Amino acids 
Alanine_2TMS 116.0896116.0896Alanine_2TMS116.0896116.08901+Alanine_2TMS116.0890 
Alanine_2TMS 116.0896116.0896Alanine_2TMS116.0896149.04491+Alanine_2TMS149.0449 
Alanine_2TMS 116.0896116.0896Alanine_2TMS116.0896204.08711+Alanine_2TMS204.0871 
Alanine_3TMS 188.1291188.1291Alanine_3TMS188.1291188.12851+Alanine_3TMS188.1285 
Alanine_3TMS 188.1291188.1291Alanine_3TMS188.1291262.14791+Alanine_3TMS262.1479 
Alanine_3TMS 188.1291188.1291Alanine_3TMS188.1291198.05551+Alanine_3TMS198.0555 
Arginine_3TMS 157.1161157.1161Arginine_3TMS157.1161157.11551+Arginine_3TMS157.1155 
Arginine_3TMS 157.1161157.1161Arginine_3TMS157.1161373.20371+Arginine_3TMS373.2037 
Arginine_3TMS 157.1161157.1161Arginine_3TMS157.1161256.16651+Arginine_3TMS256.1665 
Asparagine_2TMS 100.0583100.0583Asparagine_2TMS100.0583100.05781+Asparagine_2TMS100.0578 
Asparagine_2TMS 100.0583100.0583Asparagine_2TMS100.0583201.08731+Asparagine_2TMS201.0873 
Asparagine_2TMS 100.0583100.0583Asparagine_2TMS100.0583243.09831+Asparagine_2TMS243.0983 
Asparagine_3TMS 188.0932188.0932Asparagine_3TMS188.0932188.09271+Asparagine_3TMS188.0927 
Asparagine_3TMS 188.0932188.0932Asparagine_3TMS188.0932316.12211+Asparagine_3TMS316.1221 
Asparagine_3TMS 188.0932188.0932Asparagine_3TMS188.0932231.13431+Asparagine_3TMS231.1343 
Aspartic acid_2TMS 130.0688130.0688Aspartic acid_2TMS130.0688130.06831+Aspartic acid_2TMS130.0683 
Aspartic acid_2TMS 130.0688130.0688Aspartic acid_2TMS130.0688160.07881+Aspartic acid_2TMS160.0788 
Aspartic acid_2TMS 130.0688130.0688Aspartic acid_2TMS130.0688215.14621+Aspartic acid_2TMS215.1462 
Aspartic acid_3TMS 188.1291188.1291Aspartic acid_3TMS188.1291188.12851+Aspartic acid_3TMS188.1285 
Aspartic acid_3TMS 188.1291188.1291Aspartic acid_3TMS188.1291218.10271+Aspartic acid_3TMS218.1027 
Aspartic acid_3TMS 188.1291188.1291Aspartic acid_3TMS188.1291232.11841+Aspartic acid_3TMS232.1184 
Aspartic acid_4TMS 279.1273279.1273Aspartic acid_4TMS279.1273279.12681+Aspartic acid_4TMS279.1268 
Aspartic acid_4TMS 279.1273279.1273Aspartic acid_4TMS279.1273290.14221+Aspartic acid_4TMS290.1422 
Aspartic acid_4TMS 279.1273279.1273Aspartic acid_4TMS279.1273406.17161+Aspartic acid_4TMS406.1716 
Ornithine_4TMS 142.1052142.1052Ornithine_4TMS142.1052142.10471+Ornithine_4TMS142.1047 
Ornithine_4TMS 142.1052142.1052Ornithine_4TMS142.1052258.13401+Ornithine_4TMS258.1340 
Ornithine_4TMS 142.1052142.1052Ornithine_4TMS142.1052174.11291+Ornithine_4TMS174.1129 
Ornithine_4TMS 142.1052142.1052Ornithine_4TMS142.1052200.09211+Ornithine_4TMS200.0921 
Ornithine_4TMS 142.1052142.1052Ornithine_4TMS142.1052214.14421+Ornithine_4TMS214.1442 
