Metabolite_name RefMet_name M16 M17 M18 M19 M20 M36 M37 M38 M39 M40 M26 M27 M28 M29 M30 M46 M47 M48 M49 M50 M1 M2 M3 M31 M32 M33 M34 M35 M4 M5 Factors - Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl 1_5-Anhydroglucitol 1,5-Anhydrosorbitol 20.0300 19.7100 19.9000 19.7500 19.1200 20.0400 20.2600 20.3800 19.3000 19.5700 19.9000 19.5800 19.6300 20.4800 19.5500 19.4600 20.2300 20.1700 20.0600 19.8300 20.1200 19.2800 19.1600 19.8000 20.8300 19.5200 20.1500 20.4000 20.8100 20.4500 2-Aminoadipic acid alpha-Aminoadipic acid 22.1100 21.7300 21.4200 20.6100 21.9100 21.6400 22.1400 21.7400 21.5200 21.1600 21.7500 21.3600 21.7400 21.6400 21.6300 21.9800 22.1400 21.4200 21.9000 21.7300 21.7600 19.0900 21.4700 21.9600 22.1300 21.1700 18.9300 21.9100 21.5700 22.0700 2-Hydroxypyridine 2-Hydroxypyridine 19.0900 19.0200 18.9500 18.0700 18.6900 18.9900 19.0200 19.6000 18.0900 18.4600 19.1000 19.0800 19.0400 19.1800 18.4600 19 19.3900 18.8500 19.2100 18.9100 19.3600 19.1400 19 19.1200 19.4500 18.7900 17.8700 19.3300 19.0700 19.2600 3-Aminoisobutyric acid/beta-Alanine 16.1900 16.1500 16.5300 15.5900 16.3100 15.8700 16.6000 16.9800 15.6100 15.1500 16.4900 15.9500 16.2800 16.3800 15.6000 16.0700 16.8400 15.9100 16.5200 16.0700 16.4100 15.3900 15.5900 16.1700 17.1500 15.4200 17.1100 17.0500 16.5400 16.3200 3-Phosphoglyceric acid 3-Phosphoglyceric acid 17.0400 16.0700 17.6300 18.2900 17.2000 17.4700 17.3300 14.5900 15.4800 16.5800 17.2000 18.7200 15.8600 14.1800 16.7900 17.6400 17.5800 17.1000 16.4800 17.8900 17.2900 17.7900 16.8100 16.8600 14.7200 18.1800 16.3700 16.1600 5^-Deoxy-5^-(methylthio) adenosine 5'-Methylthioadenosine 13.6100 14.3300 15.5700 15.2300 13.7900 15.7400 14.1200 15.1100 14.8500 14.9300 6-Hydroxynicotinic acid 6-Hydroxynicotinic acid 13.5900 13.7000 13.2400 13.3100 14.5500 12.8300 14.8700 13.6800 15.4600 14.8600 14.9500 13.0900 14.2300 16.5200 16.2500 13.1800 15.0800 14.5500 Acetoacetate/2-Aminoisobutanoic acid 16.5700 16.5300 16.0200 16.6200 16.9200 17.2800 Adenine Adenine 18.7100 17.2900 17.8400 15.9000 17.2800 18.3400 17.4200 18.4400 17.6300 17.9100 18.4500 18.3900 18.0600 16.9400 17.3500 18.5100 17.6300 17.7200 17.8200 18.4000 15.2700 17.5900 19.0700 17.7400 17.3900 15.9200 18.3800 18 18.4400 Adenosine-5-monophosphate AMP 18.7800 19.8500 19.5900 20.1300 20.3400 19.2400 17.0800 19.6000 20.3200 19.7500 17.7300 20.9300 21.7800 21.7400 21.2000 20.0900 21.1500 21.0600 20.7200 17.5500 22.6800 Adenosine/Inosine 15.8800 15.2000 15.5900 15.2000 16.6700 16.2200 15.0300 16.0300 13.3800 16.2100 16.3400 15.2600 15.5400 17.5600 16.2200 16.3800 15.6600 17.4400 15.8800 15.8200 16.3500 16.2000 15.6700 17.0900 16.3700 16.0500 17.1900 16.3500 15.0800 16.3600 Alanine Alanine 20.7400 21.2500 21.2300 20.8300 21.1700 21.2100 21.3500 22.2400 20.5100 18.3400 21.2100 21.4600 21.1600 21.4600 18.9400 19.7400 22.0100 20.7100 21.6600 20.7500 21.4000 19.1900 21.0700 22.4800 20.8900 19.9800 21.6100 21.3600 21.5700 Aldopentoses 15.2900 13.8000 14.5100 14.8000 alpha Ketoglutaric acid 2-Oxoglutaric acid 12.0800 13.0700 15.0300 15.8200 alpha-Monopalmitin MG 16:0/0:0/0:0 25.1900 24.8500 24.8400 24.1900 24.5900 24.8100 25.0900 25.4700 24.5400 24.6700 24.7200 24.9100 25.2800 25.1900 24.7200 25.2100 25.2400 24.7700 24.6900 24.9500 25.0100 24.5200 24.7600 24.9300 25.9000 24.6600 24.2500 24.9200 24.7700 25 alpha-Monostearin MG 18:0/0:0/0:0 26.4400 27.1900 27.1500 26.7700 27.0900 27.1600 26.3200 27.4700 26.9500 26.8600 27.1600 27.3500 26.6400 26.6400 27.0900 26.6300 27.3900 27.0300 27.0800 27.1000 27.2500 26.8300 26.9900 27.1500 27.4400 26.9000 26.8900 27.1600 27.1700 26.3400 alpha-Tocopherol alpha-Tocopherol 13.9500 13.8300 15.4600 13.7700 14.4300 14.1200 13.7700 13.6400 14.6400 14.2300 13.8500 13.4000 14.2600 12.8300 12.8700 14.2300 13.5400 14.8500 14.6600 15.4800 Aminomalonic acid Aminomalonic acid 18.4500 17.9900 18.3400 17.7600 19.0200 19.5800 18 20.1900 18.5000 18.5700 17.9600 18.8600 