 377.5800 364.8500 291.2700 235.6500 237.6100 244.4200 192.4100 381.0300 261.6600 240.1900 348.3400 393.3200 298.6500 313.2800 275.8800 286.6000 486.4500 522.0500 143.0100 274.6300 181.7200 255.8200 269.7000 283.2400 321.5700 314.0500 GAL(D-Galactose) Galactose 18.1900 18.6200 18.5900 7.4200 33.8700 9.3100 15.5900 24.3600 15.1600 10.0800 25.2100 18.1100 25.6800 13.3200 9.0800 9.9000 13.3600 25 3.0200 22.1700 13.6500 22.1400 10.9800 11.6100 85.9000 39.6300 13.0300 14.4100 8.7800 12.2700 19.2900 11.6900 21.7900 15.7300 15.5900 17.5800 24.9900 27.0900 14.6500 27.7600 22.9200 29.0400 15.7100 15.5900 28.4400 13.3000 26.6700 37.5800 41.2000 21.0100 19.0500 22.8300 12.6500 30.7100 17.7200 23.6700 20.5200 29.5400 15.5900 22.2600 31.9700 22.8000 31.7600 51.1900 9.2100 17.2400 10.2300 20.3900 21.1900 23.0700 29 28.1500 gluconate Gluconic acid 1.2700 0.3100 0.2000 0.1400 7.6100 0.1600 2.2400 0.1400 0.1300 0.1800 0.1600 0.7800 0.2300 0.1200 0.1000 0.0600 0.2800 0.1900 0.1200 0.1400 0.1400 0.2200 0.1400 0.0900 39.5300 0.0200 0.2400 0.1500 0.0900 3.9100 0.1500 0.1200 3.4600 0.0800 0.0900 0.1500 5.3700 10.0400 0.2000 1.1900 15.3500 3.4000 6.4800 0.0500 1.1600 0.0700 0.0700 1.0300 10.3600 7.9800 1.3000 7.1600 1.2300 5.0200 0.3500 9.7200 0.0900 1.5000 0.8700 0.1000 5.4000 0.2900 17.2800 12.7200 3.0500 5.7000 0.0500 0.1300 13.0200 0.4900 6.3700 2.7700 Glucose1 Glucose 1649.8200 1603.2100 1781.7700 1038.3500 2021.3100 1225.1300 1785.7800 1398.4800 1529.6200 2041.2400 1732.1500 1146.9200 1635.0600 1734.5900 1294.7600 971.5800 1771.2700 1458.8900 411.8800 1878.1500 1633.5000 1753.9000 1489.8300 1083.8000 2458.6900 1714.2800 1391.2600 1711.8700 1302.9300 1403.2700 1633.3200 1617.6700 1840.6300 1485.3000 967.8700 1671.5600 2381.2700 1887.4600 1417.9200 1418.1300 1246.7300 1297.7400 1267.2400 1188.5500 1582.9400 1933.5700 1817.1400 2027.4200 1503.4500 1322.5400 1401.6600 1438.1500 1340.5900 1899.4000 1391.9100 1363.2200 1898.9200 1809.7100 1599.9600 1722.5000 1334.4200 1563.6900 2254.3000 2464.2400 1048.0200 1761.1800 1290.7100 1532.7100 1393.1500 1581.8600 1724.6000 1670.1500 Glucose2 Glucose 251.0400 244.4900 270.7700 154.5900 307.3000 182.7600 273.3000 209.0200 230.9900 310.4500 260.9400 171.0900 246.5600 264.0600 192.1700 143.8000 267.2600 218.4500 60.4600 282.8900 246.5000 266.5000 223.1800 161.1500 377.5800 258.4100 209.7600 257.4900 194.4100 211.4500 245.3300 243.8900 281.5000 224.7200 143.5000 255.0200 362.5400 287.3100 211.6100 212.4200 185.9200 192.8600 189.4900 176.9400 239.2800 291.9800 276.2200 305.5000 226.9000 198.5100 209.9800 215.6500 199.2400 288.0600 210.0200 205.3500 287.4100 277.6900 242 259.5400 203.1700 235.5300 344.6000 376.5900 155.1100 263.4100 191.8000 229.7500 211.2200 238.4900 260.0100 252.4200 Glucose3 Glucose 2.1600 2.2200 2.3800 0.9300 2.9400 1.1500 2.6000 1.6400 1.8600 2.9900 2.0200 1.3400 1.8900 2.3200 1.1700 0.8000 2.0400 1.7500 0.3100 2.1500 1.8400 2.4500 1.5300 1.2200 3.9800 1.9500 1.6600 1.8700 1.3400 1.6900 1.7800 1.8800 2.5800 1.8000 1.1100 2.3200 3.2100 2.4600 1.7800 1.8000 1.4800 1.5500 1.5700 1.3600 2.1500 2.7000 2.6200 2.2800 1.9600 1.5300 1.5300 1.5600 1.2200 2.4800 1.6200 1.5300 2.2100 2.6200 1.8900 1.9600 1.7800 1.8200 3.2100 3.4200 0.9000 1.6900 1.1300 1.5900 1.7100 1.7700 2.0100 1.9500 Glutamic acid 1 Glutamic acid 0.2500 0.3200 1.1000 0.3100 0.4200 0.3100 0.3900 0.1700 0.1900 0.0600 0.2000 0.1700 0.2300 0.3500 0.1900 3.4500 0.4100 0.9200 0.7900 0.1900 0.1700 0.5000 0.1800 0.1300 0.2300 0.1300 0.7000 0.2200 0.1200 0.2300 0.2300 0.2100 0.3400 4.3500 0.1200 0.3300 0.2800 0.2800 0.1000 0.1300 0.8600 0.2800 0.1800 0.1600 0.1200 0.1400 0.1000 0.2600 0.2400 0.2700 0.4000 0.3200 0.1500 0.2800 0.2600 0.3000 0.1700 0.3100 0.1800 0.1300 5.4500 0.1900 0.4700 0.1600 0.2200 0.4300 0.1500 0.2000 2.0400 0.3400 0.2300 0.2700 Glycerol Glycerol 11.2300 44.0200 72.5300 27.4100 76.1200 10.4500 26.6700 31.7600 12.9300 17.6600 17.0800 16.3200 10.3400 124.0400 17.1500 23 30.7400 19.5400 22.0800 19.4200 7 57.1200 20.7700 8.3300 181.7400 18.4900 29.7100 10.1900 11.1800 21.1000 22.5400 17.6900 31.6200 83.7100 13.3400 36.6800 8.9200 102.1500 31.4300 43.5100 53.3000 180 54.9800 21.1600 23.3700 30.5400 21.1500 32.9300 56.0600 144.5500 24.3400 19.5500 21.1500 23.9400 48.1700 14.4200 33.1900 23.1100 19.1600 55.2600 48.8200 20.9200 54.7900 16 163.1700 123.6200 33.0900 90.6400 66.4400 50.9600 25.3300 28.3200 Glycine Glycine 2.6300 1.4900 2.9300 1.3200 1.4500 1.5500 1.3900 1.1000 1.3400 0.8300 1.3500 0.9100 1.8600 1.9200 1.4600 2.2100 1.7100 1.4600 2.3700 0.8400 1.3200 1.6800 2.8400 0.7300 1.0500 0.7600 2.8100 2.2700 1.0700 1.2100 2.2000 2.3400 1.5400 4.4900 1.2600 1.2500 1.7200 1.0600 0.6500 0.9900 1.4500 0.6600 0.6800 0.8900 0.7900 0.9800 1.6200 1.1100 1.6400 1.4100 1.3900 0.8500 0.9800 1.9000 2.5200 2.9300 1.0500 5.3000 1.1600 1.3000 9.2100 2.0400 1.4500 0.8600 1.1900 2.5700 0.9200 1.2900 4.7500 1.5200 2.2000 2.1100 Glycine 2 Glycine 189.1300 154.0100 160.7200 151.5500 102.4000 161.6900 166.6300 120.9500 136.8200 102.3600 147 140.0600 147.1500 133.2400 139.1900 155.6500 113.3400 142.0500 357.7700 69.0900 137.4500 142.4300 238.8600 95.6900 112.3200 58.4600 242.3000 169.3700 102.5300 123.7900 197.7600 227.2800 113.7700 225.0800 116.7300 147.3400 201.3100 154.9100 78.9000 95.7500 86.1300 78.1100 92.7200 101.1800 83.2800 128.5900 191.0800 139.2900 162.1200 174.9200 145 108.7500 102.6100 189.2700 137.9700 136.0300 89.2800 498.9300 119.5700 104.7500 95.2300 166.4100 128.5500 77.7000 135.9200 129.8800 100 146.9300 204.5200 159.7500 174.4300 240.3800 Glycolate Glycolic acid 0.1600 0.1900 0.1700 0.1900 0.1900 0.2600 0.1600 0.1500 0.2100 0.0900 0.1600 0.1000 0.2100 0.2000 0.2100 0.2000 0.2200 0.1200 0.2200 0.4800 0.1800 0.1800 0.3100 0.1000 0.1600 0.1200 0.2100 0.1700 0.1300 0.1300 0.2100 0.2400 0.1500 0.2400 0.1300 0.1700 0.1700 0.1800 0.1000 0.1100 0.1200 0.1300 0.1300 0.1200 0.0900 0.1100 0.2000 0.1500 0.1700 0.1400 0.1900 0.1000 0.1200 0.1200 0.1400 0.1700 0.1000 0.1100 0.1900 0.1000 0.1400 0.1200 0.1500 0.1300 0.1300 0.1500 0.1200 0.2200 0.2000 0.1100 0.1700 0.1500 Gly-Gly Gly-Gly 0.0400 0.0200 0.0200 0.0200 0.0200 0.0400 0.0400 0.0200 0.0100 0.0100 0.0600 0.0100 0.0400 0.0200 0.0200 0.0300 0.0200 0.0100 0.0300 0.0200 0.0300 0.0200 0.0300 0.0100 0.0100 0.0200 0.0400 0.0200 0.0100 0.0100 0.0500 0.0400 0.0100 0.0400 0.0100 0.0400 0.0500 0.0300 0.0100 0.0100 0.0200 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0600 0.0200 0.0200 0.0200 0.0200 0.0200 0.0100 0.0300 0.0200 0.0200 0.0200 0.0100 0.0100 0.0100 0.0200 0.0100 0.0200 0.0200 0.0200 0.0100 0.0600 0.0400 0.0500 0.0700 0.0600 Glyoxylic oxime acid 5.6500 13.8400 6.2100 6.2000 1.7200 6.2200 7.9000 2.0600 6.4900 2.4300 3.0300 2.1500 1.9200 6.9700 4.4100 8.5000 6.7000 2.9800 10.9500 5.4600 5.8000 8.7200 7.5300 1.4000 2.8600 5.1100 4.6100 7.5500 2.6400 4.5700 3.1700 3.9100 4.6400 6.0700 1.4700 4.3000 6.0800 4.3300 2.1300 4.4200 2.2800 1.8400 4.0400 3.5600 3.4200 4.7800 5.7100 4.9000 3.4500 4.9600 4.8500 4.2800 3.6800 8.9500 4.0200 8.6000 5.2500 14.0800 5.4200 4.4200 5.8500 4.8000 7.7400 4.8900 4.5900 4.0800 2.6900 5.3100 9.5900 6.4400 4.1400 4.7100 Guanine Guanine 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 Heptanamide 0.0300 3.9900 1.2600 0.4700 0.5000 0.4200 0.5000 0.1500 0.3600 1.1400 0.5200 0.0500 0.7400 0.1200 0.7300 0.0800 0.6400 0.6900 0.3200 0.1000 0.7300 1.2000 0.1200 0.1200 0.0800 0.1600 2.5100 0.0900 0.1600 0.0600 0.7600 0.2600 0.3300 0.1400 0.2900 0.2800 0.0400 1.1700 0.4800 0.6000 0.2100 0.2900 0.2400 0.0600 0.1300 0.5000 0.1000 0.0400 0.3700 0.0700 0.4900 0.0900 0.1300 0.5700 0.1200 0.0700 0.2800 0.2100 0.0400 0.0600 0.1300 0.0700 0.6500 0.1000 0.2400 0.0400 0.0900 0.1900 0.1600 0.0800 0.1800 0.1400 Hexadecanoic acid Palmitic acid 78.3600 107.8700 147.6700 61.4300 126.6300 50.9900 128.2600 76.3000 50.7700 41.9300 81.5600 65.4600 71.8300 167.5400 57.6200 73.5000 121.7200 59.0100 78.5200 75.8400 45.9700 145.6200 78.4400 34.7500 200.2300 75.4800 94.7100 73.9300 64.2600 71.8800 107.2600 62.0300 90.9500 140.2800 55.1700 121.0600 61.4800 184.6300 49.2700 80.8800 70.6800 128.1100 90.4600 64.2300 69.7800 62.4400 71.5700 146.3700 107.5100 166.5800 80.3900 98.4600 70.7700 69.5100 125.3000 63.0100 84.9800 99.3500 60.0100 122.2300 94.5100 73.5100 107.0600 66.3800 178.7500 131.5800 89.1800 151.9900 106.6000 166.8700 109.9000 123.5100 Hexanoic acid Caproic acid 0.4600 0.1900 0.2400 0.2700 0.1900 0.4800 0.4700 0.1800 0.1500 0.0900 0.6400 0.1400 0.4100 0.2200 0.2800 0.3100 0.2600 0.1200 0.3900 0.3000 