Amino Acids 
Citric acid_4TMS 257.0665257.0665Citric acid_4TMS257.0665257.06601+Citric acid_4TMS257.0660 
Citric acid_4TMS 257.0665257.0665Citric acid_4TMS257.0665375.11101+Citric acid_4TMS375.1110 
Citric acid_4TMS 257.0665257.0665Citric acid_4TMS257.0665273.09731+Citric acid_4TMS273.0973 
Citric acid_4TMS 257.0665257.0665Citric acid_4TMS257.0665347.11611+Citric acid_4TMS347.1161 
Cysteine_3TMS 157.0685157.0685Cysteine_3TMS157.0685157.06791+Cysteine_3TMS157.0679 
Cysteine_3TMS 157.0685157.0685Cysteine_3TMS157.0685294.11991+Cysteine_3TMS294.1199 
Cysteine_3TMS 157.0685157.0685Cysteine_3TMS157.0685218.10271+Cysteine_3TMS218.1027 
Cysteine_3TMS 157.0685157.0685Cysteine_3TMS157.0685220.10061+Cysteine_3TMS220.1006 
Cysteine_4TMS 216.0876216.0876Cysteine_4TMS216.0876216.08711+Cysteine_4TMS216.0871 
Cysteine_4TMS 216.0876216.0876Cysteine_4TMS216.0876218.10271+Cysteine_4TMS218.1027 
Cysteine_4TMS 216.0876216.0876Cysteine_4TMS216.0876266.10611+Cysteine_4TMS266.1061 
Cysteine_4TMS 216.0876216.0876Cysteine_4TMS216.0876296.05971+Cysteine_4TMS296.0597 
Glutamic acid_3TMS 230.1033230.1033Glutamic acid_3TMS230.1033230.10271+Glutamic acid_3TMS230.1027 
Glutamic acid_3TMS 230.1033230.1033Glutamic acid_3TMS230.1033348.14771+Glutamic acid_3TMS348.1477 
Glutamic acid_3TMS 230.1033230.1033Glutamic acid_3TMS230.1033363.17121+Glutamic acid_3TMS363.1712 
Glutamic acid_3TMS 230.1033230.1033Glutamic acid_3TMS230.1033246.13401+Glutamic acid_3TMS246.1340 
Glutamic acid_2TMS 163.0616163.0616Glutamic acid_2TMS163.0616163.06111+Glutamic acid_2TMS163.0611 
Glutamic acid_2TMS 163.0616163.0616Glutamic acid_2TMS163.0616174.11291+Glutamic acid_2TMS174.1129 
Glutamic acid_2TMS 163.0616163.0616Glutamic acid_2TMS163.0616230.10331+Glutamic acid_2TMS230.1033 
Glycine_3TMS 174.1134174.1134Glycine_3TMS174.1134174.11291+Glycine_3TMS174.1129 
Glycine_3TMS 174.1134174.1134Glycine_3TMS174.1134276.12661+Glycine_3TMS276.1266 
Glycine_3TMS 174.1134174.1134Glycine_3TMS174.1134248.13221+Glycine_3TMS248.1322 
Histidine_3TMS 154.0926154.0926Histidine_3TMS154.0926154.09211+Histidine_3TMS154.0921 
Histidine_3TMS 154.0926154.0926Histidine_3TMS154.0926254.15031+Histidine_3TMS254.1503 
Histidine_3TMS 154.0926154.0926Histidine_3TMS154.0926356.16401+Histidine_3TMS356.1640 
Histidine_3TMS 154.0926154.0926Histidine_3TMS154.0926238.11901+Histidine_3TMS238.1190 
Histidine_4TMS 326.1904326.1904Histidine_4TMS326.1904326.18991+Histidine_4TMS326.1899 
Histidine_4TMS 326.1904326.1904Histidine_4TMS326.1904428.20361+Histidine_4TMS428.2036 
Histidine_4TMS 326.1904326.1904Histidine_4TMS326.1904400.20921+Histidine_4TMS400.2092 