18.9600 18.3800 18.4300 19.3800 19.3500 19.6100 17.6800 18.9900 18.1000 19.4700 20.1400 18.1100 19.6400 19.4900 18.9900 Arachidic acid/ 1-Heneicosanol 18.3600 18.2800 18.2300 17.2900 17.9700 18.4600 19.1800 18.2000 18.1400 18.0400 18.3700 17.2000 18.5800 17.0100 18.3100 18.6500 18.7700 17.5900 18.2400 18.8100 18.5300 18.8300 18.1500 18.8800 17.9000 16.1900 18.6100 17.5800 18.4400 Arachidonic acid (also Eicosapentaenoic acid) Arachidonic acid 18.6400 16.2900 17.0200 18.5500 17.9300 16.8900 16.9000 17.3900 16.4200 18.6000 16.8600 17.1600 17.1300 19.6500 17.8500 19.8300 17.7500 18.7600 18.5000 16.9800 15.6800 19.3400 19.7600 19.2000 18.5200 18.1800 20.1900 17.5300 16.1300 17.2600 Ascorbic acid/Isoascorbic acid 13.8000 14.1700 15.3800 Asparagine Asparagine 19.3800 16.5200 15.6500 13.7800 15.6500 15.7900 14 15.9500 Aspartic acid Aspartic acid 17.1700 19.1100 20.1300 18.5000 20.7300 20.5600 19.2600 19.6200 19.2700 19.5500 18.6700 17.3400 17.7000 21.1900 20.2400 19.8900 20.1300 19.8500 18.7000 17.8800 19.0100 18.8600 19.1600 19.7000 20.2200 18.5700 21.3300 19.6900 20.4300 18.8200 Benzoic acid Benzoic acid 19.8700 19.7700 20.1000 19.3600 20.0400 19.7800 20.2300 20.7500 19.8100 19.0500 20.2100 19.9200 19.9200 19.7400 19.5300 19.9400 20.2200 20.0300 20.1600 19.7100 20.4100 18.7400 19.7500 19.9200 20.8700 19.5800 19.8100 20.3000 20.1400 20.3700 beta-Hydroxybutyric acid 3-Hydroxybutyric acid 19.7800 19.3800 19.7200 19.3400 18.3800 19.4200 19.2300 20.6000 18.8300 18.9300 19.5000 18.8900 18.6800 21.1400 19.5000 19.8500 20.1300 18.8300 19.6800 19.1100 20.1300 18.3600 19.4200 20.1700 19.7000 18.4000 20.0100 19.3600 20.2700 20.8300 beta-Monopalmitin MG 0:0/16:0/0:0 18.4300 17.9000 17.8800 17.4500 17.7800 18.2000 18.4300 18.5200 17.6400 18.2500 17.7900 17.9200 18.3300 18.2700 17.9500 18.5000 18.5000 18.1300 18.0100 18.3000 18.1200 18.4400 18.3500 18.3500 18.8500 18.2900 18.3400 18.1300 17.8300 17.9800 beta-Monostearin MG 0:0/18:0/0:0 22.0900 21.8700 21.7900 21.1500 21.7000 21.9500 22.1600 22.4300 21.6000 21.6000 21.9000 21.8700 21.9400 21.8900 21.8600 22.2900 22.2400 21.8200 21.8100 22.0100 21.9300 21.3800 21.8400 21.8900 22.5000 21.7800 21.1800 22.0700 21.8800 21.9500 beta-Sitosterol Sitosterol 18.1600 17.8400 17.1900 14.9200 17.5000 16.2600 17.4100 17.7500 15.6300 17.3000 17.3400 16.9700 17.4400 17.1200 16.7100 17.1300 17.7300 16.0300 16.8400 16.8600 17.6000 15.4400 17.7600 17.7400 18.4400 15.6200 15.1200 17.5600 17.1300 17.4900 C10 hydrocarbon 19.0600 17.8900 18.3500 18.1900 18.2100 17.9000 17.7800 18.1400 19.1300 17.9600 17.6400 18.6100 20.9100 18.9900 18.6000 18.2200 17.8400 17.7900 17.5400 18.2000 18.7400 18 18.3300 17.4400 15.3100 17.9100 17.6600 18.1200 C11 hydrocarbon 16.2800 15.9600 16.1300 17.0400 16.1600 15.7700 16.4000 17.3300 17.6700 18.8500 16.6900 17.8700 16.0700 13.5600 15.2800 17.6900 17.3000 18.3500 18.6800 15.9700 17.1200 17.7200 14.5400 17.7100 14.2500 14.1500 14.2500 17.0800 C12 hydrocarbon 16.5300 16.2500 16.5900 16.4000 16.4600 15.9600 16.6500 17.5100 16.2900 16.6700 16.5700 15.8800 16.5700 16.1600 16.6600 16.1400 16.7100 16 16.1700 16.6100 16.8800 16.4700 16.5900 17.2000 16.1600 16.9500 16.5500 16.0400 16.5300 C13 hydrocarbon 17.9700 17.8300 17.9700 17.0600 17.9900 17.7400 18.0400 18.2700 17.6100 17.7200 17.8200 17.6400 17.9900 17.5700 17.8100 17.8000 18.2800 17.5600 17.8300 18.1400 18.2200 17.7500 18.0500 18.5100 17.5600 17.2000 18.0100 17.6600 18.0100 C14 Hydrocarbon 17.2700 17.0800 17.3300 15.7600 17.3000 16.8200 17.4900 17.4500 16.9400 17.1100 16.6100 16.8400 17.3900 16.7900 17.1300 17.1600 17.6800 16.9000 17.5500 17.2600 17.7600 17.0800 17.3700 16.2600 16.7600 14.9400 17.3300 17.0600 17.6100 C15 hydrocarbon 18.8300 18.4700 18.6200 17.7500 18.8000 18.6000 18.9000 18.4400 18.6200 18.5100 18.8400 18.1900 18.7700 18.4600 18.7800 18.6600 18.6100 18.4300 18.3600 17.3000 18.9000 16.5500 18.4000 18.5900 19.3300 18.3900 17.3700 18.5100 18.4800 18.8000 C16 