0.3700 0.2700 0.3700 0.0900 0.1800 0.2700 0.4800 0.2800 0.1300 0.1800 0.5300 0.4400 0.1800 0.4600 0.0800 0.4500 0.5600 0.3900 0.1000 0.1100 0.1700 0.2000 0.1700 0.1300 0.1100 0.0900 0.1300 0.6300 0.2600 0.2300 0.2600 0.2800 0.1800 0.1000 0.3400 0.1900 0.2600 0.2400 0.1100 0.1200 0.0800 0.2000 0.1500 0.2100 0.2400 0.2000 0.1700 0.7100 0.4800 0.5300 0.7600 0.7000 HMB(3-Hydroxyisovaleric acid) 1.8300 0.5600 0.4300 0.4400 1.4800 0.4600 0.3900 0.4100 0.4200 0.2600 0.5900 0.7400 2.0500 0.4300 0.3300 0.7500 0.5000 0.4600 0.8900 0.8800 0.4300 0.7300 0.7800 0.2300 0.7200 0.3700 0.5500 2.3600 0.5600 0.8000 0.2900 0.3100 0.5400 0.6600 1.0700 0.4100 1.5900 1.8500 3.2700 1.3600 1.8400 0.4800 0.4700 0.4200 1.6900 0.3000 1.3700 0.5900 2.3700 1.4400 1.2300 2.7200 0.4100 0.6200 1.0500 1.2200 0.7200 1.1100 1.3400 0.7000 0.5900 0.4000 2.4400 2.9000 0.3500 0.7900 0.5400 0.6600 1.5800 2.1900 1.2900 2.3800 Hyb(3-Hydroxybutyric acid) 18.8800 16.4800 66.7700 15.3200 30.5900 8.3800 38.5600 101.3100 13.5900 10.7600 16.5700 130.4800 13.1900 21.9500 9.3000 28.3100 37.4500 44.8200 21.6700 39.9300 8.4700 50.8500 13.5400 6.4200 39.6300 40.6400 24.9900 12.7500 52.8500 23.5200 46.0300 8.4400 73.2500 56.7300 18.1300 11.5700 12.8900 29.7000 55.9400 55.6600 100 271.5200 10.0400 71.7900 70.3500 5.3400 93.8400 159.4400 65.4900 39.3900 175.3900 139.6900 21.9000 17.1800 13.9000 17.6200 23.2900 51.4100 14.5700 89.9400 25.5600 35.2800 54.2100 36.6500 10.2900 1184.2900 26.1800 110.1400 31 94.4900 27.4700 62.0700 Hydroxylamine Hydroxylamine 0.1500 0.1300 0.3200 0.1400 0.4200 0.1800 0.0900 0.4400 0.1500 0.3700 0.1700 0.3600 0.2600 0.2500 0.1900 0.1800 0.1500 0.3900 0.2100 0.3000 0.1300 0.1900 0.1900 0.3800 0.2200 0.2500 0.1500 0.1800 0.2700 0.2300 0.1600 0.1600 0.2700 0.1300 0.2700 0.1200 0.1500 0.1600 0.3300 0.1800 0.3700 0.3500 0.2200 0.3000 0.2900 0.3100 0.3100 0.1400 0.2100 0.2700 0.2600 0.2500 0.3200 0.2200 0.1400 0.1900 0.2300 0.1600 0.1600 0.1600 0.0600 0.2400 0.1600 0.1500 0.1900 0.2700 0.2200 0.1300 0.0800 0.1100 0.1700 0.1700 Hydroxyprogesterone 17alpha-Hydroxyprogesterone 0.0300 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0200 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0300 0.0400 0.0200 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0300 0.0200 0.0100 0.0500 0.0100 hypotaurine Hypotaurine 1.1200 0.7200 0.8900 0.5200 0.5000 1.0600 1.1700 0.2600 0.4700 0.4400 0.3900 1.2500 0.2000 1.0900 0.5600 1.1700 0.2900 0.3200 1.9500 1.3000 0.8400 0.6400 0.2100 0.4000 0.3700 0.0700 1.3300 0.3600 0.5100 1.3400 0.7200 0.3200 0.5900 2.9800 0.9100 1.2000 0.3400 0.6500 0.2400 0.4800 0.3900 0.4400 0.4000 0.2300 0.2900 0.3200 0.6100 0.7000 0.2100 0.5900 0.8200 0.7400 0.4500 0.2900 0.7900 0.6700 0.4100 0.2400 0.3600 0.2700 0.2900 0.5000 0.6500 0.2500 0.4100 0.5300 0.2300 0.2500 0.4600 1.3200 0.8500 0.8200 hypoxanthine Hypoxanthine 2.2500 2.2200 2.9200 18.6000 1.5800 16.1300 3.3100 1.4400 1.2600 0.6000 1.1900 4.4300 0.6500 1.7700 5.4300 1.8500 2.7300 1.1100 4.9500 1.6900 2.7800 2.9800 0.7500 0.8300 2.8900 0.6200 12.6700 0.3700 1.1700 2.3000 1.9500 0.5900 2.8700 4.4300 7.3900 2.1500 0.5400 1.0400 0.7800 1.3700 1.3300 0.7000 0.9000 0.5900 0.5700 0.3700 0.4000 3.5200 0.8600 1.5000 18.7700 1.2700 0.9700 0.5600 0.6500 1 0.6800 1.7000 0.5500 0.2500 6.2900 0.6400 0.5400 0.5600 10.4800 0.6900 0.7900 0.7600 1.5200 1.9200 2.7700 0.9900 Hyp(trans-4-hydroxy-L-proline) 3.9200 6.2600 2.0700 4.0400 6.6800 7.9800 4 2.0400 7.0900 0.8300 3.5000 3.0200 7.6600 3.0700 3.7500 1.5000 4.4800 2.3500 7.9200 16.6900 4.6800 2.2900 12.0900 2.9900 5.8100 0.6300 4.0500 4.0800 3.0100 1.6800 10.2800 7.1300 1.2700 2.9900 5.0300 4.9000 2.7900 4.5000 1.8300 1.4400 1.9000 2.1500 2.8600 2.2700 0.8600 1.8900 5.4600 2.8100 5.0600 1.2300 1.9100 1.6200 0.7800 2.4400 2.7200 2.4500 1.0300 1.5600 3.6800 1.8400 0.5700 1.0700 1.7100 2.4500 1.2200 1 2.4800 3.0900 1.3600 1.8600 2.5200 2.4300 iminodiacetic acid2 Iminodiacetate 0.7500 0.1800 0.2100 0.1600 0.0700 0.3200 0.5800 0.1200 0.1200 0.0900 0.6900 0.1000 0.6200 0.0800 0.1600 0.2000 0.4100 0.1400 0.5700 0.3200 0.2300 0.1600 0.1800 0.0800 0.1400 0.1000 0.4500 0.4000 0.1700 0.1700 0.6200 0.6400 0.2400 0.3300 0.0600 0.7200 0.6900 0.9800 0.1300 0.0700 0.0800 0.0900 0.0800 0.1000 0.1100 0.1300 0.1200 0.6500 0.1900 0.1500 0.1900 0.2000 0.2800 0.3000 0.7700 0.0800 0.1600 0.1700 0.1900 0.1500 0.0600 0.2000 0.3000 0.3000 0.3200 0.4200 0.5400 0.7400 0.3200 0.8500 0.9400 0.8800 Indolelactate Indolelactic acid 0.2800 1.6200 0.6200 0.2900 0.1800 0.2400 0.3600 0.0800 0.3900 0.0900 0.1900 0.1800 1.8000 0.2500 0.3200 0.3100 0.4100 0.3600 0.4300 0.3700 0.2800 0.5600 0.3100 0.2000 0.1100 0.1300 0.2200 0.3600 0.2400 0.1200 0.1800 0.2900 0.2600 0.3900 0.4600 0.5000 0.3000 0.8200 0.4700 0.2400 0.1400 0.1400 0.3100 0.0600 0.3800 0.1000 0.1000 0.1400 1 0.2700 0.3700 0.2700 0.1300 0.4200 0.1400 0.6900 0.1100 0.2200 0.1600 0.1400 0.1100 0.0500 0.5700 0.4400 0.1900 0.1800 0.0700 0.3300 0.2600 0.1900 0.2800 0.3200 IPA(Indole-3-propanoic acid) 0.0300 0.0200 0.1000 0.1000 0.0200 0.1800 0.1000 0.0200 0.5300 0.0300 0.0200 1.3700 0.0300 0.2100 0.0200 0.0300 0.0200 7.8000 0.1200 0.0900 0.0200 0.1100 0.0200 0.0100 0.2000 0.0400 0.3100 0.0100 0.0800 0.0500 0.0300 0.0300 0.5700 0.0300 0.0100 0.0200 0.0100 0.0300 0.0200 0.0200 0.0200 0.0100 0.0200 0.0100 0.0100 0.0100 0.0100 0.7900 0.0300 0.0100 0.0200 0.0300 0.0200 6.2700 0.0200 0.0200 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0700 0.0200 0.0200 0.0200 0.0100 0.0200 0.3100 0.0200 0.0300 0.0200 isocitrate Isocitric acid 0.0500 0.0400 0.0400 0.0300 0.0400 0.0300 0.0500 0.0300 0.0500 0.0300 0.0300 0.0300 0.0400 0.0300 0.0300 0.0300 0.0500 0.0300 0.0400 0.0300 0.0300 0.0400 0.0200 0.0300 0.0300 0.0200 0.0300 0.0300 0.0300 0.0200 0.0500 0.0400 0.0300 0.0400 0.0300 0.0400 0.0400 0.0400 0.0200 0.0300 0.0200 0.0300 0.0200 0.0200 0.0300 0.0200 0.0300 0.0300 0.0500 0.0300 0.0400 0.0400 0.0200 0.0400 0.0200 0.0300 0.0300 0.0300 0.0200 0.0300 0.0100 0.0200 0.0300 0.0500 0.0500 0.0200 0.0200 0.0400 0.0200 0.0400 0.0400 0.0400 isoleucine1 Isoleucine 31.3500 30.5100 17.2100 24.9000 17.6900 21.8900 33.0400 9.6700 30.4600 10.8700 17.9900 34.5800 14.5300 27.3900 22.8600 16.2800 19.6200 23.7600 17.2800 29.2100 21.1900 20.8700 13.0300 13.5000 38.7200 13.4800 18.0600 22.7200 20.0600 28.6700 15.1100 15.7000 21.9800 31.3300 24.9700 21.8800 22.5600 45.5700 28.7000 28.1900 10.1800 7.6900 15.5900 15.2000 35.1200 11.9500 49.2500 19.3900 61.1500 139.8900 74.1200 95.4600 16.1300 20.8100 13.1800 18.9000 17.8900 100.0700 18.2900 19.6900 7.2600 21.3000 8.3100 16.5500 13.8500 10.3100 14.1300 16.5400 43 81.6400 22.9700 180.9600 isoleucine 1 Isoleucine 6.9200 6.1800 8.1300 3.9400 7.0100 4.9900 6.5500 1.5400 5.8900 1.5000 2.7000 4.2800 3.4900 7.3700 3.5600 14.7100 4.8100 8.5900 4.8400 7.4200 4.3300 4.8600 1.9300 3.7000 4.4900 2.9900 8.4100 3.2400 5 5.0600 2.7500 4.5100 5.9000 21.6800 3.7100 6.0500 4.8700 5.3600 3.3500 3.6100 4.9000 3.3000 2.3900 1.4100 5.5700 2.1700 7.1900 5.4300 10.1000 14.8500 11.2400 15.0600 3.6500 4.2100 1.9900 5.1000 3.6100 20.1400 4.8200 3.6800 8.3800 4.6500 1.9100 2.2000 1.7600 4.7700 3.9300 2.7300 43.0800 10 3.8300 15.6800 isopropyl beta-D-1-thiogalactopyranoside 4.5700 5.9100 4.8100 1.9300 9.6800 2.3000 5.8400 3.6900 4.4700 8.6900 3.7700 3.3800 3.4700 5.0700 2.3500 1.4300 4.4500 4.1700 0.5500 4.4200 3.9900 6.5900 3.1600 2.9800 12.4400 4.1800 3.3300 3.6100 2.8500 3.5900 3.3700 3.5100 5.5900 3.6700 3.2400 5.0400 7.1700 5.2400 5.0400 5.4400 3.8400 3.9700 4.3800 3.3400 5.8800 6.9300 6.8700 4.3800 4.6400 3.4200 3.0600 3 2.1300 5.7200 3.0100 3.1600 4.5400 6.6800 4.2000 4.2700 4.0500 3.7900 7.4300 7.4000 1.5500 2.8700 1.7900 3.0300 3.6300 3.5900 4.1000 4.0900 isopropyl beta-D-1-thiogalactopyranoside2 23.5200 29.7700 15.5200 9.4500 40.7700 9.8300 33.3700 18.6700 23.0400 47.3600 17.7700 17.8100 16.3800 21.1100 12.2800 5.2600 24.7400 21.3900 2.2800 32.5200 19.3400 44.8800 15.2700 16.7500 70.1200 34.5200 18.8600 16.4900 13.2600 16.7100 17.6200 20.8100 23.4600 19.8000 18.9800 27.0700 42.2600 30.5100 30.6500 34.3100 17.2100 18.5200 22.9000 18.5100 33.4000 37.8300 35.9100 25.0200 20.8300 13.0900 11.8000 10.7100 15.6200 39.2800 16.4400 27.7500 34.5000 36.2700 22.8100 24.4400 17.9300 18.2400 30.5600 32.1200 7.3400 10.9200 7.3900 16.2600 17.8900 19.5800 23.6400 22.6100 Lactate1 Lactic acid 616.2200 775.1600 632.2200 1117.7800 469.6300 1087.5100 1151.7100 436.7000 678.4300 634.1200 396.7800 380.6200 467.4200 1010.9700 817.9100 1170.1100 992.4500 464.3500 1415.8500 1143.7100 735.5700 