Hydroxyproline_3TMS 140.0895140.0895Hydroxyproline_3TMS140.0895140.08901+Hydroxyproline_3TMS140.0890 
Hydroxyproline_3TMS 140.0895140.0895Hydroxyproline_3TMS140.0895304.15841+Hydroxyproline_3TMS304.1584 
Hydroxyproline_3TMS 140.0895140.0895Hydroxyproline_3TMS140.0895230.13911+Hydroxyproline_3TMS230.1391 
Isoleucine_2TMS 158.1365158.1365Isoleucine_2TMS158.1365158.13601+Isoleucine_2TMS158.1360 
Isoleucine_2TMS 158.1365158.1365Isoleucine_2TMS158.1365218.10271+Isoleucine_2TMS218.1027 
Isoleucine_2TMS 158.1365158.1365Isoleucine_2TMS158.1365232.15531+Isoleucine_2TMS232.1553 
L_Glutamine_3TMS 149.0460149.0460L_Glutamine_3TMS149.0460149.04541+L_Glutamine_3TMS149.0454 
L_Glutamine_3TMS 149.0460149.0460L_Glutamine_3TMS149.0460156.08391+L_Glutamine_3TMS156.0839 
L_Glutamine_3TMS 149.0460149.0460L_Glutamine_3TMS149.0460221.08491+L_Glutamine_3TMS221.0849 
Leucine_2TMS 158.1365158.1365Leucine_2TMS158.1365158.13601+Leucine_2TMS158.1360 
Leucine_2TMS 158.1365158.1365Leucine_2TMS158.1365218.10271+Leucine_2TMS218.1027 
Leucine_2TMS 158.1365158.1365Leucine_2TMS158.1365232.15531+Leucine_2TMS232.1553 
Lysine_3TMS 156.1209156.1209Lysine_3TMS156.1209156.12031+Lysine_3TMS156.1203 
Lysine_3TMS 156.1209156.1209Lysine_3TMS156.1209333.12751+Lysine_3TMS333.1275 
Lysine_3TMS 156.1209156.1209Lysine_3TMS156.1209362.22361+Lysine_3TMS362.2236 
Threonine_3TMS 202.1083202.1083Threonine_3TMS202.1083202.10781+Threonine_3TMS202.1078 
Threonine_3TMS 202.1083202.1083Threonine_3TMS202.1083355.06991+Threonine_3TMS355.0699 
Threonine_3TMS 202.1083202.1083Threonine_3TMS202.1083218.13911+Threonine_3TMS218.1391 
Threonine_3TMS 202.1083202.1083Threonine_3TMS202.1083221.08491+Threonine_3TMS221.0849 
Threonine_3TMS 202.1083202.1083Threonine_3TMS202.1083291.15021+Threonine_3TMS291.1502 
Lysine_4TMS 156.1209156.1209Lysine_4TMS156.1209156.12031+Lysine_4TMS156.1203 
Lysine_4TMS 156.1209156.1209Lysine_4TMS156.1209174.11291+Lysine_4TMS174.1129 
Lysine_4TMS 156.1209156.1209Lysine_4TMS156.1209434.26311+Lysine_4TMS434.2631 
Methionine_2TMS 176.0929176.0929Methionine_2TMS176.0929176.09241+Methionine_2TMS176.0924 
Methionine_2TMS 176.0929176.0929Methionine_2TMS176.0929293.12951+Methionine_2TMS293.1295 
Methionine_2TMS 176.0929176.0929Methionine_2TMS176.0929202.10831+Methionine_2TMS202.1083 
Methionine_2TMS 176.0929176.0929Methionine_2TMS176.0929250.11171+Methionine_2TMS250.1117 
Phenylalanine_2TMS 192.1208192.1208Phenylalanine_2TMS192.1208192.12031+Phenylalanine_2TMS192.1203 
Phenylalanine_2TMS 192.1208192.1208Phenylalanine_2TMS192.1208218.10271+Phenylalanine_2TMS218.1027 