Hydrocarbon 14.3400 13.5900 14.4600 13.4500 13.8900 14.3600 14.5200 13.7600 14.1800 C17 hydrocarbon 17.9400 16.8700 16.9000 17.6600 16.9400 17.7900 16.9400 17.3600 16.8900 16.6100 17.3800 16.9200 17.0700 13.9300 18.0800 18.0700 18.6200 16.6900 17.1000 17.3200 17.1600 16.8900 16.8900 16.7000 16.7200 17.2500 18.0600 18.1900 C18 Hydrocarbon 15.5500 15.5000 15.3500 15.2000 C19 hydrocarbon 18.4800 18.5900 16.9400 18.8100 18.4100 18.6800 18.1900 18.5200 17.6600 18.3200 18.5500 18.6200 18.1900 18.1400 18.6000 18.5200 18.2500 18.2000 18.5400 16.7200 18.1500 18.6400 18.7600 18.5500 18.5100 18.4300 18.3700 C20 Hydrocarbon 14.9000 14.7300 14.8400 14.9400 14.4500 14.8100 14.3900 14.3000 14.2800 14.6900 14.6200 15.0900 14.2100 14.2800 15.0100 15.2100 14.4300 C21 Hydrocarbon 17.2100 16.6800 17.3800 16.0600 17.1800 17.0400 17.5300 17.0800 17.3700 17.0900 17.2000 16.6700 17.3200 16.7900 17.2700 17.5900 17.6400 16.8700 16.5000 17.4400 17.7000 16.3500 17.2200 17.2200 18 16.8500 16.1700 17.3900 17.0600 17.0600 C22 hydrocarbon 17.0800 16.7500 15.2500 17.1400 17.3600 16.9800 16.5100 17.0400 16.5800 16.7500 16.4100 15.5300 17 17.3100 16.0200 16.1700 17.4100 16.0800 15.7300 16.4500 16.6900 C23 Hydrocarbon 15.0700 15.2800 15.6000 13.9500 15.7600 15.1200 15.0600 15.4500 15 14.3000 14.5600 15.8100 15.0500 15.6000 15.8400 15.0400 14.9600 15.3400 15.7300 14.0700 15.7800 15.7000 C24 Hydrocarbon 14.8900 15.2300 15.1600 15.2200 15.5400 14.8900 15.0300 15.7600 14.0700 15.3200 15.7400 14.9500 14.6400 C25 hydrocarbon 16.4700 15.9000 16.9800 16.5400 15.7000 16.4400 16.4100 16.2400 16.6200 16.4900 14.8700 16.5700 16.4400 16.2800 16.5600 15.8300 16.4300 16.3500 Campesterol Campesterol 19.9100 19.6900 20.2100 18.4500 20.3800 20.2400 20.0200 20.2200 18.6400 19.8300 19.7900 20.0400 19.9800 20.9400 19.5300 20.1000 20.1100 19.5800 19.9200 19.8500 20.0400 19.2900 19.8300 20.2500 20.7700 19.8100 19.2700 19.8600 20.1000 20.2900 Carnitine Carnitine 14.9100 15.5300 14.7800 Carnosine Carnosine 16.1500 17.2100 14.4200 17.5000 17.6200 16.6100 15.3400 14.3900 13.0400 18.2800 Cholesterol Cholesterol 25.1000 25.1600 25.1400 24.1900 26.1300 25.8700 25.1600 25.5800 24.5600 25.2600 25 25.0500 25.3100 25.6200 25.7800 25.3400 25.3800 25.7400 25.3900 24.8500 25.2100 24.5600 25.3100 26.2900 26 24.7600 24.7700 25.5800 25.8500 25.3700 Citric acid/isocitric acid Citric acid/Isocitric acid 19.4600 19.5400 19.4000 16.1200 19.6700 19.5300 20.0300 18.9600 18.6900 17.6500 19.6300 19.2000 19.3800 19.1600 18.0400 19.0200 19.5300 19.4400 19.0800 19.1100 20 15.3600 18.1400 19.7700 19.9100 18.0900 18.5000 19.8800 19.3400 19.5400 Creatinine Creatinine 21.8800 24.7700 25.1000 20.5000 24.9000 24.8300 24.9300 25.6000 24.3800 20.4700 25.2100 25.0700 25.1800 24.8800 20.7900 20.6700 25.1000 24.3800 24.5900 23.3800 25.1400 19.5900 21.7000 24.9400 25.2600 22.9400 21.4300 24.6500 24.8100 25.1300 Decanoic acid Capric acid 12.9600 13.2100 12.5100 13.8300 13.5200 13.6400 13.8900 14.0100 13.6900 13.3500 Dehydroalanine (possibly from cysteine) 2-Aminoacrylic acid 17.3100 16.9100 15.3800 17.2900 16.9600 17.4800 15.5000 16.3800 16.5300 16.9400 15.2000 17.8000 17.3200 16.4600 15.9900 15.1600 15.3800 16.7800 17.3800 17.7800 18.2200 16.5800 15.8100 17.7800 16.1600 17.4300 16.9100 Dehydroascorbic acid (possibly alpha-ketoglutarate) L-Dehydroascorbic acid 18.7400 18.4700 19.9300 17.3800 19.1200 18.8300 18.6500 18.8500 19.1700 18.3000 18.7800 18.4900 19.2000 19.8300 17.9300 20.1600 19.0300 19.4400 19.0400 18.8200 19.0800 17.0500 20.2600 19.0500 19.1500 18.5200 17.1100 19.3100 18.4600 19.1800 deuterated Myristic Acid (RTL std) 23.7900 23.6200 23.7200 22.7100 23.8000 23.5800 23.9500 24.2400 23.4000 23.3500 23.7800 23.6200 23.5600 23.4800 23.5000 23.8100 24.0300 23.6000 23.8200 23.5700 24.0300 22.6100 23.6200 23.8100 24.3500 23.4300 23.0400 23.9300 23.6700 23.9200 Dihydroxyacetone phosphate Dihydroxyacetone phosphate 18.7900 19.3900 18.5200 19.9500 19.2200 