1046.0600 770.3700 498.7300 586.2200 424.1300 1027.7200 489.0700 448.3400 946.4400 771.6200 617.4100 633.8800 924.3100 611.8100 749.6400 591.3800 484.4000 447.6100 534.8300 232.6700 236.6600 404.6500 210.9800 404.7900 487.6600 246.5200 498.3800 274.3000 558.7600 753.2300 506.3300 534.4400 541.9100 597.1100 724.9100 424.9500 515.7900 573.7900 294.7200 625.2100 714.1800 1562.8500 516.7300 1154.1100 442.3300 316.7600 444.4600 463.5600 606.3300 599.5100 384.6400 Lactate2 Lactic acid 59.3800 80.0800 62.9500 118.1000 51.6000 112.8200 124.7400 44 67.5700 66.7900 37.2600 38.5100 44.3500 106.9800 80.9100 119.3200 100.7900 46.0900 154.1000 118.0100 72.3600 115.8700 76.0300 52.2400 60.4300 40.8100 107.0100 46.8000 43.8300 100.8700 74.9400 59.8600 63.1900 91.7100 69.2300 74.7800 56.9500 45.7600 47.6300 58.5800 24.1300 24.7500 43.9900 20.8800 40.9400 49.1700 24.1100 47.2500 26.6800 55.9200 76.5800 49.8700 52.0800 53.2400 57.5900 73.1900 41.0200 51.1100 56.1600 27.9200 60.7600 70.8300 175.9000 49.6300 119.0300 41.9600 29.7000 41.9100 43.8600 58.4900 57.4100 36.1700 lactobionic acid 3 Lactobionic acid 29.9700 38.6000 87.2900 12.4200 74.6700 18.8000 33.7500 24.3400 26.6300 40.3900 30.6600 16.5000 30.1300 67.7500 12.9900 14.6800 26.1000 23.6100 4.6600 40.2800 29.5200 43.5600 21.3600 12.0800 58.7000 26.4800 18.3000 32.9000 20.1200 40.7900 21.2600 16.5000 74.2000 20.1500 10.0400 32.4200 33.6800 31.8700 17.3700 16.0700 28.9200 27.1400 21.8400 15.1500 24.9000 36.8100 41.2200 25.7000 41.5200 37.2000 35.1600 38.7000 17.1100 42.2800 20.6500 37.0400 33.5200 38.9600 24.2300 22.0500 36.8100 29.8500 80.0700 72.8100 14.5200 35.1400 19.0400 21.2000 29.1400 24.5200 22.8100 25.6000 L-Altrose 1384.3300 1253.3300 1399.8500 876.9400 1472.5000 1030.7400 1434.7400 1080.4000 1236.2700 1497.5200 1457.9700 881.5500 1373.3700 1382.7300 1087.6900 871.4100 1445.2300 1142.7900 440.2600 1515.5300 1343.2800 1352.3700 1228.1800 837.9100 1760.1800 1385.5000 1172.2000 1413.5600 1045.4900 1107.8300 1386.2200 1350.8000 1458.8600 1254.8600 756.9100 1376.3900 1938.7400 1577.2700 1095.7300 1098.3500 966.1900 1003.9900 974.6100 917.6500 1197.5600 1462.3300 1380.4800 1690.9400 1177.8700 1052.8500 1113.3300 1148.1800 1105.0300 1518.2700 1179.1200 1103.8800 1521.1400 1402.1500 1293.5100 1397.9300 1076.0200 1275.4400 1786.4900 1963.6600 921.4200 1469.0500 1128.7900 1306.2600 1168.4100 1332.4700 1450.5100 1407.6700 L-Altrose 2 669.2500 635.7000 698.9000 422.9600 760.2100 492.0400 723.6500 525.1100 604.0900 769.9000 691.6100 428.5600 652.3300 690.5200 523.1600 413.5600 698.0300 555.1500 195.3000 735.3600 647.8300 682.9400 590.0900 404.3400 932.4700 671.6700 557.3800 675.4900 506.7600 542.5300 656.1000 642.3800 736.6000 596.7900 361.3700 678.2600 961.1200 765.9300 528.8900 530.4900 463.4100 481.8800 470.5400 444.0700 595.8400 731.4200 699.0100 804.1800 578.7500 512.0600 540.3400 556.9500 535.7200 751.7300 556.7800 536.2100 743.9500 719.5600 631.7600 679.3700 537.1700 617.3400 907.7800 990.6300 437.6100 697.9000 533.8400 615.2400 560.5000 631.1200 690.2600 669.9600 L-cystine Cystine 0.9200 3.8700 1.3500 2.9500 1.4600 2.2500 1.5700 1.7300 1.7400 2.0400 2.5000 1.7300 0.7200 0.5900 2.2300 0.9500 2.7100 2.7300 2.8500 0.7300 2.5000 1.4800 1.7000 1.3000 2.7900 0.4800 2.5400 6.1400 1.7700 1.8000 1.7200 3.0100 1.6800 0.8400 1.5400 1.4900 3.8800 4.3300 1.6900 1.3800 1.8200 2.4900 3.6400 2.0500 1.7100 2.7200 1.3800 2.4600 3.4500 1.3300 1.8200 0.7900 1.5800 4.0700 0.7700 3.0200 1.3000 1 1.1500 1.4300 0.2300 1.3600 3.3300 3.5800 0.7700 1.3600 1.9100 4.0900 1.4300 1.4900 2.9600 1.0600 L-cystine 2 Cystine 0.4800 1.1300 0.5400 0.2400 0.4000 0.4100 0.4600 0.3600 0.6700 0.3600 0.5100 0.4300 0.4300 0.4800 0.3300 0.2300 0.5300 0.7100 0.2700 0.1000 0.3600 0.6900 0.3400 0.3200 0.6700 0.2000 0.5900 0.6400 0.3800 0.4200 0.2800 0.5500 0.4700 0.3200 0.4800 0.4000 0.6000 0.7800 0.3400 0.4400 0.6300 0.8000 0.6900 0.4300 0.6100 0.4800 0.4700 0.2600 1.0700 0.4200 0.4500 0.2200 0.4000 0.7800 0.1200 0.4200 0.3400 0.3400 0.4100 0.3800 0.3000 0.3800 0.2000 0.3800 0.0500 0.1900 0.1600 0.7200 0.5700 0.2200 0.8200 0.2800 Leucine Leucine 15.1400 8.3400 14.5000 8.7300 11.6300 9.8100 14.4000 7.0900 10.9400 2.8900 10.2500 12.0400 8.4200 10.7600 7.6700 22.8800 8.0800 18.6800 11.9800 10.9000 6.8500 8.9400 5.6000 6.1700 9.2200 7.0300 12.3100 7.1900 9.3500 11.0100 4.2900 8.9000 10.8700 36.3800 8.0900 9.5500 17.6900 14.4400 7.6600 8.9800 16.3900 9.7800 6.4000 7.0900 12.5100 5.9000 16.5300 12.9400 20.5500 29.6600 23.7500 36.6000 9.0500 11.8900 4.8200 11.9200 8.8200 41.6800 11.9900 8.1100 21.7400 11.4100 5.7400 5.8500 5.3500 13.8500 9.3000 7.6700 72.0500 30.5900 10.0600 36.7400 L-glutamic acid 2 Glutamic acid 21.7600 31.5400 27.0700 55.3000 16.3300 39.4500 52.8200 26.0200 24.1900 6.1200 16.7100 23.6700 21.2100 26.0400 25.1100 20.9600 43.3700 33.3500 115.8400 12.6700 20.7000 67.7500 23.3500 21.9200 39.7900 7.3700 30.2600 25.4300 9.4200 21.8400 21.3500 17.3600 14.6800 70.5900 20.5300 29.6400 29.4700 16.1900 13.3300 18.9500 17.2000 9.5000 31.6100 21.3400 10.4600 20.4300 9.6900 23.0100 23.1600 32.5600 40.2100 34.5800 12.6300 27.8500 18.0400 15.5200 19.7200 33.6300 15.3800 14.0300 9.1100 11.8700 38.7300 11.8000 23.7200 8.0100 10.8200 13.1400 10.2400 33.6500 18.3500 29.6600 L-glutamine 3 Glutamine 107.0400 89.6000 65.2800 50.6500 68 37.6400 66.2700 28.8700 82.8600 71.8300 50.1300 106.3200 41.2900 73.1700 40.3600 27.5900 37.1100 49.2300 34.1000 31.2100 52.8800 94.8900 45.8800 33.7000 37.4700 30.7600 66.5500 30.6500 53.7700 72.4800 55.8300 62.9500 60.3800 43.4100 70.6100 73.0600 113.9700 58.3500 63.0600 80.8000 49.8400 61.6200 38.5300 62.7600 75.4200 104.9600 119.4200 79.5600 88.3800 65.4700 46.1900 51.2700 35.2300 110.7000 77.2900 49.1700 62.9700 106.1500 66.9500 101.4100 10.9200 116.9000 31.8100 26.2400 29.4300 30.9800 17.0400 57.8700 61.0700 78.9400 77.5300 45.0100 Linoleic acid Linoleic acid 4.1000 12.6600 17.6800 4.7500 18.9100 3.8800 10.5500 8.1000 5.6100 3.3900 6.0100 7.8600 5.4300 14.5500 3.8300 4.3000 11.8800 7.6900 7.6300 6.5900 3.7400 18.7100 6.6400 2.7900 35.3100 8.4500 13.3000 4.3300 4.8800 4.8300 6.0400 5.8300 7.1500 16.7500 7.2800 8.5400 2.1500 25.5200 5.5500 12.6000 12.5800 79.8400 11.5300 7.8600 9.8200 6.2200 7.4600 15.7000 14.6100 32.2200 8.3200 7.8400 4.7700 7.9500 23.9300 5.6100 11.9800 11.5700 5.5900 18.8800 11.1900 7.3000 13.2800 3.6400 27.7600 44 4.1400 25.3500 14.7100 19.0900 11.7200 9.5000 Lysine 2 Lysine 134.0500 68.6300 49.0100 56.2500 48.6300 62.5500 72.3300 29.4500 62.5500 52.5100 54.8900 72.7700 31.3900 67.1500 50.0900 41.6600 52.3800 42.9100 63.3400 30.7700 51.4900 76.8300 45.2000 30.8600 43.3000 29.3800 52.1000 48.9500 50.1100 66.4300 33.3200 71.2400 41.0600 53.7200 61.2500 69.1000 167.0600 122.8400 41.0400 71.3800 81.8400 56.9700 51.8700 59.7900 72.6300 61.4400 213.0900 87.2800 76.5900 141.1800 66.7000 82.3900 78.4900 77.3400 56.6900 73.6400 60.2700 200.2700 85.6100 56.2000 38.9600 147.5300 37.5800 41.0800 44.0100 45.5700 43.4800 59.5900 152.3600 121.8400 92.1900 135.9300 Malate Malic acid 0.1400 0.1300 0.2100 0.3400 0.2700 0.2300 0.2200 0.0600 0.1400 0.1000 0.0800 0.1400 0.0700 0.1700 0.1300 0.3800 0.1800 0.1600 0.9500 0.1700 0.1000 0.2700 0.1400 0.1100 0.1000 0.0300 0.1500 0.0600 0.1000 0.1500 0.2600 0.0900 0.1300 0.3200 0.2300 0.1200 0.0600 0.1000 0.1600 0.2200 0.0900 0.0800 0.1100 0.0400 0.1200 0.0800 0.1000 0.0800 0.0600 0.1100 0.1300 0.1500 0.0800 0.1000 0.1400 0.2100 0.0700 0.0600 0.0900 0.0900 0.1000 0.1000 0.2000 0.0800 0.3300 0.1500 0.0600 0.1000 0.0800 0.1500 0.1100 0.0600 Mannitol Mannitol 0.3300 2.9600 0.4800 0.2200 1.5300 0.2400 0.2700 0.8800 0.4000 0.2100 3.3600 0.1600 30.6400 0.3900 0.2200 0.3800 0.3400 12.9700 0.4000 0.3700 0.4600 0.5700 0.4900 0.3800 4.2800 0.3200 12.1900 0.4800 0.1700 0.3500 0.3500 0.8700 0.5200 0.2900 0.2800 0.3800 0.3100 17.7400 9.9600 0.2400 16.5500 0.3400 0.4800 0.2100 1.3200 0.3000 2.5800 0.6500 33.4100 0.5800 0.4200 0.5800 0.2300 16.2100 0.6300 0.7900 0.4500 1.6400 1.4200 0.8000 1.8000 1.0400 12.9000 43.8700 12.9800 0.2000 0.2300 2.5600 6.6200 0.4000 1.6600 0.4400 Mannose Mannose 11.3300 11.3500 24.4500 3.7000 15.1700 3.8900 13.0200 10.9000 9.1200 18.4100 7.5500 7.2400 7.0800 33.4600 4.8700 2.2600 11.1500 8.0400 0.9000 80.2500 10.7600 62.8800 5.9700 6.3300 25.8600 80.9700 7.6700 8.2100 6.7700 21.3800 7.4400 8.3700 33.8000 7.7600 7.1500 10.6100 16.5400 12.1400 13.6800 15.4400 6.4600 6.9800 8.8800 7.5500 12.6500 14.5500 13.8200 9.7300 8.2900 4.9900 4.9400 4.2500 33.4100 71.0700 6.5300 89.7000 68.8600 