Phenylalanine_2TMS 192.1208192.1208Phenylalanine_2TMS192.1208266.13961+Phenylalanine_2TMS266.1396 
Proline_2TMS 142.1052142.1052Proline_2TMS142.1052142.10471+Proline_2TMS142.1047 
Proline_2TMS 142.1052142.1052Proline_2TMS142.1052256.09761+Proline_2TMS256.0976 
Proline_2TMS 142.1052142.1052Proline_2TMS142.1052341.01781+Proline_2TMS341.0178 
Proline_2TMS 142.1052142.1052Proline_2TMS142.1052216.12401+Proline_2TMS216.1240 
Serine_3TMS 204.1240204.1240Serine_3TMS204.1240204.12341+Serine_3TMS204.1234 
Serine_3TMS 204.1240204.1240Serine_3TMS204.1240218.10271+Serine_3TMS218.1027 
Serine_3TMS 204.1240204.1240Serine_3TMS204.1240278.14281+Serine_3TMS278.1428 
Serine_4TMS 290.1428290.1428Serine_4TMS290.1428290.14221+Serine_4TMS290.1422 
Serine_4TMS 290.1428290.1428Serine_4TMS290.1428350.18231+Serine_4TMS350.1823 
Serine_4TMS 290.1428290.1428Serine_4TMS290.1428378.17671+Serine_4TMS378.1767 
Taurine_3TMS 225.0442225.0442Taurine_3TMS225.0442225.04371+Taurine_3TMS225.0437 
Taurine_3TMS 225.0442225.0442Taurine_3TMS225.0442326.10921+Taurine_3TMS326.1092 
Taurine_3TMS 225.0442225.0442Taurine_3TMS225.0442238.03891+Taurine_3TMS238.0389 
Tryptophan_3TMS 202.1052202.1052Tryptophan_3TMS202.1052202.10471+Tryptophan_3TMS202.1047 
Tryptophan_3TMS 202.1052202.1052Tryptophan_3TMS202.1052291.14971+Tryptophan_3TMS291.1497 
Tryptophan_3TMS 202.1052202.1052Tryptophan_3TMS202.1052292.15221+Tryptophan_3TMS292.1522 
Tryptophan_2TMS_N,O 130.0661130.0661Tryptophan_2TMS_N,O130.0661130.06561+Tryptophan_2TMS_N,O130.0656 
Tryptophan_2TMS_N,O 130.0661130.0661Tryptophan_2TMS_N,O130.0661305.14891+Tryptophan_2TMS_N,O305.1489 
Tryptophan_2TMS_N,O 130.0661130.0661Tryptophan_2TMS_N,O130.0661218.10271+Tryptophan_2TMS_N,O218.1027 
Tryptophan_1TMS 130.0654130.0654Tryptophan_1TMS130.0654130.06491+Tryptophan_1TMS130.0649 
Tryptophan_1TMS 130.0654130.0654Tryptophan_1TMS130.0654203.12761+Tryptophan_1TMS203.1276 
Tryptophan_1TMS 130.0654130.0654Tryptophan_1TMS130.0654227.02181+Tryptophan_1TMS227.0218 
Tyrosine_3TMS 218.1033218.1033Tyrosine_3TMS218.1033218.10271+Tyrosine_3TMS218.1027 
Tyrosine_3TMS 218.1033218.1033Tyrosine_3TMS218.1033354.17411+Tyrosine_3TMS354.1741 
Tyrosine_3TMS 218.1033218.1033Tyrosine_3TMS218.1033280.15481+Tyrosine_3TMS280.1548 
Valine_2TMS 144.1208144.1208Valine_2TMS144.1208144.12031+Valine_2TMS144.1203 
Valine_2TMS 144.1208144.1208Valine_2TMS144.1208261.10861+Valine_2TMS261.1086 
Valine_2TMS 144.1208144.1208Valine_2TMS144.1208218.10271+Valine_2TMS218.1027 
Imidazole 
Creatinine_3TMS 189.0885189.0885Creatinine_3TMS189.0885189.08791+Creatinine_3TMS189.0879 