17.8300 18.0700 20.6600 18.9500 18.5200 20.0900 19.9000 19.5200 19.9900 19.3100 19.1400 19.4300 19.8900 20.0700 19.5500 19.6000 Disaccharide 16.9900 16.4800 17.6100 16.1500 16.7400 16.8900 17.9800 16.2800 16.5200 15.4700 16.5100 16.4400 18.0500 18.0500 17.8600 16.8000 16.7000 16.7200 16.4000 18.9300 17.4800 15.5900 17.1900 17.2300 16.9000 16.2300 17.5800 15.9800 16.4200 17.3500 Docosahexaenoic acid Docosahexaenoic acid 20.6100 18.7600 19.1800 19.8400 18.1000 19.6400 19.3600 19.6300 18.4900 20.3600 19.1200 19.5600 18.7900 21.4600 19.3100 21.0700 19.9800 20.4800 20.3700 19.7600 18.7200 20.8500 21.0400 21.1400 20.9800 20.0100 21.4500 20.3200 18.6500 19.2900 Docosanoic acid Behenic acid 12.7100 13.4600 13.3700 12.6400 12.1600 12.4600 11.9700 11.7600 13.3800 12.3700 13.0700 12.3500 12.7100 14.4300 15.9000 13.8300 Erythritol/Theitol Erythritol 16.4400 16.5500 16.4600 16.3600 15.3000 16.0200 16.4100 16.0300 16.3700 16.1200 16.3200 16.4200 16.4900 17.1400 16.6700 Ethanolamine Ethanolamine 13.2600 14.4100 16.8700 15.7800 14.1200 13.5400 14.6300 15.6000 17.8900 14.1400 14.6400 16.6900 18.1300 18.1800 15.4100 16.6300 14.5800 13.1900 17.2000 15.5700 14.5700 15.7400 19.9600 15.2600 Fructose-6-phosphate Fructose 6-phosphate 22.6900 22.2400 22.2900 21.9400 21.6200 22.1900 22.7300 22.7400 20.3700 22.6600 22.4400 22.7800 22.7800 21.8500 22.2700 22.3500 22.2500 22.4000 22.8400 23.4400 22.0500 21.9900 22.4500 22.4200 22.4100 22.6800 21.7800 23.2500 21.1000 22.3600 Fructose or similar ketohexose Ketohexose 18.7900 17.8500 16.4300 17.7600 17.8800 17 17.6400 15.6000 17.7200 16.9200 18.6400 17.9500 17.7400 17.2300 17.7900 17.4700 17.2800 17.3000 18.0100 18.2100 16.6700 17.8700 18.8800 18.0900 17.5900 16.3100 17.5200 15.6200 17.8500 Fumaric acid Fumaric acid 17.7600 16.5100 16.8500 16.0900 17.1800 18.1800 17.4200 16.3700 15.6000 17.5600 17.7000 16.8700 17.2800 17.3900 17.4700 17.2600 17.7100 15.2700 16.6500 16.7300 18.3100 15.7800 17.1300 18.6100 18.4500 15.9800 16.8400 16.2000 17.6700 16.6300 gamma-Hydroxybutyric acid 4-Hydroxybutyric acid 16.6300 12.4500 13.9900 14.7200 12.3800 14.6900 16.1000 13.6500 12.5800 15.2300 16.1700 13.1900 14.9800 13.9400 13.3600 13.2100 14.3500 gamma-Tocopherol gamma-Tocopherol 12.1000 12.2800 12.8700 13.9100 13.5700 12.5100 12.5600 13.4400 13.3900 14.3700 12.5300 12.9800 12.8600 Glucose-6-phosphate or similar Hexose 6-phosphate 24.2400 23.9400 23.9400 23.6100 22.7700 23.8900 24.5900 24.8100 21.5400 24.9600 24.2100 24.9400 24.3400 23.5100 23.5500 24.1500 24.0700 24.2100 24.4000 25.2200 23.3000 23.2900 24.4400 23.7000 24.3900 24.4900 23.4500 24.9800 22.6800 24.0500 Glucose and other aldohexoses Hexose 25.0300 23.8400 24.6600 24.0800 25.0700 24.6000 24.7900 25.5600 24.1800 25.3400 25.5800 24.7800 25.0800 24.9700 24.9000 24.8700 25 25.2500 24.9200 25.1800 25.5600 24.7300 25.2100 25.2900 25.2400 24.6400 24.7500 24.9800 24.3800 25.9400 Glutamic acid Glutamic acid 20.8100 22.2200 22.0400 21.1700 22.2200 22.3900 22.2700 22.1900 21.5000 20.4900 22.0400 20.9300 21.0800 23.1100 21.1200 21.4600 22.5800 21.5300 22.1600 20.8300 22.2300 20.6400 21.7200 22.9400 20.8000 19.7000 22.2100 22.3700 22.7000 Glutamine Glutamine 20.7100 21.7200 21.9700 18.6200 21.7700 21.9000 21.3600 22.1800 21.1600 18.5400 21.2300 22.0100 21.4100 22.3900 20.1000 19.9800 22.2000 21.8500 21.9200 20.5400 21.7700 19.7900 21.6800 21.7600 21.0700 21.5800 21.5900 22.1900 Glutathione (reduced) Glutathione 17.4700 17.3000 15.8100 17.1400 17.3600 16.0800 16.9900 17.0400 16.6200 16.3700 17.3100 16.7700 17.0700 18.4100 14.8900 15.7300 17.3800 Glycerol Glycerol 25.5600 23.1000 23.0500 25.0300 22.1000 23.6200 23.5600 23.8500 24.2100 24.6800 Glycerol 1-phosphate sn-Glycero-3-phosphate 23.0600 21.9400 22.7900 21.0200 22.3900 22.4300 22.4200 23.0900 20.4300 23.2500 22.4800 23.1900 23.2100 23.0100 22.2200 22.4500 22.5200 22.3700 22.8800 22.6000 22.5000 21.8200 22.7200 22.9400 23.1900 22.8500 22.4900 23.2500 21.9200 