14.2800 9.0700 9.4600 7.2500 7.5200 12.5600 12.9400 2.9500 5.5600 2.9400 6.9400 7.8700 7.8000 9.6000 8.8400 Methionine 1 Methionine 0.1700 0.1400 0.3800 0.0900 0.3400 0.1000 0.1300 0.0300 0.1200 0.0900 0.1000 0.0900 0.0800 0.3300 0.0600 0.4600 0.0700 0.2600 0.1100 0.1600 0.1400 0.1600 0.0500 0.0500 0.0600 0.1000 0.2500 0.0700 0.1400 0.2200 0.0700 0.1000 0.2200 1.0400 0.0900 0.1800 0.1100 0.1800 0.0500 0.1200 0.3000 0.2300 0.0600 0.0700 0.1500 0.0900 0.1000 0.1300 0.3600 0.2000 0.0700 0.0700 0.1400 0.1300 0.0700 0.2000 0.0800 0.2500 0.1300 0.0700 0.4100 0.2000 0.1000 0.0400 0.0700 0.1900 0.0800 0.0900 0.9500 0.1300 0.1500 0.1300 mono-Methyl phosphate Methanolphosphate 1.4000 1.7300 2.1700 1.2800 1.5400 1.2000 2.6000 1.6100 1.0400 1.8800 1.6500 2.0500 1.0800 0.8200 0.9700 1.6200 2.0200 1.7000 1.7400 1.9800 1.2300 4.3300 1.2800 1.9600 2.3800 1.4600 1.0800 1.2300 1.9700 1.9600 1.2100 1.5100 1.9100 1.9100 1.8100 1.4000 1.3200 2.5800 1.9700 3.5300 1.7900 2.3700 2.5800 2.0400 2.5400 1.5500 2.5700 1.8200 2.6600 1.8500 2.0500 2.3700 1.5500 2.0900 1.5000 0.9700 1.1200 2.2900 1.1700 1.4600 1.1900 1.3500 1.1400 1.4200 1.4500 2.2200 1.0800 1.8500 2.2300 2.3500 1.6800 2.3500 Myo-Inositol Myo-inositol 8.9900 22.8800 33.7300 11.5400 8.0700 8.0700 12.5600 5.0400 7.6700 9.9300 6.5100 11.0700 11.6500 13.6000 6.7200 12.5500 6.2100 11.2000 16.5200 21.0900 9.2800 18.6000 4.3700 3.9100 11.4300 5.1800 8.1700 16.0800 6.3900 8.8600 7.8200 6.8400 16.2500 18.1500 9.0100 20.0700 8.8900 15.2900 9.7600 9.1800 5.3400 4.5500 6.1900 3.8400 5.5000 4.4800 4.9300 5.5200 6.5300 8 18.4000 5.2100 6.0400 8.4400 5.4600 12.4600 5.8700 6.5300 4.8000 3.8600 7.3600 4.1400 16.3900 6.8700 5.9900 8.2700 3.6100 8.4500 8.6900 6.3600 6.4900 5.7600 N-(2-Acetamido)iminodiacetic acid 0.1300 0.3000 0.1100 0.1800 0.0500 0.1800 0.1100 0.0500 0.2200 0.0300 0.1100 0.0600 0.1300 0.3100 0.1900 0.0500 0.1300 0.0600 0.1500 0.1100 0.1600 0.1300 0.2300 0.0500 0.0100 0.2300 0.0400 0.1500 0.0800 0.0700 0.1400 0.1100 0.0900 0.0100 0.0300 0.1300 0.1800 0.1900 0.0700 0.0400 0.0600 0.0500 0.0800 0.0500 0.0600 0.0600 0.0500 0.1300 0.1200 0.0700 0.0600 0.0900 0.0800 0.1000 0.0800 0.2900 0.1900 0.1000 0.2500 0.1500 0.0700 0.1100 0.2500 0.1600 0.1500 0.1900 0.1300 0.1600 0.1000 0.1300 0.1600 0.1100 N-(6-Quinolinyl)phthalimide 0.1200 0.4200 0.3500 0.1300 0.3800 0.2700 0.0900 0.0400 0.2300 0.0200 0.0700 0.0600 0.1300 0.2700 0.1000 0.5000 0.1400 0.1500 0.2100 0.9600 0.1600 0.1300 0.3500 0.0400 0.1100 0.0400 0.1700 0.1700 0.1200 0.1000 0.1300 0.0800 0.1500 0.3000 0.0600 0.1200 0.0700 0.0900 0.0500 0.0400 0.2200 0.1300 0.1000 0.0600 0.0300 0.0700 0.1700 0.0800 0.2100 0.0500 0.1000 0.0800 0.0300 0.1500 0.0700 0.1900 0.0500 0.0500 0.1300 0.0700 0.5900 0.0400 0.1200 0.1200 0.0400 0.1500 0.0700 0.0900 0.4500 0.0500 0.0500 0.0500 N-acetyl-D-mannosamine 2 N-Acetyl-mannosamine 496.9000 484.6400 531.3500 305.5300 596.1000 357.3800 546.9200 396.8400 452.3000 600.5800 511.3000 323.8700 482.5700 520.9900 378.5800 294.9100 520.6600 418.8000 137.0100 551.4300 480.6900 523.5800 433.7500 305.4500 734.3500 503.0800 411.7100 501.9200 375.0400 406.6800 479.5600 475.5400 560.8900 441.0200 273.3600 508.2800 724.3800 571.2700 407.1300 408.0900 354.6900 368.6000 361.6800 335.6700 459.5400 566.0500 537.6200 597.0100 438.9900 381.0300 402.1100 414.2400 390.7900 566.3300 410.0300 398.5200 556.8800 550.3700 471.4400 505.1400 403.1100 458.5900 692.8900 753.4900 314.5000 512.5800 384.9500 450.8700 416.4800 465 510.3700 493.7100 N-Ethyl-2-phenethylamine 4.7400 1.6500 1.1300 1.8700 1.4600 1.2200 1.9100 1.1300 1.7500 0.4700 1.3900 1.5600 1.3800 0.9800 1.3200 3.7300 1.9300 1.7100 2.9500 3.4100 1.2000 0.9400 1.0200 1.0600 1.1000 1.6100 1.5200 1.4300 1.4300 0.6800 2.1300 1.4000 0.6700 27.3000 0.9000 1.6700 2.6100 1.4400 1.0200 0.6600 1.9100 0.6100 0.7800 0.7300 0.5900 0.4900 0.6800 1.3400 0.8600 0.7700 0.9500 0.7700 0.9500 1.4900 1.3700 1.5300 0.8400 0.9700 0.6600 1.5600 0.1700 0.8900 0.8000 0.9000 0.5200 1.5500 0.7900 1.4500 1.2300 3.0600 1.3100 1.0500 N_N-bis ethanamine 4.6500 2.9900 4.5500 2.6700 1.4900 4.0600 3.3500 1.3200 1.2100 1.1400 3.0400 1.5400 3.7300 0.6300 1.8200 2.9800 4.3200 3.2400 3.1800 3.7700 3.0300 3.3500 2.8300 1.5900 1.8700 0.9300 2.9900 3.4500 2.5100 2.9800 3.7300 3.0900 2.5200 2.6900 0.9500 4.2100 4.8000 5.8000 2.2300 1.6800 3.0700 1.4800 2.4200 1.5400 2.2900 2.6500 1.6000 3.7800 3.3700 2.2600 2.5200 3.4900 4.5200 3.3700 3.2800 0.7100 2.9000 2.0600 1.5200 2.9500 2.2600 1.8800 5.6200 3.4300 4.0900 4.9700 3.9500 5.3600 5.6100 5.3200 6.0500 4.4900 N-N-cyclohexylsulfamate 1.3900 3.6900 3.3700 3.3200 1.5900 3.2700 1.3500 1.9900 3.1800 2.8300 1.8700 1.5500 1.3500 2.0200 2.4400 6.8400 3.5000 2.6700 1.9400 2.6800 3.1000 3.3800 3.0900 1.5900 1.5000 2.9300 1.3200 3.9900 2.8800 3.6600 1.4400 1.7100 3.1400 2.1100 1.4500 1.1900 4.4500 1.3200 2.3200 2.9100 3.2500 3.1500 3.5700 3.4700 2.9800 4.7500 3.2200 3.6100 2.3500 2.1700 2.9200 2.5000 3.4100 5.0500 0.7700 2.8400 3.5900 1.9800 2.9900 3.3400 1.5600 1.5500 4.0400 4.4400 3.0500 3.2100 3.0200 3.6100 2.7200 3.2800 2.0700 2.1900 N_N^_o-Tris-tryptophane 1.6100 2.1000 0.9900 0.5000 0.6100 0.7800 1.2200 0.5900 1.8000 0.6300 0.9700 0.4300 1.1400 2.5400 0.7700 0.9200 1.1100 0.9100 0.6600 0.7400 0.8300 2.1300 1.1700 0.6600 0.6000 0.8600 1.3500 0.9000 0.7200 0.6800 0.6300 1.0200 0.6300 2.5100 1.0100 0.9300 1.1900 1.2200 0.6900 1.0500 0.7500 0.5000 0.8500 0.7300 1.1200 0.6900 0.8600 0.4900 2.0200 1.7700 1.1800 1.2900 0.4800 0.8400 0.7200 1.4100 0.8100 2.4500 1.4400 0.7500 2.8500 0.7300 0.5000 0.6200 0.4300 0.7800 0.3700 0.9000 3.1600 0.8600 1.0300 1.7100 Norleucine Norleucine 66.4300 45.0700 38.5200 53.3200 32.9900 38.4600 44.2200 45.2700 55.7400 25.6500 51.7600 66.3300 35.9600 46.2700 50.5600 28.8700 35.4900 54.1500 37.3100 46.2200 29.3700 45.3900 45.1300 24.4500 77.5500 33.0400 23.0900 58.9200 39.5100 59.1300 29.9300 31.3800 48.6400 46.1500 47.6300 31.4900 68.7600 96.2300 51.3400 68.3600 35.7700 19.3000 37.9800 61.8400 77.6300 35.6200 122.2100 41.7200 125.2000 252.6000 154.8200 194.2400 43.7700 58.0100 29.6700 43.9400 47 159.6700 38.5000 49.3600 17.5600 61.0100 25.9500 44.6300 40.4800 36.7400 30.4400 42.7700 66.7700 131.0800 54.2100 324.3800 n-Tridecanoic acid Tridecylic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 N-Trimethylsilylmethoxyamine 1.9100 3.8800 4.4100 2.8500 1.8000 3.4100 1.9100 1.4400 3.4700 1.8300 2.1600 1.2900 1.7300 3.1600 2.3200 17.9200 3.6800 3.6000 2.3700 3.7100 3.2900 2.9600 3.0800 1.0900 1.2700 2.9200 2.2600 3.5600 2.7000 3.7900 1.4200 2 3.9700 8.3700 0.9400 1.6300 4.6200 2.0400 1.8500 2.2400 4.0200 2.7800 2.1300 2.5000 3.0100 2.6900 3.0700 4.1000 2.4800 2.8800 2.8500 2.8900 2.9200 4.4400 1.2000 4.5300 3.2700 2.8200 3.6700 2.9400 61.8600 1.7400 6.1400 4.8800 2.4600 4.5800 2.9900 3.3700 23.5200 3.8400 2.6200 2.9000 Octadecanoic acid Stearic acid 10.6800 16.5800 19.3100 13.3900 17.3800 10.2500 21.5300 14.2300 9.9700 6.7500 15.4700 10.9200 15 15.0100 12.7200 10.3200 22.3700 11.1100 11.5400 13.0600 9.0300 20.3300 12.5800 8.4400 22.8400 10.9200 16.2000 13.5900 11.7400 9.6300 15.7100 13.8600 13.2600 17.0700 11.7800 13.4300 9.2300 15.8300 10.2400 12.4100 14.0900 26.3400 12.2300 12.9100 10.9100 9.6300 9.3800 17.4300 15.3900 12.5200 12.4100 13.5500 10.3300 11.6000 16.4100 8.5400 13.5000 14.6400 8.6700 17.5400 11.2700 9.5000 14.3200 10.0300 15.0700 21.8800 10.7100 17.2800 13.0100 15.5400 13.5800 11.7200 oleic acid Oleic acid 0.2900 0.9000 1.2500 0.3400 1.3500 0.2700 0.7400 0.5700 0.4000 0.2400 0.4200 0.5600 0.3800 1.0400 0.2700 0.3100 0.8400 0.5400 0.5400 0.4600 0.2600 1.3400 0.4700 0.2000 2.5200 0.5900 0.9400 0.3100 0.3500 0.3400 0.4300 0.4100 0.5100 1.1900 0.5100 0.6100 0.1500 1.8200 0.3800 0.8900 0.8900 5.6500 0.8200 0.5600 0.7000 0.4300 0.5300 1.1100 1.0400 2.2900 0.5800 0.5600 0.3400 0.5600 1.6900 0.4000 0.8500 0.8200 0.3900 1.3300 0.8100 0.5100 0.9400 0.2500 1.9700 3.1000 0.2900 1.7900 1.0400 1.3400 0.8200 0.6700 OMV(3-Methyl-2-Oxovaleric acid) 1.7200 2.1800 1.3600 1.3900 1 1.0700 3.7300 0.5500 1.5900 0.7700 1.1800 0.9400 1.1000 1.7500 1 2.3000 2.6600 1.2200 1.7500 2.2000 1.0700 2.5700 1.0700 0.9700 2.0100 1.4800 0.9700 1.4900 1.0500 1.5000 1.0600 1.2900 1.6500 2.1600 1.1300 2.2400 1.4100 1.8900 0.9400 1.0800 0.4400 0.7100 0.9400 0.4900 1.4600 0.8200 1.2700 1.3100 1.4700 1.7600 1.7100 2.5800 0.9000 1.2500 0.8900 1.2400 1.1300 1.8500 1.1300 0.6400 0.9800 1.1400 1.0900 0.8700 0.6700 1.4500 0.8300 0.8700 1.9200 1.8200 1.3000 2.6400 Ornithine Ornithine 0.5200 0.5000 0.5400 0.2900 0.2200 0.5700 