Creatinine_3TMS 189.0885189.0885Creatinine_3TMS189.0885314.15351+Creatinine_3TMS314.1535 
Creatinine_3TMS 189.0885189.0885Creatinine_3TMS189.0885329.17691+Creatinine_3TMS329.1769 
Carbohydrates 
Fructose_5TMS isomer 1 217.1080217.1080Fructose_5TMS isomer 1217.1080217.10751+Fructose_5TMS isomer 1217.1075 
Fructose_5TMS isomer 1 217.1080217.1080Fructose_5TMS isomer 1217.1080277.14701+Fructose_5TMS isomer 1277.1470 
Fructose_5TMS isomer 1 217.1080217.1080Fructose_5TMS isomer 1217.1080307.15761+Fructose_5TMS isomer 1307.1576 
Fructose_5TMS isomer 2 217.1080217.1080Fructose_5TMS isomer 2217.1080217.10751+Fructose_5TMS isomer 2217.1075 
Fructose_5TMS isomer 2 217.1080217.1080Fructose_5TMS isomer 2217.1080277.14701+Fructose_5TMS isomer 2277.1470 
Fructose_5TMS isomer 2 217.1080217.1080Fructose_5TMS isomer 2217.1080307.15761+Fructose_5TMS isomer 2307.1576 
Glucose_5TMS isomer 1 205.1080205.1080Glucose_5TMS isomer 1205.1080205.10751+Glucose_5TMS isomer 1205.1075 
Glucose_5TMS isomer 1 205.1080205.1080Glucose_5TMS isomer 1205.1080217.07451+Glucose_5TMS isomer 1217.0745 
Glucose_5TMS isomer 1 205.1080205.1080Glucose_5TMS isomer 1205.1080319.15761+Glucose_5TMS isomer 1319.1576 
Glucose_5TMS isomer 2 205.1080205.1080Glucose_5TMS isomer 2205.1080205.10751+Glucose_5TMS isomer 2205.1075 
Glucose_5TMS isomer 2 205.1080205.1080Glucose_5TMS isomer 2205.1080217.07451+[M+]217.10751+
Glucose_5TMS isomer 2 205.1080205.1080Glucose_5TMS isomer 2205.1080319.15761+Glucose_5TMS isomer 2319.1576 
Galactose_5TMS isomer 1 205.1080205.1080Galactose_5TMS isomer 1205.1080205.10751+Galactose_5TMS isomer 1205.1075 
Galactose_5TMS isomer 1 205.1080205.1080Galactose_5TMS isomer 1205.1080217.07451+Galactose_5TMS isomer 1217.0745 
Galactose_5TMS isomer 1 205.1080205.1080Galactose_5TMS isomer 1205.1080319.15761+Galactose_5TMS isomer 1319.1576 
Galactose_5TMS isomer 2 205.1080205.1080Galactose_5TMS isomer 2205.1080205.10751+Galactose_5TMS isomer 2205.1075 
Galactose_5TMS isomer 2 205.1080205.1080Galactose_5TMS isomer 2205.1080217.07451+[M+]217.10751+
Galactose_5TMS isomer 2 205.1080205.1080Galactose_5TMS isomer 2205.1080319.15761+Galactose_5TMS isomer 2319.1576 
Purines 
Hypoxanthine_2TMS 206.0988206.0988Hypoxanthine_2TMS206.0988206.09821+Hypoxanthine_2TMS206.0982 
Hypoxanthine_2TMS 206.0988206.0988Hypoxanthine_2TMS206.0988265.09361+Hypoxanthine_2TMS265.0936 
Hypoxanthine_2TMS 206.0988206.0988Hypoxanthine_2TMS206.0988280.11701+Hypoxanthine_2TMS280.1170 
Organic acids 
Malic acid_3TMS 189.1136189.1136Malic acid_3TMS189.1136189.11311+Malic acid_3TMS189.1131 
Malic acid_3TMS 189.1136189.1136Malic acid_3TMS189.1136307.12171+Malic acid_3TMS307.1217 