22.2600 Glycine Glycine 22.7700 22.8400 22.7100 22.7800 23.5100 23.1400 22.8600 24.3800 22.3900 21.7100 22.8200 22.2600 22.9600 23.3400 23.1400 22.6900 23.7200 23.3500 23.6200 22.0500 23.4400 22.1200 22.0300 23.2300 24.1100 22.3300 23.9400 23.7600 23.3500 23.2900 Glyoxylic acid Glyoxylic acid 13.2600 12.6400 11.5300 14.7200 14.3300 15.0900 12.1300 14.8200 12.3900 Gly-Pro Gly-Pro 15.3900 16.6500 15.6800 Heptadecanoic acid/Octadecanol 19 18.4500 18.8900 17.5500 18.3700 18.3400 19.1400 18.7400 18.2800 18.5300 18.5700 18 18.4700 18.3300 18.7300 19.0600 19.0700 18.2300 18.4600 19.0400 19.0400 17.1000 19 18.3800 19.3400 18.5500 17.5400 18.7100 18.0800 18.5900 Hexanoic acid (and/or Glycolic acid) Caproic acid 16.4800 16.8000 16.7100 15.8500 16.8000 15.4700 17.1900 17.2000 14.6200 15.9000 15.8500 Hexitols 17.2900 17.2400 17.3400 16.7300 17.1700 17.3200 16.8000 16.8500 17.3000 17.7600 16.7600 17.3300 17.2000 17.1500 16.5300 16.8400 16.6500 16.6100 17 16.8000 16.9700 16.2600 17.5100 16.8900 17.4500 17.1600 17.3600 16.7500 17.1200 16.6800 Homoserine Homoserine 17.8000 17.3700 17.7200 16.3500 17.2400 17.4300 17.9700 17.7700 17.1500 18.1400 17.4700 17 17.6700 17.1500 17.7500 17.3400 18.0100 17.1700 17.4500 17.8400 17.9100 16.5400 17.8200 17.3000 18.2700 17.4600 17.1400 17.5700 17.1600 17.5900 Hydroxyprolines 15.5000 15.3600 15.8300 15.7300 14.9400 15.5300 16.6200 15.6500 15.9800 16.3000 16.3500 15.7100 14.5700 16.4000 15.4800 15.6400 15.9300 15.3000 15.6100 15.5000 15.4300 16.2100 15.1200 15.0600 Hypotaurine Hypotaurine 16.6500 17.8500 16.3800 17.4900 18.1300 15.6900 17.7700 17.5000 17 16.7000 17.6300 19.8200 14.0400 15.7900 18.3500 18.3900 16.3800 18.2100 19.1700 16.2700 17 18.0900 17.4000 17.6500 Hypoxanthine Hypoxanthine 15.0200 12.1000 14.9100 15.3100 15.3000 15.8400 15.5500 11.5900 Inosine 5^-monophosphate IMP 15.3400 18.8700 17.3600 16.2100 17.8500 17.4200 14.6800 15.0800 Inosine/Adenosine 13.4400 14.3800 16.0900 12.3800 15.9000 14.7800 15.4800 14.1400 15.5700 15.8300 16.2600 14.5200 14.0200 15.7200 15.1000 14.1600 15.5400 Isoleucine/Leucine Leucine/Isoleucine 17.4900 17.6400 17.3100 16.4900 17.3300 17.7900 16.9800 18.2800 16.3900 15.3000 17.6500 17.2100 17.0200 18.9800 16.3700 17.0300 17.6500 17.1100 17.7400 16.8700 17.8800 15.0900 15.5900 17.6400 17.9800 17.1900 17.3900 17.8500 18.1600 17.7800 Lactic acid Lactic acid 25.9800 24.8900 25.7000 24.8100 25.8400 25.1600 25.2200 26.7100 24.7300 25.0300 26.6100 26.3300 26.3400 25.8100 25.4000 24.9600 25.5500 25.5300 26.1100 25.8200 25.7100 26.8800 25.4500 26.7500 25.7600 25.3200 25.0400 25.5000 24.8900 26.6200 Lauric acid Lauric acid 15.3700 16.9600 14.9600 Linoleic acid Linoleic acid 19.5100 19.6100 19.5600 21.1600 17.9400 17.4500 17.5300 17.5800 19.2400 18.1400 18.2100 19.6000 20.2200 19.5200 21.4900 18.3500 20.2400 18.3200 18.1100 18.5000 19.8100 20.8200 20.0600 18.1000 17.4400 20.5700 19.0900 17.5400 18.8200 Lysine Lysine 19.3600 23.2500 21.3700 18.9700 21.1300 20.3900 20.7400 20.8700 19.6300 17.5600 20.4300 22.5900 20.9000 21.5600 19.9900 17 21.5400 21.8300 21.0400 20.6400 21.1100 16.9900 18.6500 20.4200 21.8100 21.6000 20.8300 21.1300 20.5300 20.6300 Malic acid Malic acid 21.5400 21.2000 21.6200 20.0700 21.2400 21.9900 21.4500 22.4900 20.9300 21.5700 21.5500 21.1900 21.0300 22.4600 21.5800 21.2100 21.7300 21.3100 21.6400 21.5200 21.9700 20.1900 20.7300 22.1200 22.5400 21.2800 21.4900 21.8000 21.8800 21.6800 Malonic acid Malonic acid 14.8700 14.2900 14.4700 13.7600 12.7400 14.3300 15.0400 13.9900 14.5800 15.1000 14.7100 Methionine Methionine 15.2100 15.3700 15.7100 14.2600 15.2700 15.2800 15.0800 15.4400 16.5400 15.3600 15.7400 16.6200 15.2300 16.4700 16.0100 16.1600 14.9400 16.3000 14.7100 15.2200 16.9300 15.4600 15.9700 16.1000 15.5400 15.3500 Methionine sulfoxide Methionine sulfoxide 15.1200 15.6500 15.3600 14.5000 15.0300 15.1800 16.3300 15.7800 14.7400 12.6900 15.2700 15.7400 15.3200 15.9000 13.3500 16.6300 