0.5900 0.4700 0.4700 0.2300 0.2300 0.5600 0.3400 0.7400 0.4500 0.9400 0.6100 0.5200 0.8400 0.4400 0.2700 0.5700 0.3400 0.1500 0.3700 0.1900 0.6100 0.2600 0.3000 0.5600 0.3200 0.5300 0.4300 1.3500 0.4800 0.3100 0.3900 0.7400 0.2000 0.6400 0.2600 0.2200 0.2800 0.2500 0.5800 0.2400 0.6700 0.4400 0.8100 1.1900 1.0600 1.5800 0.4000 0.3900 0.5700 1.3400 0.2600 1.1300 0.5400 0.2900 4.2200 0.5900 0.3500 0.3800 0.4800 0.4000 0.2000 0.5200 3.1900 0.9200 0.6400 0.8800 Ornithine2 Ornithine 42.7800 34.7200 27.4900 43.0900 16.5900 41.4400 56.5000 46.3200 37.8000 19 19.8200 54.3000 29.4800 38.4700 34.9000 32.6100 39.3800 30.6400 74.6100 34.7400 20.3200 40.2200 22.0500 13.4900 31.6400 9 54.1200 19.6800 18.9200 41.9300 26.1500 44.6500 25.5400 65.6500 56.8700 29 31.9800 71.9800 24.4000 68.7400 16.5600 15.8900 29.7600 20.6000 44.1800 18.9200 57.7600 36.4400 58.5000 96.0900 93.3000 119.1900 24.6500 24.9400 51.1400 68.4600 16.4700 88.4600 39.1800 16.7100 16.8000 38.6800 24.8500 29.9900 39.5600 15.9500 14.3200 42.4100 78.6400 101.5100 58.5700 91.0400 oxalic acid Oxalic acid 0.8400 0.8900 1.7900 1.1600 0.3700 1.1900 0.6900 1.2900 0.6600 0.4500 0.9200 0.5300 0.5400 1.0500 0.9100 0.7000 0.6700 0.5600 1.9200 0.8200 1.2100 0.9800 0.7400 0.3100 1.0400 0.4800 0.4400 1.6300 0.5700 0.7400 1.0900 0.6700 0.6600 0.5400 0.4900 0.7500 0.6400 0.7100 0.7000 1.0300 0.4400 0.7100 0.6500 1.4300 1.1800 0.4400 0.5400 0.5900 0.6100 0.5000 0.6300 0.7500 0.4800 0.6400 0.6200 3.0200 0.4500 0.4300 0.5700 0.4500 0.0500 0.5300 1.0100 1.0500 0.7000 1.5300 0.7000 0.6400 0.5100 0.8400 1 0.5900 oxalic acid 2 Oxalic acid 56.5500 135.0500 105.1300 121.8800 43.8600 116.1100 51.4000 57.1700 120.9900 75.7100 65.5900 50.7000 51.5100 101.1200 98.3400 258.8000 130.9000 88.6700 76.8800 114.7400 112.1000 104.2400 117.0500 42.9900 51.6800 106.4600 57.0900 157.1600 92.2200 115.8600 55.4200 69.6200 112.8000 126.5300 38.3200 47.6600 169.2400 71.9200 71.7200 83.4600 76.8100 73.3100 80.7900 93.5100 98 122.2300 100.9800 146.8800 86.4700 86.4200 110.7500 101.1600 113.5000 158.3500 38.8600 127.5700 132.6000 88.8700 120.6100 119.2200 246.6500 63.3700 180.4900 193.7000 112.2600 123.2200 117.4700 140.4600 172.3400 117.2000 95.6200 105.4100 Pentanedioic acid Glutaric acid 0.4700 0.2200 0.4900 0.2500 0.2800 0.2500 0.9700 0.1800 0.2100 0.1900 0.1000 0.1500 0.1000 0.3400 0.1600 0.4200 0.5600 0.1700 3.6300 0.2900 0.1700 1.2700 0.1900 0.2400 0.2100 0.0900 0.1900 0.1900 0.0800 0.1800 0.1800 0.2800 0.1300 0.6500 0.2600 0.2600 0.3600 0.2200 0.2900 0.2400 0.2100 0.1600 0.2800 0.1200 0.2500 0.2300 0.1600 0.1400 0.1100 0.2400 0.1300 0.2200 0.1400 0.1800 0.2800 0.3200 0.1800 0.2100 0.1700 0.1600 0.1700 0.1700 1.4500 0.1100 0.1700 0.1200 0.0900 0.1900 0.2000 0.3700 0.2000 0.1800 Pentasiloxane 8.8800 6.5700 11.6100 4.1200 8.9500 5.9400 8.1400 5.2100 6.7000 5.4000 8.3900 4.9300 6.0300 7.3400 6.8900 5.7700 5.5600 5.7400 6.6100 4.7200 5.5500 6.7000 5.3700 3.6400 6.5500 4.4600 9.2100 5.3400 5.5100 7 7.3700 6.3700 8.2100 8.8300 4.4300 5.9100 7.6900 5.9400 4.3000 4.8600 10.7200 10.0500 4.1600 5.4000 5.1600 5.9000 5.2600 6.8900 7.9000 6.7800 7.7500 5.8300 5.8000 7.3800 5.3500 6.8000 8.0900 5.7300 5.0500 5.5900 6.0400 6.3500 6.5900 6.2000 4.7900 17.9600 4.5200 6.3200 5.8400 7.8300 7.5400 8.4200 Pentasiloxane2 0.0400 0.0400 0.0600 0.0900 0.0400 0.0700 0.0400 0.0500 0.0700 0.0400 0.0500 0.0400 0.0400 0.0400 0.0300 0.0500 0.0500 0.0400 0.0500 0.0600 0.0400 0.0400 0.0500 0.0300 0.0500 0.1000 0.0400 0.0500 0.0500 0.0400 0.0700 0.0500 0.0400 0.0300 0.0400 0.0300 0.0500 0.0300 0.0400 0.0300 0.0400 0.0600 0.0300 0.0400 0.0500 0.0700 0.0400 0.0500 0.0500 0.0300 0.0500 0.0700 0.0600 0.0600 0.0500 0.1500 0.0600 0.0400 0.0400 0.0400 0.0400 0.0500 0.0400 0.0500 0.0500 0.0500 0.0600 0.0400 0.0300 0.0400 0.0400 0.0400 Phenylalanine Phenylalanine 54.1100 60.7500 44.2700 35.6700 45.8000 64.3700 69.0400 41.2300 35.7500 19.5700 35.8700 39.5400 29.1800 42 52.5300 27.3300 41.9800 42.1200 98.1800 56.2500 37.3800 73.7300 35.4000 26.3300 46.7800 33.7600 29.7500 33.7700 26.3000 32.0200 31.0500 39.8800 32.7200 116.8000 37.7400 45.7400 38.8400 45.4700 21.2600 29.8100 27.1200 21.1600 47.0700 32.1700 26.6300 22.9900 28.0600 34.2200 59.9900 42.1700 34.4800 31.5700 26.5300 49.3300 23.6300 24.1800 36.8800 49.6700 26.0500 27.8300 7.2300 37.3900 31.0700 31.2800 31.8600 14.7400 21.9700 36.1200 13.8200 46.9300 65.9200 39.6700 Phenylalanine 1 Phenylalanine 1.2400 1.3900 4.8000 0.4000 3.8300 0.9900 1.2700 0.5100 0.6000 0.3200 0.6200 0.4500 0.6200 1.6100 0.6700 11.7800 0.6900 3.1100 1.5700 1.6200 0.6900 1.4000 0.5100 0.3000 0.5600 0.7900 1.6800 0.5300 0.5700 0.5800 0.6200 0.7100 1.6000 30.4600 0.4500 1.3600 0.6200 0.9500 0.2700 0.4000 4.1200 1.3600 0.5600 0.4200 0.5800 0.3000 0.3100 0.6200 1.2700 0.7500 0.7700 0.6700 0.5600 0.8000 0.5100 0.8200 0.6200 0.8500 0.4800 0.4800 9.0300 0.8800 0.7900 0.5000 0.5800 1.9700 0.4100 0.6400 5.6700 0.8200 1.2200 0.6900 Phosmet Phosmet 0.8900 0.5100 0.4200 0.3700 0.1200 0.5000 0.7900 0.1800 0.2700 0.1600 0.7200 0.1700 0.7000 0.2700 0.2600 0.5900 0.5800 0.2700 0.7700 0.4000 0.3500 0.5400 0.3300 0.1400 0.3100 0.2200 0.4900 0.5400 0.2300 0.2800 0.6400 0.6900 0.3600 0.7500 0.0800 0.8000 0.8600 1.1100 0.2100 0.2200 0.1900 0.1500 0.2500 0.2000 0.2800 0.2800 0.2700 0.7900 0.4000 0.2900 0.3300 0.3300 0.3600 0.5000 0.7200 0.2600 0.2900 0.4400 0.2700 0.2900 0.4300 0.3000 0.6000 0.5000 0.4500 0.8300 0.5000 0.9600 1.4000 0.9400 0.9900 1.0200 Phospate 204.8300 182.8800 158.7300 355.2100 61.2400 184.9800 229.0300 149.2100 112.5700 113.4400 253.7500 123.3600 199.2000 100.8900 124.9800 148.4200 222.2200 113.7600 421.1800 167.8800 145.1600 312.6700 163.6900 104.7100 180.3400 173.3500 126.9300 162.6700 146.0400 164.1100 220.1900 224.8100 190.6200 156.9500 68.9200 198.1400 207.7500 357.4300 114.1400 166.5500 80.4400 108.7500 150.4100 136.3800 184.2300 119.2000 164.4500 242.2000 194.9900 161.7600 173.7500 200.7000 183.5700 173.6700 184.3900 140.2700 121.0800 167.9500 136.6400 136.1600 66.2900 157.1500 188.2700 200.8400 195.6400 235.6100 200.5200 279.5000 193.4500 252.6300 283.7700 295.8000 phosphoenolpyruvic acid Phosphoenolpyruvic acid 0.2000 0.2900 0.2300 0.2100 0.1100 0.2100 0.4300 0.0900 0.1700 0.0700 0.1400 0.0900 0.1300 0.0800 0.1800 0.0900 0.4200 0.1800 0.2700 0.1800 0.1900 0.2800 0.1900 0.1100 0.1500 0.2100 0.1500 0.1800 0.1000 0.1600 0.1600 0.1900 0.0700 0.3100 0.1400 0.1500 0.2600 0.1700 0.1500 0.1400 0.1700 0.1400 0.2500 0.1200 0.1600 0.1200 0.0600 0.2500 0.2000 0.1200 0.2100 0.1700 0.1700 0.3700 0.2200 0.2000 0.2800 0.1800 0.2000 0.2100 0.1200 0.1200 0.1400 0.1900 0.1900 0.3100 0.0900 0.1800 0.1200 0.4600 0.2400 0.3300 Phosphonic acid 3.5100 6.9100 3.0500 2 1.5800 4.1200 11.7700 1.1200 3.7700 3.7100 2.5500 1.4800 2.0800 3.0100 2.9800 2.6000 6.5100 1.4100 5.4300 1.6200 3.7400 6.7400 3.2600 2.6300 1.7700 2.9400 2.2500 2.2100 1.1800 1.4100 1.9300 2.7400 1.6900 4.9200 1.2700 2.7900 3.8300 3.2600 2.2800 2 1.2500 1.1400 3.0700 1.8800 1.4000 3.0200 1.4300 3.3800 1.5100 1.5700 1.4100 1.5200 2.2300 3.6300 4.2300 2.9300 3.2100 2.9000 3.1900 2.5800 3.0600 2.7300 3.6900 1.9500 3.0600 2.3200 1.2500 3.3700 3.0600 4.3400 2.8300 2.1700 Phosphoric acid Phosphoric acid 1.7400 2.4600 2.6200 2.1000 2.5600 1.9200 0.9900 2.4500 1.7400 3.2400 1.4400 2.0800 1.4200 2.1600 2.1700 2.2400 2.3200 1.9800 2.1200 2.8500 1.7800 3.3700 2.3900 1.7900 2.5400 2.7500 1.5600 2.1600 1.9600 1.9800 1.9300 1.5500 1.9500 2.0700 2.7100 1.3700 2.0200 1.2400 2.5000 5.1100 3.3700 2.9200 3.0500 2.4800 2.3500 2.6500 2.1900 2.6600 1.7400 1.5800 2.8900 2.3700 1.9200 1.8400 1.4900 1.6000 2.4300 2.6500 3.0300 2.4000 2.6800 1.8600 2.1300 1.9500 1.7600 2.5200 2.5400 2.0200 1.6000 2.2100 1.5200 1.5000 Phosphoric acid2 Phosphoric acid 1.4000 1.7800 1.9600 1.5600 1.7500 1.4400 0.7700 1.9100 1.2900 2.4000 1.1400 1.4200 1.1100 1.8400 1.7200 1.7400 1.8000 1.5600 1.6900 2.1200 1.4000 2.2400 1.8100 1.3700 1.8300 1.9500 1.2300 1.6900 1.5100 1.5700 1.5400 1.2800 1.5200 1.5500 1.7100 1.0500 1.6200 1 1.8200 3.3100 2.2200 2.0100 1.9100 1.8200 1.7100 1.9900 1.4900 2.0700 1.3400 1.2400 2.0800 1.7800 1.5900 1.4900 1.1900 1.2500 1.9400 1.7800 2.1400 1.7600 1.9600 1.4900 1.7700 1.5900 1.3800 2.0200 2.0800 1.6100 1.2300 1.7800 1.2200 1.2300 Phthalic acid Phthalic acid 0.6200 1.4800 0.3100 0.4300 0.3400 1.8600 0.4800 1.3400 0.5100 0.5000 0.7300 0.8700 0.8800 0.2600 1.4700 1.4700 2.0500 0.7800 1.9700 1.1700 1.4100 0.6000 1.3800 0.6700 0.6000 0.6900 0.5100 2.0100 0.7400 0.5300 0.7800 0.3200 0.4000 0.7600 0.4600 0.7800 0.2500 0.4300 0.3200 