Malic acid_3TMS 189.1136189.1136Malic acid_3TMS189.1136319.08481+Malic acid_3TMS319.0848 
Malic acid_3TMS 189.1136189.1136Malic acid_3TMS189.1136263.07661+Malic acid_3TMS263.0766 
Malic acid_3TMS 189.1136189.1136Malic acid_3TMS189.1136265.11121+Malic acid_3TMS265.1112 
Myoinositol 
Myoinositol_6TMS 217.1080217.1080Myoinositol_6TMS217.1080217.10751+Myoinositol_6TMS217.1075 
Myoinositol_6TMS 217.1080217.1080Myoinositol_6TMS217.1080265.11121+Myoinositol_6TMS265.1112 
Myoinositol_6TMS 217.1080217.1080Myoinositol_6TMS217.1080305.14191+Myoinositol_6TMS305.1419 
Niacinamide 
Niacinamide_1TMS 136.0588136.0588Niacinamide_1TMS136.0588136.05831+Niacinamide_1TMS136.0583 
Niacinamide_1TMS 136.0588136.0588Niacinamide_1TMS136.0588179.06411+Niacinamide_1TMS179.0641 
Niacinamide_1TMS 136.0588136.0588Niacinamide_1TMS136.0588193.07971+Niacinamide_1TMS193.0797 
organic acids 
Succinic acid_1TMS 149.0454149.0454Succinic acid_1TMS149.0454149.04491+Succinic acid_1TMS149.0449 
Succinic acid_1TMS 149.0454149.0454Succinic acid_1TMS149.0454167.05601+Succinic acid_1TMS167.0560 
Succinic acid_1TMS 149.0454149.0454Succinic acid_1TMS149.0454247.08161+Succinic acid_1TMS247.0816 
Urea_3TMS 222.0776222.0776Urea_3TMS222.0776222.07701+Urea_3TMS222.0770 
Urea_3TMS 222.0776222.0776Urea_3TMS222.0776245.09561+Urea_3TMS245.0956 
Urea_3TMS 222.0776222.0776Urea_3TMS222.0776261.12691+Urea_3TMS261.1269 
Urea_3TMS 222.0776222.0776Urea_3TMS222.0776276.15041+Urea_3TMS276.1504 
Urea_2TMS 147.0667147.0667Urea_2TMS147.0667147.06611+Urea_2TMS147.0661 
Urea_2TMS 147.0667147.0667Urea_2TMS147.0667149.05351+Urea_2TMS149.0535 
Urea_2TMS 147.0667147.0667Urea_2TMS147.0667189.08741+Urea_2TMS189.0874 
IS 
D27-Myristic acid_TMS 119.0497119.0497D27-Myristic acid_TMS119.0497119.04921+D27-Myristic acid_TMS119.0492 
D27-Myristic acid_TMS 119.0497119.0497D27-Myristic acid_TMS119.0497312.39461+D27-Myristic acid_TMS312.3946 
D27-Myristic acid_TMS 119.0497119.0497D27-Myristic acid_TMS119.0497330.40481+D27-Myristic acid_TMS330.4048 
D5-Glycine_3TMS 176.1262176.1262D5-Glycine_3TMS176.1262176.12571+D5-Glycine_3TMS176.1257 
D5-Glycine_3TMS 176.1262176.1262D5-Glycine_3TMS176.1262278.13961+D5-Glycine_3TMS278.1396 
D5-Glycine_3TMS 176.1262176.1262D5-Glycine_3TMS176.1262250.14461+D5-Glycine_3TMS250.1446 
D7-Cholesterol_1TMS 375.3868375.3868D7-Cholesterol_1TMS375.3868375.38631+D7-Cholesterol_1TMS375.3863 
D7-Cholesterol_1TMS 375.3868375.3868D7-Cholesterol_1TMS375.3868465.43841+D7-Cholesterol_1TMS465.4384 
D7-Cholesterol_1TMS 375.3868375.3868D7-Cholesterol_1TMS375.3868466.44081+D7-Cholesterol_1TMS466.4408