15.1900 15.8900 15.5000 14.7000 14.2200 16.2000 15.9100 15.5900 14.7400 MSTFA artifact 20.1700 19.8300 19.4700 18.8300 19.3300 19.7500 19.9300 20.1300 19.2100 18.9900 20.0500 19.7200 19.5900 19.9300 20.0400 19.9700 20.2700 19.7800 19.7100 19.6800 20.4100 19.7600 20.0200 20.7400 19.7400 19.5100 20.2700 20.4000 20.2100 Myoinositol Myo-inositol 22.5500 22.2400 23.3500 21.5400 24.7700 22.9000 21.9800 23.0100 21.5800 22.3300 22.2200 22.6700 22.9600 23.2300 23.0700 23.7400 23.0500 24.0700 22.5600 22.2900 22.8800 21.0800 23.5200 23.3100 23.4800 22.2500 22.6300 23.0700 22.7700 22.8900 Myoinositol-2-phosphate myo-Inositol 2-phosphate 18.7600 18.2100 17.4100 18.4400 17.2800 18.0100 18.2700 17.8100 15.5600 18.1300 18.0600 18.2600 17.7200 17.4500 17.6900 18.9500 17.3300 18.1100 18.2200 19.0700 17.5100 16.4800 18.7500 18.5400 18.6100 18.1900 17.8300 17.7400 16.3800 16.5700 Myristic acid or Pentadecanol Myristic acid 20.0100 19.4900 19.7400 18.5800 19.7000 19.3200 20.0400 19.7200 19.4100 19.6000 19.7800 19.0400 19.5300 19.2900 19.7900 20.0100 20.1200 19.2700 19.3700 19.9300 19.9500 18.1200 19.9900 19.2100 20.2300 19.5400 18.5300 19.5400 19.2400 19.9900 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 13.3900 12.7500 12.7100 12.9700 14.8400 12.8000 13.0100 12.8800 14.2900 13.7200 13.0300 13.8700 13.1100 13.4200 13.1700 Nonadecanoic acid Nonadecylic acid 17.3900 14.9000 14.2700 15.0100 15.0100 14.9100 15.0300 14.3400 15.1400 16.5300 13.6800 15.7800 15.8100 17.0400 Nonanoic acid Pelargonic acid 14.3900 13.0700 13.1600 13.4200 12.6500 12.9900 12.8100 12.8100 13.3000 14.0500 13.1600 13.3400 13.5800 13.6600 13.8800 13.6100 12.9700 Oleic acid Oleic acid 18.5700 18.5200 19.7800 18.7200 21.2200 18.6700 18.5600 18.6800 18.6600 18.4500 18.4800 17.3500 19.1800 19 18.9300 18.8900 18.4200 19.7100 18.7600 19.0800 18.8400 19.1800 17.8600 19.4600 18.9500 17.0800 19.2000 18.0200 18.6900 19.2100 O-Methylphosphate Methanolphosphate 22 22.8200 22.1500 21.6700 20.4000 22.2600 23.1500 21.6200 21.5400 19.0600 21.3300 21.3400 21 22.5300 21.3300 22.6600 22.8600 22.3100 22.7200 22.6200 22.7600 20.1800 19.7800 17.8000 23.6300 22.1300 21.8700 23.6100 22.3900 20.8600 O-Phosphocolamine Phosphoethanolamine 19.0200 17.8500 20.1600 17.3300 21.0200 18.8800 18.5700 18.5900 14.7500 18.6700 18.6000 18.2200 18.6200 19.6100 18.7300 20.7800 19.1700 19.8200 18.8500 18.6600 18.9500 16.0900 21.0500 19.6600 19.9800 19.0800 18.3300 19.2500 18.7700 19.0700 Palmitic acid Palmitic acid 24.8100 24.1500 24.5100 23.6900 24.2400 24.2300 24.9200 24.4300 24.0900 24.5200 24.4000 23.9300 24.4200 24.2600 24.6400 24.7800 24.8300 24.3000 24.3500 24.7800 24.6500 23.3700 24.7300 24.2800 24.9400 24.3300 23.6800 24.5000 23.9700 24.7700 Palmitoleic acid Palmitoleic acid 15.5200 16.6600 12.5900 18.9100 15.3800 16.4600 15.7500 16.4500 16.8300 16.1200 16.8700 17.7200 16.9300 18.6500 16.4300 18.1800 16.4600 17.4700 16.3200 16.4700 16.8800 16.6800 15.7300 15.3100 16.8000 17.1600 16.1100 17.6800 Pantothenic acid Pantothenic acid 18.0700 17.7000 17.6900 16.5900 18.5800 17.9900 17.9200 18.6400 17.0500 17.5500 17.8700 16.9100 17.5900 18.4800 17.8000 18.2800 18.1900 18.2500 17.7900 18.0900 18.4600 15.9300 17.5800 18.0700 18.8600 17.4000 16.4000 18.4000 18.0900 18.1500 Pentadecanoic acid/Hexadecanol 19.0200 18.9300 18.9400 17.6200 18.6200 18.9900 19.2300 19.8200 18.2200 19.1700 19.5700 19.2300 18.7300 18.4700 18.6900 19.5000 18.8400 19.3500 19.3300 19.3500 17.5900 18.9500 19.2500 19.5600 18.8200 18.0700 18.8100 19.5100 Pentitols Arabitol 14.9500 14.5100 14.8100 14.6000 15.0600 15.7100 16.1800 15.9800 14.9500 15.3100 16.8500 16.5200 15.9800 16.8900 15.1700 15.7900 14.6800 16.8200 14.6200 15.5300 14.8500 14.9400 15.2900 15.5100 14.4300 15.6600 16.6600 15.7700 Phenol Phenol 14.7000 13.9300 15.4600 14.8300 15.7300 Phenylalanine Phenylalanine 17.2900 18.8900 18.1200 17.7400 17.5900 18.0800 18.1200 18.2000 17.4300 17.9600 18.7400 18.1000 17.8900 18.8000 