0.1700 0.2300 0.1800 0.2200 0.1400 0.2000 0.2300 0.2200 0.4500 0.2500 0.2500 0.3000 0.2300 0.2000 0.3200 0.5400 0.2600 0.2100 0.2000 0.2000 0.2300 0.1700 0.2300 0.2300 0.2900 0.5100 0.4500 0.3600 0.5100 0.4400 0.4100 0.4700 0.3900 Phthalic acid2 Phthalic acid 0.0600 0.2500 0.1500 0.0500 0.0300 0.1000 0.1600 0.0400 0.0200 0.0200 0.0500 0.0300 0.0500 0.0700 0.0500 0.0500 0.0600 0.0300 0.0600 0.0300 0.0900 0.2600 0.0500 0.0200 0.0300 0.0300 0.0300 0.0700 0.0600 0.0800 0.0900 0.0700 0.0500 0.0400 0.0300 0.1200 0.0700 0.1800 0.1100 0.0400 0.0400 0.1700 0.1600 0.0800 0.1600 0.0500 0.0300 0.0900 0.3600 0.1200 0.0400 0.0400 0.0300 0.0800 0.1600 0.0300 0.0800 0.0500 0.0300 0.0900 0.0200 0.0300 0.0300 0.0900 0.1300 0.2600 0.0600 0.0700 0.1500 0.0600 0.0500 0.1900 Proline Proline 84.8600 56.5100 26.3000 51.1200 39.7100 46.7400 63.8100 21.8200 63.5000 50.1400 38.9800 72.0500 38.1100 52.3800 45.2000 21.9100 34.5100 24.6900 43.9000 249.2600 60.2600 56.3900 47.0200 54.2800 66.8000 27.8400 32.8400 36.1500 41.2800 57.0800 47.2700 39.7500 23.2000 53.1200 42.4700 39.6400 40.7900 68.6800 61.5200 68.5400 16.6800 11.7400 28.1000 29.3300 61.8500 31.3300 97.7900 24.5700 79.2200 119.9400 55.9000 88.9900 26.0300 33.0900 39.5700 55.7000 26.0300 125.6900 22.9600 41.5300 9.4700 54.7100 34.1300 32.7900 26.6900 16.6300 14.6000 31.5600 32.5900 87.5200 48.3300 178.7000 proline 1 Proline 29.2700 13.0500 21.0500 11.3000 26.6600 17.1500 20.5900 4.9700 18.9300 11.2300 8.7200 16.7500 13.5000 20.8400 10.3800 32.5100 11.7300 13.7800 20.6200 99.1600 20.7200 20.3000 10.0900 23.8400 12.3500 9.1900 27.1400 6.9900 15.9700 16.0700 11.7500 17.7900 8.8200 75.8100 9.9600 18.8200 15.1000 11.6400 11.6800 13.7400 13.0300 9.4300 7.1000 4.4400 14.3500 9.1900 22.9800 12.2000 19 19.7800 12.7000 21.9200 8.8100 10.3500 8.2700 23.5800 7.6100 45.3600 10.4600 11.4900 17.0900 18.8100 11.1700 5.7000 4.7700 12.7400 6.3400 7.9000 48.6300 20.4100 11.8200 24.5300 Proline2 Proline 0.0300 3.9900 1.2600 0.4700 0.5000 0.4200 0.5000 0.1400 0.3600 1.1400 0.5200 0.0500 0.7400 0.1200 0.7300 0.0800 0.6400 0.6900 0.3200 0.1000 0.7300 1.2000 0.1200 0.1200 0.0800 0.1600 2.5100 0.0900 0.1600 0.0600 0.7600 0.2600 0.3300 0.1400 0.2900 0.2800 0.0300 1.1700 0.4800 0.6000 0.2100 0.2900 0.2400 0.0600 0.1300 0.5000 0.1000 0.0400 0.3700 0.0700 0.4900 0.0900 0.1300 0.5700 0.1200 0.0700 0.2800 0.2100 0.0400 0.0600 0.1300 0.0700 0.6500 0.1000 0.2400 0.0300 0.0900 0.1900 0.1600 0.0800 0.1800 0.1400 Propanoic acid Propionic acid 0.5500 1.1200 1.2000 1.2700 0.5000 1.6100 0.6600 0.8600 0.5000 0.4800 0.4200 0.4700 0.5600 0.7700 0.5400 0.7900 0.8000 0.6200 2.1100 1.2000 0.5000 1.2800 0.7900 0.3600 0.9000 0.8200 1.0400 0.7600 0.2600 0.8700 0.6600 0.5500 0.5200 1.2700 0.7400 0.6800 0.5300 0.7500 0.7000 0.8700 0.5000 0.5500 0.5500 0.8300 0.7300 0.3300 0.4500 0.5000 0.7600 0.7200 0.9000 0.9200 0.4500 0.6700 0.7900 2.3600 0.4100 0.6900 0.6700 0.4500 1.1300 0.4700 1.0500 0.9600 1.1700 0.7900 0.4700 0.5300 0.4600 0.9800 0.7900 0.5600 Propenoic acid Propenoic acid 11.4400 33.5700 14.2100 18.4000 12.3300 14.6900 20.7500 12.0300 17.3500 13.3300 15.5400 14.0700 10.3400 12.0100 9.1700 11.1400 30.8600 13.3700 11.6800 13.6100 12.5800 60.8000 13.7400 10.1000 24.0400 29.2300 9 8.1200 12.4300 16.3900 13.4600 16.8000 15.1400 11.4000 19.7900 10.5900 10.3000 24.5600 16.8800 48.1600 18.5200 33.0400 24.4200 11.6000 21.2100 7.6100 17.4000 16.8000 19.6200 15.4800 12.7400 16.7400 14.1300 11.1000 15.4700 24.3300 13.1200 24.8100 19.3800 17.4400 17.4700 17.5600 12.7900 12.8600 13.5100 19.8400 10.7000 21.9200 16.3100 15.4600 19.8300 17.7100 pyroglutamic acid Pyroglutamic acid 72.7200 62.0100 77.6900 51.9900 70.5400 42.1300 55.3400 24.4300 48.5100 38.0800 46.8600 78.2500 35.4400 66.0100 34.3100 40.3900 42.2400 42.8800 75.3800 43.9100 43.4500 71.5900 40.4800 29.1700 35.3800 26.6500 72.3600 27.3700 45.1200 62.9700 53.5700 54.6600 63.7700 55.9400 56.3200 60.6500 82.5300 53.9600 41.2300 61.2200 60.7800 61.3400 32.5000 43.5100 61.7200 59.9100 70.5900 66.8500 70.3400 60.4000 53.6200 59.2800 39.6300 81.8800 76.9900 57.2500 52.8600 76.2400 46.5800 62.8500 42.2100 90.1900 47.7200 32.4100 40.4100 53.8600 20.9800 45.4200 58.3300 81.9400 64.2200 42.1300 pyrophosphate Pyrophosphate 0.8300 0.5000 0.5400 0.7700 0.3600 0.6300 1.0400 0.2600 0.2700 0.1900 0.9900 0.4800 0.7400 0.0100 0.3200 0.1800 0.5800 0.1100 0.7200 0.4000 0.5000 1.1000 0.6100 0.3000 0.2800 0.0700 0.1400 0.6300 0.4500 0.3300 0.8000 0.5800 0.4800 0.1000 0.3200 0.8100 0.8400 1.2800 0.3500 0.3600 0.3600 0.3500 0.6400 0.2900 0.4200 0.2800 0.3600 0.7000 0.9600 0.4300 0.3500 0.4900 0.3200 0.5000 0.6200 0.0400 0.1700 0.2400 0.1900 0.3100 0.0800 0.4400 0.7800 0.5100 0.6200 0.7100 0.5300 0.9500 0.5100 0.8500 1.1300 0.8100 pyruvic acid Pyruvic acid 15.5700 16.1500 4.3300 2.7100 15.3600 3.5900 44.7600 2.2000 8.1300 28.1400 6.9000 3.2900 13.2800 26.3900 3.1700 18.4400 11.5400 1.6100 68.8900 16.1400 12.6000 30.5100 12.8100 13 12.5800 11.2100 12 19.4500 1.1700 9.7500 3.8200 16.1200 6.4100 12.9900 3.9200 29.1200 16.2800 8.3800 14.3200 11.2200 1.6000 5.4300 9.2300 2.6000 11.3500 19.4400 8.1900 3.4400 5.2900 8.2200 1.2200 4.4500 8.4500 18.1200 16.1400 19.1600 8.0500 8.8400 15.7100 5.6800 3.3800 27.9700 62.9300 18.5400 2.2700 2.3200 2.5800 5.3900 4.9500 7.4300 6.9000 7.5600 Sarcosine Sarcosine 3.9900 5.7500 4.0100 2.3600 1.2600 3.1800 5.1100 1.0100 3.8000 1.1500 2.6500 1.8200 1.9100 3.3800 2.6500 2.5000 5.1900 2.4600 3.2700 2.2300 2.8100 5.4600 1.9800 1.6200 3.2700 3.4300 2.8600 2.4800 2.2300 2.1800 1.9500 2.5100 2.2700 3.7400 1.8500 3.5800 3.4900 4.6800 2.0500 2.3500 1.4200 1.5600 2.9900 1.1100 2.8600 1.5100 2.6700 4.6800 4.9600 5.0700 3.7000 7.4500 2.4700 2.6700 2.6700 2.9800 3.0200 8.7900 3.4400 3.3500 1.6100 2.1300 1.6100 2 1.7500 2.4200 2.0700 3.0400 6.3500 6.6800 3.0800 8.4300 Serine Serine 4.5400 2.4400 8.9000 3.2300 7.1600 2.6200 1.4300 2.7800 2.5800 1.9200 1.8300 2.1500 2.7800 5.4400 3.3500 13.1800 2.3600 6.2700 2.7700 2.2700 2.6700 5.8800 3.3400 1.0500 2.7300 1.7500 2.7600 2.8800 3.1900 3.9400 3.6100 3.9100 5.2900 20.7900 2.6100 1.7000 3.1100 1.6200 1.3500 3.6300 7.4000 3.6200 1.2700 2.3500 3.3000 2.3500 6.0100 2.5800 5.0800 3.6500 7.4700 1.7100 3.6200 3.3300 3.9800 7.8700 3.4200 2.7800 2.7300 3.3500 14.5000 10.3600 3.1000 2.1800 2.5600 11.5100 2.3500 2.8000 18.9300 1.4700 3.4500 3.4900 Serine2 Serine 37.7500 30.7500 13.6300 39.2800 15.0500 47.7000 36.6600 38.2600 26.9700 24.2900 31.5900 77.7600 26.8700 23.4800 36.1800 12.3100 24.1800 25.4400 80.7800 14.7300 39.7400 31.7200 40.7700 22.2600 28.3600 15.6600 29.3300 28.7700 25.6700 41.5700 39.9700 45.5600 16.3900 21.6300 33.8000 30.1000 59.3700 37.3100 15.3800 40.1600 14.0600 25.2400 33.9200 36.3800 29.6700 32.5500 71.8200 56.2300 37.5000 56.4600 50.7900 38.4100 31.0200 39.8900 25.5800 37.6700 31.9300 66.2100 39.3600 27.3600 10.9800 57.4700 13.3700 18.7300 33.2700 19.1500 28.6800 36.9300 14.3500 50.4700 39.0300 56.3100 Silane 11.9200 9.0700 11.1700 11.3600 8.2000 12.2000 10.8000 11.2500 10.8800 10.5800 14.1900 9.7300 13.2200 10.4600 12.9500 13.3600 13.0100 11.3900 12.7600 13.3900 12.0500 10.1500 12.7400 9.8200 10.8600 12.9500 12.2200 13.1700 11.4700 10.6800 14.2400 12.9300 10.6900 12.4200 7.9400 10.5900 14.3900 12.7200 9 8.5900 9.2200 9.2100 8.3700 10.7100 10.1200 11.2800 10.1700 15.7500 10.0400 10.5100 11.2500 11.3900 14.2600 12.1500 11.5600 10.4000 13.0100 10.3000 11.6600 12.4800 8.8600 11.7200 12.4000 13.2300 13.4800 15.4800 15.3800 13.6600 10.7500 13.2100 13.3300 12.9300 Silane1 2.6400 0.8300 1.1500 1.4500 1.0700 2.8800 2.4200 1.3800 2.9100 1.5300 1.4600 1.2200 1.4100 1.0200 1.6000 1.7100 1.7400 1.4400 1.8000 1.3500 1.5600 1.1900 1.5400 1.2500 1.4200 1.2500 2.0700 1.6500 1.0400 0.9800 1.8400 1.6500 0.9800 2.3900 1.0100 0.9500 2.5100 1.3900 1.1900 1.0900 1.1500 1.1700 1.1300 1.3200 1.3300 1.4500 1.3100 2.4400 0.9000 0.9200 1 1.0900 1.2700 1.1800 0.7900 0.9200 1.1000 0.9300 1.0100 1.0900 0.8200 1.4400 2.7900 1.6400 1.6300 1.8500 1.8200 2.6100 1.6500 2.2900 1.5800 0.9500 Silane2 0.2500 0.3200 0.6800 0.1300 3.1700 0.1400 0.5100 0.1000 0.1200 0.3000 0.1500 0.1200 0.1600 1.1300 0.1400 0.1300 0.3100 0.1300 0.1800 0.1400 0.1300 0.4100 0.1400 0.1300 4.4000 0.1800 0.1900 0.1600 0.0900 0.2400 0.1900 0.1600 0.2400 0.1700 0.2400 1.0400 0.2000 1.1200 0.4700 0.2100 0.3100 1.1000 2.0700 0.1300 0.2700 0.5700 0.1100 0.3200 0.4800 1.8900 0.1700 0.2100 0.1500 0.2100 0.5800 0.1900 0.1700 0.5400 0.1800 0.8000 0.3400 0.1400 0.3500 0.1700 0.2300 0.5500 0.3400 0.3000 0.6100 0.5100 0.2900 0.3800 Silanol 50.0400 44.6200 38.6000 86.7300 14.8600 44.9500 55.8900 36.1700 27.3500 27.5200 61.7900 31.0900 48.4300 24.5100 30.3200 36.2800 54.0700 27.6400 103.0600 40.8100 35.3000 78.3800 39.7500 25.4900 42.5600 42.0900 30.8500 39.5400 35.4600 39.9700 53.6600 54.7900 46.4400 38.2100 16.7700 48.3200 50.5600 87.5900 28.0100 40.5100 19.5100 26.3800 36.5200 33.0300 44.8700 28.9400 38.6000 58.9400 47.6000 41.7400 41.6700 48.9200 44.6100 42.2100 45 34.1800 29.3700 40.9900 33.1600 33.1000 16.1400 38.4200 46.3800 48.9100 47.4600 57.2600 48.8200 68.2300 47.3900 61.7100 69.3400 73.1500 Silicic acid 0.4300 0.3200 0.4000 0.4100 0.3200 0.4300 0.3800 0.4000 0.4000 0.3800 0.5100 0.3500 0.4700 0.3700 0.4600 0.5000 0.4500 0.4200 0.4400 0.4700 0.4200 0.3700 0.4600 0.3600 0.3900 0.4700 0.4400 0.4600 0.4100 0.3900 0.5000 0.4400 0.3700 0.4500 0.3100 0.3700 0.4900 0.4400 0.3400 0.3300 0.3600 0.3500 0.3200 0.3900 0.3600 0.4100 0.3700 0.5500 0.3700 0.3800 0.4000 0.4100 0.5000 0.4300 0.4100 0.3800 0.4600 0.3700 0.4300 0.4500 0.3500 0.4200 0.4500 0.4700 0.4800 0.5400 0.5300 0.4800 0.3900 0.4600 0.4700 0.4500 Solasodine triacetate 0.5900 0.8200 1.3400 0.4600 0.3700 0.4300 0.6800 0.7500 0.5400 0.3600 0.6100 0.3300 0.3600 0.4600 0.9700 0.3400 0.5900 0.4900 0.3500 0.4600 0.5300 1.3500 0.5100 0.2800 0.4900 0.6200 0.4100 0.4200 0.2800 0.3800 0.4500 0.5000 0.3800 0.8800 0.1400 0.5300 0.5200 0.3800 0.4000 0.4800 0.4800 0.4100 0.5200 0.6200 0.4900 0.3700 0.2800 0.3500 0.4800 0.5500 0.5800 0.2600 0.2900 0.5300 0.3600 0.4000 0.4500 0.5600 0.3800 0.4800 0.2600 0.3700 0.1500 0.2900 0.5000 0.4400 0.2000 0.6600 0.4600 0.5400 0.6400 0.6500 Solasodine triacetate2 0.5900 0.8200 1.3400 0.4600 0.3700 0.4300 0.6800 0.7500 0.5400 0.3600 0.6100 0.3300 0.3600 0.4600 0.9700 0.3400 0.5900 0.4900 0.3500 0.4600 0.5300 1.3500 0.5100 0.2800 0.4900 0.6200 0.4100 0.4200 0.2800 0.3800 0.4500 0.5000 0.3800 0.8800 0.1400 0.5300 0.5200 0.3800 0.4000 0.4800 0.4800 0.4100 0.5200 0.6200 0.4900 0.3700 0.2800 0.3500 0.4800 0.5500 0.5900 0.2600 0.2900 0.5300 0.3600 0.4000 0.4500 0.5600 0.3800 0.4800 0.2600 0.3700 0.1500 0.2900 0.5000 0.4400 0.2000 0.6600 0.4600 0.5400 0.6400 0.6500 Succinate Succinic acid 0.9200 1.2800 1.6900 1.8200 0.6800 1.6900 0.9200 0.7400 1.3700 0.7300 0.7600 0.6800 0.6600 1 1.2700 1.2200 1.7500 1.4800 2.0200 1.2500 0.7500 2.3900 1.1200 0.8800 0.7900 0.5800 1.0300 0.8300 0.8800 1.0700 1.2200 0.7800 1.0200 1.9100 0.8800 0.9900 0.8400 1.2500 0.6300 0.6500 0.8000 0.5600 0.7900 0.5700 1.2600 0.7000 0.5200 0.7300 0.8800 0.6900 1.0300 0.6000 0.6000 0.7600 0.7700 1.1000 0.6400 0.4500 0.5400 0.5600 0.6600 0.4800 0.9100 0.6300 0.8500 1.3300 0.6300 1.0400 0.8700 1.0100 1.1900 0.8100 tagatose D-Tagatose 0.3400 0.3400 0.4800 0.4100 0.5000 0.5300 0.5400 0.3000 1.9300 0.4200 0.2500 0.2400 0.2300 0.5600 0.2300 0.3100 0.3900 0.2500 0.5400 0.5100 0.2600 0.6200 0.3400 0.2300 1.1600 0.4000 0.8900 0.1800 0.2100 0.5500 0.3400 0.2200 0.3900 0.3900 0.5000 0.4500 0.3900 0.3300 0.4300 0.6000 0.3300 0.3400 0.3700 0.2300 0.3100 0.4600 0.2600 0.3300 0.3500 0.5300 0.4600 0.4100 0.2300 0.3200 8.1300 0.5600 0.2900 0.3600 0.5100 0.2300 0.8600 0.3000 0.9400 2.3000 1.2400 0.3800 0.1800 0.1900 0.3800 0.3500 0.3600 0.3000 tagatose2 D-Tagatose 0.6700 0.6700 0.6800 0.2800 1.1400 0.3500 0.5700 0.9000 0.5600 0.3700 0.9500 0.6600 0.9500 0.4900 0.3600 0.3800 0.5000 0.9200 0.1200 0.8400 0.5200 0.8100 0.4300 0.4300 2.6300 1.4400 0.4800 0.5600 0.3400 0.4200 0.7300 0.4600 0.7800 0.6000 0.5700 0.6500 0.9000 0.9500 0.5400 0.9900 0.7200 1 0.5100 0.5800 1.0300 0.5100 0.9700 1.3900 1.4000 0.6900 0.7000 0.7800 0.4800 1.0900 0.6000 0.7700 0.7700 1.0600 0.5700 0.8400 1.0800 0.8500 1 1.7400 0.3200 0.6200 0.4100 0.7900 0.6800 0.8700 1.0300 1.0200 talose 2 Talose 8.1300 7.9900 8.4600 3.3900 8.9100 4.3300 9.3800 5.5600 6.8500 9.4500 7.6000 4.4200 7.1900 8.3400 4.3600 3 7.5500 6.0500 1.1500 7.8000 6.8700 8.3900 5.6600 3.9700 12.3900 7.1300 6.2100 6.9600 4.8500 5.9800 6.7200 7.0300 9.2300 6.8200 3.5300 8.5400 11.8000 9.2300 5.7100 5.7300 4.6800 4.8500 4.8900 4.5000 7.0200 8.7200 8.7300 8.5600 6.7200 5.4800 5.5000 5.6800 4.4700 8.9700 6.1800 5.6300 8.1600 9.2700 7 7.3400 6.4900 6.7200 11.5200 12.3200 3.3200 6.4300 4.2300 5.9900 6.3800 6.6600 7.5700 7.4100 Tetracosamethyl-cyclododecasiloxane 0.0100 0.0100 0.0100 0.0200 0.0100 0.0500 0.0100 0.0400 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 Tetrahydrofuran Tetrahydrofuran 2.6300 7.7200 4.8000 0.4100 2.0200 3.3400 4.8200 2.3800 3.8300 2.4900 3.6200 1.9600 2.5200 3.0300 2.6800 3.5600 8.1800 3.2600 2.7100 3.2400 2.8100 13.1100 3.1500 2.1700 6.4200 5.0400 2.6700 2.0500 2.1300 3.8000 3.1800 3.7800 4 3.8800 2.4200 2.3700 2.2200 4.8100 3.7700 6.4500 3.4900 4.1000 4.5000 2.3800 5.5000 2 3.0100 3.4800 5.5700 3.1600 3.6800 3.5900 3.6300 3.6900 3.4000 5.1500 2.9700 5.9200 5.0200 5.1300 9.1900 4.4500 4.7100 3.3700 3.3100 7.2700 2.1500 4.7700 6.4700 3.8300 4.4300 4.1900 Tetrasiloxane 2.0600 1.5900 2.0100 1.9400 1.5100 2.1400 1.8600 1.9400 1.8800 1.8400 2.4300 1.6900 2.2900 1.8100 2.2300 2.6000 2.2600 2.0500 2.2000 2.3000 2.0700 1.7600 2.1900 1.7000 1.8800 2.2600 2.1700 2.2500 1.9800 1.8500 2.4600 2.2300 1.8800 2.3600 1.4200 1.8300 2.4700 2.1800 1.6000 1.5300 1.7100 1.6600 1.5000 1.8400 1.7700 1.9800 1.7700 2.7300 1.7700 1.8200 1.9300 1.9600 2.4600 2.0900 2.0100 1.8200 2.2500 1.7600 1.9900 2.1600 1.8400 2.0300 2.1800 2.2800 2.3000 2.7000 2.6100 2.3900 2.0600 2.2800 2.2500 2.2000 Tetrasiloxane2 0.0700 0.0500 0.0900 0.1100 0.0600 0.0800 0.0600 0.0700 0.0700 0.0600 0.0800 0.0500 0.0700 0.0500 0.0500 0.1100 0.0900 0.0800 0.0800 0.0700 0.0600 0.0600 0.0600 0.0600 0.0700 0.1300 0.0900 0.0600 0.0600 0.0600 0.2200 0.0700 0.0700 0.1000 0.0500 0.0600 0.0700 0.0700 0.0600 0.0500 0.0800 0.0700 0.0400 0.0500 0.0700 0.0900 0.0600 0.0700 0.0600 0.0600 0.0600 0.0600 0.0800 0.0700 0.0800 0.1400 0.0900 0.0600 0.0600 0.0600 0.0800 0.0700 0.0800 0.0700 0.0700 0.0900 0.0800 0.0700 0.1000 0.0700 0.0700 0.0600 Threitol Threitol 0.6900 1.8600 1.0100 0.8900 0.9100 0.7300 0.8600 0.5700 1.0400 0.4100 0.8000 0.5100 1.6100 1.0400 0.6600 0.9200 1.1600 0.9800 1.1200 1.0400 0.9300 1.5300 0.8900 0.7800 0.5700 0.8300 1.2100 1.1000 0.5800 0.4100 0.8400 0.8100 0.7200 0.8600 0.6700 0.7200 0.8400 1.5100 0.8000 0.4800 0.8500 0.5400 0.6200 0.4100 0.7000 0.5700 0.6200 0.6500 1.2700 0.8200 0.6400 0.6800 0.5000 0.9700 0.6300 1.4300 0.5300 0.6300 0.6100 0.5700 0.6300 0.5100 2.4000 1.3000 0.8000 0.4900 0.4700 1.0700 0.8900 0.7400 1.1800 0.5700 Threitol2 Threitol 0.5500 0.7900 0.5700 0.1600 0.7400 0.2700 1.1200 0.3100 0.4900 0.6000 0.4200 0.2500 1.2400 2.0900 0.2800 0.5400 0.5700 0.5300 3.3900 0.4000 0.4300 0.7600 0.4500 0.2300 0.5800 0.3000 0.6700 0.5400 0.1900 0.2300 0.3500 0.4500 0.4700 0.5100 0.2600 0.9200 0.6100 0.4400 0.6200 0.6300 0.3000 0.2900 0.4300 0.3200 0.6400 0.4500 0.4400 0.5300 0.6200 0.3800 0.3000 0.3300 0.3000 0.8600 0.4000 0.5900 0.3700 0.6600 0.5000 0.5300 0.6300 1.2900 5.8600 0.6800 0.2500 0.3200 0.2200 0.4200 0.4800 0.5200 0.6300 0.4700 threo-3-hydroxy-L-aspartate 3-Hydroxyaspartic acid 2.3000 7.7200 3.1100 4.3400 0.9200 3.8200 5.0100 1.0900 3.4400 1.3500 1.5800 1.4200 0.9400 2.5500 2.4000 3.4600 3.9800 1.4900 5.4300 2.2400 2.9900 6.3200 5.3800 0.8900 1.7100 3 2.4600 4.1200 1.4900 3.2000 1.8300 2.6700 2.1900 2.2900 1.3500 2.1100 3.9600 1.8400 1.5300 4.0300 1.8700 1.5800 3.6600 2.4500 2.3400 3.0300 4.2900 3.4200 2.5500 3.0200 3.2700 2.5600 2.0400 6.2200 1.6800 4.3000 2.4800 13.2200 3.0900 2.9000 4.9100 1.8200 4.2100 2.6800 2.7600 2.1900 1.3400 3.8700 7.2900 4.2300 2.2800 2.7400 Threonine 2 Threonine 23.2600 9.8700 10.3100 16.8200 9.9500 22.1800 12.8300 7.2200 13.1400 23.2900 12.7600 49.0600 16.8600 15.0300 13.4300 10.5900 10.7400 8.5700 46.8600 11.4700 29.6900 10.6600 33.3900 13.3400 8.3600 7.4100 18.6900 13.5100 15.4400 28.3600 12.6400 30.6700 7.8900 48.8000 16.5900 15.1300 50.2900 39.3700 10.9800 24.0900 11.5500 15.7200 13.7700 31.3000 20.0600 29.6000 64.1500 32.3500 35.2200 45.7500 19.4800 23.4600 22.1600 35.2600 22.8000 51.9100 12.8300 44.8500 28.5600 13.3400 7.2600 41.2700 11.5800 7.4900 14.3900 15.7600 15.6000 18.5200 15.4600 40.3600 29.4900 57.4000 Tocopherol alpha-Tocopherol 1.2700 4.1500 2.6600 2.5100 1.7100 1.8000 2.7000 1.3900 1.9300 1.2100 2.1400 1.2100 1.8800 1.3700 2.0700 1.1700 3.4900 3.3800 1.3900 1.5200 1.5500 4.9400 1.4900 1.2700 5.0900 4.0600 1.3800 1.3900 1.1500 1.5900 2.1300 1.6100 1.8700 1.0700 1.9800 1.9000 1.1500 1.9700 2.3900 2.8300 5.2800 1.7400 2.2200 1.5400 2.1300 0.9000 1.6700 2.0600 3.0600 1.4900 1.9200 2.3300 1.8700 2.7700 