17.6200 17.2400 18.6100 17.7600 18.0700 17.6500 18.2200 16.3500 17.3700 17.5100 18.6000 17.3200 17.9900 18.6000 17.9600 18.2200 Phosphoenolpyruvic acid Phosphoenolpyruvic acid 13.8500 14.3300 14.2600 14.1400 13.4800 15.0100 12.9100 15.0100 14.6900 13.1600 12.2300 13.6000 13.6900 17.9300 14.1700 Phosphoric acid Phosphoric acid 26.7100 26.6300 26.6000 25.8700 26.5700 26.6100 26.5400 26.9800 25.5100 26.1700 26.7900 26.6900 26.6300 26.7100 26.2800 26.3800 26.7000 26.3900 26.6100 26.4300 26.1200 26.2100 26.4200 26.8700 27.0600 26.0200 26.3900 26.7400 26.7400 26.9500 Proline Proline 18.2600 18.2500 18.2200 14.1400 15.2800 18.6800 18.2400 18.0600 19.0400 18.8800 Prunetin or similar isoflavone 15.1800 14.8300 14.5800 13.1200 14.3900 15.1100 15.5600 15.8200 14.3000 14 14.3000 14.5100 15.3500 15.4700 15.5300 15.8800 15.3200 14.4800 14.8700 14.7800 14.9300 14.3000 15.3600 15.1400 17.0300 14.3900 13.5400 14.6300 15.0100 14.6400 Pseudouridine Pseudouridine 14.7900 16.9500 15.3400 13.2300 17.3300 17.7800 14.3400 Pyrophosphate Pyrophosphate 19.9600 22.8300 22.1000 16.3300 21.2100 22.3700 22.7800 21.9900 18.6700 17.2200 21.8800 21.6700 21.8100 22.0600 16.9600 19.3100 22.5600 22.2000 23.1300 22.2900 22.2900 18.9400 20.2000 22.9900 21.4200 14.9100 23.3900 22.3300 21.0300 Pyrrole -2-carboxylic acid Pyrrole-2-carboxylic acid 13.9100 13.9600 13.0600 13.2800 13.8500 12.4900 13.7800 13.8500 13.5200 13.4000 13.9900 13.8400 14.0200 13.5100 13.9700 13.6700 14.0700 14.0300 13.6900 Pyruvic acid Pyruvic acid 16.7700 16.3700 16.3900 15.4100 16.6100 16.4100 16.7200 16.5900 16 14.4200 17.6300 16.4300 17.6600 16.1900 16.4000 16.8800 17.6200 16.4500 16.5000 17.7700 16.1200 15.6100 16.6200 15.9400 16.5200 16.6000 16.7300 15.7300 Serine Serine 20.6400 20.5300 20.6500 19.0100 20.6700 20.6500 20.8700 21.6300 20.3200 17.7500 20.8600 20.0200 20.7900 21.2000 20.2200 20.1100 21.3900 21.3100 21.2900 20.2300 21.2800 17.2600 20.0500 20.6100 21.6200 20.5100 19.9100 21.1900 20.7800 20.7900 Siloxanes_R1 18.1500 17.5900 17.5300 17.5700 17.4000 17.4500 17.5900 18.0300 17.2700 17.9200 17.6200 17.5400 17.4500 17.3400 18.0500 17.8700 17.5900 17.3700 17.6200 17.3900 17.7900 19.2300 17.8200 17.6200 17.9600 17.1300 18.3200 17.7400 17.7200 17.9600 Siloxanes_R10 13.3500 14.3700 15.0600 14.8800 Siloxanes_R11 14.4400 15.1800 12.6400 14.8600 Siloxanes_R2 16.0800 15.7000 16.5800 16.7400 15.4900 15.6900 18.1000 17.4800 15.2600 17.4100 17.2600 16.4200 15.2000 17.8700 19.1300 16.1000 15.6800 15.6100 15.6100 15.7300 17.7700 16.9500 16.8800 17.5200 16.6400 16.4000 18.3300 17.5300 16.9700 17.9400 Siloxanes_R3 17.1900 17.3200 17.0600 17.6100 17.2800 17.3200 18.1600 17.2100 18.0100 17.5000 17.5800 18.1700 17.4500 17.2700 17.6300 18.2100 17.7000 17.2300 17.6800 19.1900 17.0900 18.4000 17.8200 17.6200 17.2300 17.3800 Siloxanes_R4 15.3400 13.9500 13.4000 15.2400 13.2300 14.0100 13.9600 14.3400 13.1100 17.3900 13.8400 14.0700 13.9400 13.9400 17.9500 15.5100 14.3400 13.6300 13.5900 14.3700 13.7400 17.3500 15.4700 14.0300 13.9600 14.1000 16.8900 13.9200 13.8800 14.2300 Siloxanes_R5 13.0400 13.1100 14.6200 14.5900 13.7200 16.0900 13.3200 16.5600 Siloxanes_R6 15.6700 13.9100 15.7700 16.4000 14.6000 14.9900 18.9200 16.4700 14.8800 13.8500 16.2800 15.5400 14.9300 20.9200 14.2100 15.4300 14.6100 15.2000 15.0200 15.5700 14.8300 15.9100 15.9300 15.6200 16.0800 15.6700 17.3200 15.8600 15.8000 15.8400 Siloxanes_R7 14.5600 14.7000 15.1900 15.2000 13.5800 14.3700 15.1800 15.7100 15.6700 14.9300 14.3900 16.2600 13.4600 14.4300 13.9200 14.8900 14.6500 15.0200 13.5400 16.4900 14.8700 15.2000 15.2900 14.7400 15.5700 15.1000 14.9900 Siloxanes_R8 14.5100 14.3800 14.8500 15.6500 14.8000 14.7800 14.2100 11.4200 Siloxanes_R9 13.4600 13.6600 14.5900 13.3700 14.5700 13.3900 14.0700 14.3200 13.0100 15.4200 14.1500 13.7700 Spermidine Spermidine 13.8300 14.5300 15.8800 18.8500 15.6300 14.0900 15.2500 14.5300 13.7700 13.8800 14 15.2900 15.7600 15.6900 