1.4900 1.4000 1.9500 3.4900 1.9100 2.1100 2.7300 1.8000 1.6500 2.2200 1.8200 1.8600 1 1.4500 1.7800 1.6100 1.7600 1.8400 trans-4-hydroxy-L-proline 1 trans-4-Hydroxyproline 0.4500 0.7700 0.7700 0.2400 1.6400 0.6400 0.3700 0.1700 0.6000 0.0700 0.2800 0.1900 0.6500 0.6400 0.2800 1.2000 0.4100 0.6400 0.5000 2.2300 0.4200 0.2800 0.9200 0.1900 0.4500 0.0900 0.6700 0.3500 0.4300 0.1900 0.7500 0.5400 0.2800 1.8600 0.3200 0.4400 0.2200 0.3000 0.1300 0.1300 0.8800 0.5200 0.1900 0.1800 0.0700 0.1600 0.3300 0.2500 0.3700 0.1300 0.2200 0.1700 0.1000 0.2000 0.2700 0.3900 0.1100 0.1400 0.3300 0.1900 0.8400 0.1300 0.2500 0.1500 0.1200 0.4900 0.2100 0.2600 1.2700 0.1400 0.1800 0.1800 trans-9-Octadecenoic acid Elaidic acid 4.9400 23.1300 40.4700 11.2300 45.5100 3.4500 19.3700 28.4400 7.3400 5.6000 11.6200 18.6700 12.7500 38.7200 5.5900 10 20.4100 12.9500 11.5300 13.8100 3.5300 35 13.3400 5.9200 67.5400 13.5600 18.1200 11.5000 11.7800 12.3400 16.1100 7.7500 21.7200 29.0100 10.4700 20.5200 3.3100 38.6300 7.6100 31.1200 22.3000 54.3000 24.3200 25.7400 17.5900 17.0600 21.4500 36.8900 41.6500 41.3200 19.4600 21.7700 9.3800 12.6000 18.8600 11.4900 18.9700 13.7700 12.5000 35.5200 21.4400 11.3000 24.3600 6.2200 54.6300 31.7100 13.5100 41.3700 25.3500 32.0900 12.3300 18.1300 Tris(hydroxymethyl)aminomethane 2-Amino-2-methylol-propane-1,3-diol 0.0100 0.0100 17.1100 0.2300 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0400 0.1300 0.0100 0.0200 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0200 0.0100 0.0100 0.0200 0.0100 0.0100 0.0300 0.0100 0.0100 0.0100 0.0300 0.0200 0.0100 0.0100 0.0100 0.0100 0.0200 0.0100 0.0100 0.0100 0.0200 0.0100 0.0200 0.0400 7.6200 0.0100 0.0100 0.0700 0.0100 0.0100 0.1800 0.0100 0.0100 0.0500 0.0100 0.0100 0.0300 0.0100 Tris(trimethylsilyl)borate 3.6600 2.8700 83.5600 3.1500 2.2500 5.6300 3.2200 4.1900 3.0500 1.6200 4.9800 2.5300 3.6600 3.7600 3.9600 3.6100 3.6400 8.1600 4.8800 4.0400 3.1800 3.7900 5.4800 1.8700 2.4900 4.9500 6.4100 3.0400 6.2500 3.3200 3.6100 3.5400 1.9700 2.7500 1.0700 3.1300 2.2100 2.8000 1.8200 7 3.4100 4.0200 1.9900 3.0900 1.8600 6.7800 4.7100 4.8500 5.3300 5.7800 6.3300 6.1500 4.3100 2.0700 2.5900 3.7700 2.9300 2.6800 1.5800 1.6900 1.6200 5.3500 1.9500 4.7400 4.9500 4.9900 4.6700 7.7600 3.2200 4.7700 2.9000 6.2800 Tryptophan2 Tryptophan 27.4700 36 17.6300 24.4500 12.9200 23.6900 30.4500 21.6100 25.8000 22.6800 25.5200 13.1700 13.5600 10.3800 21.9500 15.6900 21.3900 17.0300 23.1300 25.9400 35.8700 42 22.7500 20.7500 13.9500 12.4100 24.8800 27.7100 20.8400 22.7800 14.3200 28.2000 11.9600 39.3800 19.5600 22.4100 41.0300 28.8100 20.3000 20.6800 12.5500 6.1800 25.1600 22.9500 21.8500 22.9500 15.2600 15.3300 36.5500 37.4900 37.2500 37.6700 9.2100 20.8300 14.4200 33.0700 16.3600 35.9500 14.5100 12.0800 5.4700 13.3200 13.4900 19.0800 10.6900 12.2300 11.5100 20.6300 57.2100 25.3400 19.2600 57.5200 Tyrosine Tyrosine 49.5900 58.6700 50.8400 40.4900 57.6900 42.2700 60.2100 41.1900 53.0700 42.5700 42.4900 45.8500 33.2600 52.4400 29.2900 43.8800 44.5000 42.1200 32.6700 49.3600 43.5200 66.3500 32.9100 28.0400 39.8600 21.4500 65.8200 43.6700 25.4500 36.8100 20.7200 71.1200 29.4900 104.7100 32.4500 37.1400 71.5600 64.9100 16.1100 36.7500 65.8200 23.1400 49.0100 85.9800 34.1400 37.2600 41.6700 38.8100 63.2900 46.3800 23.0900 24.5600 32.9100 38.2600 24.5700 44.7900 31.7500 50.7600 36.0100 42.7100 25.8600 54.6900 25.8000 38.9400 27.4400 27.6600 27.6100 63.3500 29.9300 67.4900 41.0400 25.6800 tyrosine 1 Tyrosine 0.5700 0.6900 0.8100 0.2800 0.5700 0.5300 0.6100 0.3800 0.6800 0.3900 0.4000 0.4200 0.3500 1.0100 0.3400 1.0800 0.6100 0.6000 0.3800 0.5100 0.4300 0.8100 0.4200 0.2300 0.4400 0.3400 0.7400 0.4400 0.3100 0.4400 0.2500 0.6900 0.4300 2.0900 0.2800 0.3800 0.6500 0.6400 0.1400 0.3900 0.8100 0.2800 0.4000 0.6900 0.4000 0.3500 0.5400 0.4100 0.8000 0.6400 0.3000 0.3500 0.4200 0.4400 0.3400 0.7600 0.3800 0.6700 0.4800 0.5100 4.4300 0.6900 0.3200 0.4300 0.3500 0.5600 0.2800 0.6300 1.0800 0.6000 0.4800 0.2900 undecane Undecane 0.1500 0.1100 0.1400 0.1200 0.0900 0.1500 0.1000 0.1300 0.1200 0.0900 0.1400 0.0900 0.1400 0.1300 0.1500 0.1500 0.1400 0.1100 0.1500 0.1500 0.1300 0.1100 0.1500 0.0900 0.1100 0.1500 0.1100 0.1600 0.1400 0.1200 0.1200 0.0800 0.1300 0.1000 0.0400 0.1200 0.0900 0.1300 0.0600 0.0300 0.1000 0.0900 0.0700 0.1000 0.0900 0.1100 0.1100 0.1000 0.1200 0.1300 0.1500 0.1300 0.1600 0.1300 0.1200 0.1300 0.1400 0.1000 0.1100 0.1300 0.0700 0.1300 0.1500 0.1500 0.1600 0.1700 0.1700 0.1100 0.1000 0.1200 0.1300 0.1400 Urate Uric acid 29.6000 89.4600 13.8400 43.7500 26.1200 40.9400 7.2300 5.2400 49.2700 5.8700 20.0200 2.9100 16.0400 23.0800 29.3600 9.3100 23.1200 39.4600 44.4600 11.6700 26.3400 90.2400 24.7400 46.7900 9.3100 1.9300 52.6200 28.7600 29.4400 5.8800 41.3500 15.7500 52.0300 25.7600 45.1800 3.7400 38.3100 22.2000 8.7700 5.4300 6.5400 8 4.0500 1.0200 11.2300 2.2700 0.9600 5.3700 13.4900 3.2600 4.8100 0.7800 11.5600 12.0200 0.7400 19.2800 2.6200 0.6300 0.8400 11.9500 3.6000 0.4000 43.9700 3.8000 3.0600 12.2300 1.0500 15.7000 1.9500 18.0300 2.9500 2.2200 Urea 2 Urea 1104.4900 1257.4900 672.8300 978.0500 450.3800 806.5600 630.2500 349.8900 628.5100 387.1000 414.5000 766.8400 654.9100 415.1200 709.6600 837.6000 788.8900 729.8400 1058.3700 2087.1400 706.8900 1047.6500 593.6900 377.4100 952.8100 517.4300 1052.5100 995.9900 554.6200 850.0300 395.0900 895.3700 940.0200 1275.8900 558.5400 649.5100 1092.5600 2324.2900 1747.6600 1302.6400 428.1000 560.1400 526.1900 548.9700 1307.0800 195.4100 755.5700 1215.3800 1724.5500 1549.4500 1814.7500 2267.4300 742.7500 804.8500 1730.3100 1587.2000 681.8200 1739.9700 605.3100 529.5800 391.9900 700.5500 2201.7900 2006.3900 638.4300 641.9600 789.7100 1374.1000 2148.2300 1582.5900 1722.6400 2211.1500 valine Valine 141.6500 67.0500 72.1500 93.2300 62.7100 62.8000 69.0900 66.5200 100.1500 57.8400 60.1200 139.1500 55.4100 86.6900 85.8000 62.4000 64.8600 86.2900 61.6500 89.2100 53.4000 95.3800 109.1700 48.2800 127.1900 60.7700 48.1700 100.7300 60.4000 138.9600 54.5100 74.3700 81.2000 113.1600 68.0300 48.6900 141.3400 172.5000 182.8400 183 71.6600 36.7800 70.0500 93.1200 231.3600 68.9700 258.3800 79.6400 322.8300 378.6300 338.9300 356.7600 76.3200 103.5600 112.1100 97.7500 97.2500 276.3300 84.8200 107.7700 34.9200 141.9400 100.8100 144.1100 58.9400 77.9500 49.9500 82.7600 164.0200 231.5400 151.3000 509.6100 valine 1 Valine 36.4400 17.6600 28.6400 16.6700 18.3400 22.6000 34.1700 16 24.8300 6.2000 30.8200 45.8100 18.8500 18.7500 14.7500 40.4800 19.6600 28.9400 26.3600 22.3400 14.9000 14.0300 10.6300 14.2000 18.5900 16.1800 27.8900 10.9000 19.1500 39.1000 10.2700 20.5600 16.7000 74.9900 16.3200 21.1700 45.1700 56.9300 42.2400 28.4900 30.7300 21 13.8200 19.2200 42.9900 11.5300 36.4800 29.3000 51.9400 59.7100 45.8700 104.3100 18.6900 26.1300 21.7100 25.6000 15.1900 82.7300 28.1600 18.7400 43.1000 22.5600 15.5400 18.9500 13.2400 29.5500 21.5600 16.7400 117.5400 102.9400 35.0100 122.5400 Valine2 Valine 0.1000 0.1100 0.2100 0.0600 0.0600 0.0600 0.0700 0.0400 0.0600 0.0300 0.0400 0.0500 0.0300 0.1300 0.0400 0.8900 0.0600 0.1100 0.0500 0.1900 0.0500 0.1800 0.0500 0.0200 0.0500 0.1200 0.1000 0.0600 0.0500 0.2000 0.0300 0.0400 0.1400 0.2800 0.0300 0.0400 0.0800 0.0900 0.0900 0.1000 0.1400 0.0600 0.0700 0.0500 0.1300 0.0400 0.1200 0.0500 0.2000 0.2100 0.2200 0.2400 0.1100 0.1700 0.0600 0.2800 0.1300 0.1700 0.0600 0.0600 0.7600 0.0700 0.1200 0.0900 0.0500 0.1400 0.0400 0.0600 1.4100 0.1500 0.0700 0.1800 Xylitol2 Xylitol 1.4600 2.0100 0.8700 0.6600 0.8000 1.1300 1.1400 0.6600 1.5300 0.5900 1.1200 0.4400 2.3400 0.8900 1.0300 1.0200 1.6700 1.0100 0.9400 1.1000 16.8600 1.0300 1.0800 0.4400 1.6600 1.1600 31.9900 1.4200 1.4500 0.5200 2.5900 2.1000 1.1400 1.1800 0.6200 1.3500 2.4000 1.7600 0.8100 0.5700 0.7600 0.5100 0.4900 0.4000 0.6900 0.7400 0.7700 1.6500 1.5200 0.6900 0.6100 0.7600 1.0800 1.2300 0.9000 1.2400 0.9500 0.8900 1.2600 1 0.8900 0.9400 2.4000 3.1300 0.8400 0.9300 0.7800 1.7600 1.1000 1.1900 2.4400 1.1200 α-Methyl-L-tyrosine 0.2000 0.2400 0.2000 0.1300 0.1000 0.3100 0.2200 0.1900 0.2100 0.0900 0.1100 0.1900 0.1100 0.3500 0.1700 0.3800 0.2600 0.1900 0.4500 0.1700 0.1600 0.2300 0.1700 0.0800 0.1500 0.0900 0.2800 0.1000 0.1000 0.2200 0.1500 0.2300 0.1400 0.5600 0.1400 0.1000 0.1700 0.3000 0.0800 0.2300 0.1000 0.0800 0.1200 0.0900 0.2300 0.1300 0.2600 0.1800 0.3800 0.5000 0.4200 0.6200 0.1400 0.1900 0.2300 0.5800 0.1200 0.4400 0.2200 0.1100 1.6700 0.2600 0.2000 0.1600 0.1900 0.1700 0.0700 0.2100 1.2800 0.3700 0.2400 0.3600