14.9900 14.1900 14.1900 13.4900 15.3300 13.3400 14.6900 Squalene Squalene 19.5400 18.9700 18.9800 17.3400 17.5500 19.3400 19.3100 19.5300 18.2900 18.6000 18.9900 19.0300 18.8200 20.3600 18.6400 18.7400 19.7800 18.6600 19.2800 18.8400 19.3400 18.1500 18.7400 19.6100 20.2400 18.5700 18.5400 19.4100 18.8700 19.2300 Stearamide Stearamide 18.1300 14.2700 16.2400 15.7200 Stearic acid Stearic acid 25.3800 24.8800 25.1800 24.1700 24.7800 24.8600 25.5200 25.1200 24.8600 25.0600 25.1000 24.4900 24.9200 24.9600 25.2200 25.4200 25.5300 24.8000 24.8800 25.3800 25.3400 23.7800 25.2300 24.7200 25.5000 25.1400 24.1300 25.0500 24.6200 25.4700 Succinic acid Succinic acid 22.1600 21.2300 21.5900 20.3400 21.1600 21.3300 20.8700 22.1300 20.6000 21.2600 21.6000 22.1200 20.8800 22.3300 21 20.6800 21.5100 20.7700 21.7200 21.5400 21.9000 20.8700 21.2000 21.9900 21.9400 20.9300 21.4000 21.4300 21.3700 22.0300 Sucrose and similar disaccharides Hexose disaccharide 16.2900 14.0300 16.8900 13.2400 13.1400 12.7400 14.2000 12.8300 14.1700 17.2700 15.1200 16.6500 14.5200 12.7700 14.5400 17.5000 16.0900 14.9400 22.0700 13.5700 12.3200 15.0600 14.1700 13.6100 Taurine Taurine 20.5600 25.8500 25.5600 24.0600 24.1200 25.5000 25.6500 24.8300 21.0100 25.9600 25.5400 23.5400 25.9900 14.5100 19.9400 24.5900 24.8800 25.0800 24.9400 25.4700 20.5700 25.3000 24.9700 24.5800 21.8700 25.1400 25.5100 25.5500 Tetradecanedioic acid Tetradecanedioic acid 15.5200 13.1400 14.3700 12.5700 14.0900 13.9600 15.1400 14.3300 13.9200 14.7500 15.1500 13.9800 14.6500 14.4900 15.1000 15.7200 13.8800 15.5600 14.7400 12.6600 15.9000 14.7300 15.5700 14.7800 14.7100 15.3500 Threonic acid/erythronic acid 17.8000 14.7600 16.2300 15.6500 15.9800 16.0900 Threonine Threonine 21.0600 20.7500 20.3900 19.3100 20.3400 20.4400 20.9700 21.3500 20.1500 18.5200 21.1000 20.2100 20.5900 21.1400 20.0600 19.9500 21.4000 21.0500 21.0900 20.2800 21.1900 18.8500 20.2300 20.2700 21.6600 20.7700 20.7300 21.0200 20.6600 20.7400 Tiglic acid Tiglic acid 14.2500 13.5000 14.1300 13.1000 13.3800 13.9300 13.6000 14.2200 14.0700 14.6100 13.3200 Trisaccharide Hexose trisaccharide 14.8800 16.1300 13.6000 13.9600 17.5900 16.3800 13.8800 16.1700 15.8500 15.1000 14.7600 15.5400 15.4000 Tryptamine/Norepinephrine 13.2500 13.3600 13.8500 13.4700 18.8500 13.0300 13.2900 13.8100 13.5500 12.9000 12.7200 13.8100 12.8900 14.0900 13.8300 13.8300 12.5000 13.3900 13.2700 12.4000 13.6800 13.1500 15.0100 13.7200 14.8700 14.0300 13.2400 13.6100 Tyrosine Tyrosine 18.7500 19.0700 18.7300 17.3500 18.6500 18.7600 19.5000 19.7100 17.9300 17.9000 19.6400 19.0600 18.9900 19.9700 17.8700 17.2500 19.8400 19.2500 19.6900 18.9400 19.6600 15.1600 18.4300 19.1300 20.4300 19.3600 18.0800 19.9900 19.0100 18.0700 Unknown-possibly propylene glycol 16.7000 23.1900 16.0600 18.5900 15.4400 15.7600 16.3800 17.0300 15.8700 15.0900 17.2000 22.5400 16.2200 16.1900 15.9300 17.3200 15.9500 16.6100 15.9200 16.2400 22.0500 15.9300 16.2200 15.6500 14.0300 15.7100 18.3800 18.1100 Uracil Uracil 13.0900 14.3000 12.9000 15.3200 13.4700 13.6500 14.2800 12.9900 Urea Urea 24.9500 24.0700 24.0800 22.7300 23.5600 24.3500 24.8700 24.2300 23.7300 23.1300 24.5700 23.7400 24.3300 24.7200 23.4000 23.8300 24.6400 24.3200 23.7800 24.1900 24.5700 22.5300 24.5300 24.1800 22.9100 24.1400 23.4300 24.2700 23.9500 24.0100 Uric acid Uric acid 14.7800 15.7100 16.1800 15.5300 14.6200 15.7400 16.2000 14.7000 15.8800 15.8900 14.5300 Uridine Uridine 17.5700 16.8400 17.2600 16.2300 17.2600 17.2300 17.5700 17.1400 16.7300 17.0400 17.4200 16.4200 17.3800 16.8900 17.1500 17.3800 17.9500 16.5800 17.1100 17.4900 17.7600 16.4100 17.8100 17.3500 18.1500 17.1200 16.6600 17.4600 17.1000 17.5800 Valine Valine 19.1200 19.7700 19.1700 17.8100 19.5200 19.7900 19.3000 20.2000 18.4200 16.3900 19.6200 19.3300 18.9200 20.2100 17.3300 18.4400 19.7000 18.6700 19.9100 18.3700 19.9100 16.2000 16.3500 19.1900 20.2800 18.2400 15.3300 20.1200 19.8100 19.7600