From 9ee32905a2681ac016983e0f12b31f8940eda357 Mon Sep 17 00:00:00 2001 From: Mar Garcia-Aloy Date: Mon, 28 Oct 2019 11:18:41 +0100 Subject: [PATCH] Update "standards_dilution.txt" #8 I still have to update the column "formula" (only done for mix-01). --- data/standards_dilution.txt | 532 ++++++++++++++++++------------------ 1 file changed, 266 insertions(+), 266 deletions(-) diff --git a/data/standards_dilution.txt b/data/standards_dilution.txt index 6cbb227..de8ee3b 100644 --- a/data/standards_dilution.txt +++ b/data/standards_dilution.txt @@ -1,266 +1,266 @@ -mix name molecular_weight [M+H]+ [M-H]- RT -1 3-Phosphoglyceric Acid 185.992935 187.000735 184.985135 200 -1 Acetylhistidine 197.0800412 198.0878412 196.0722412 168 -1 Betaine 117.0789786 118.0867786 116.0711786 157 -1 C3 Carnitine 217.1314 218.1392 216.1236 -1 CDP 403.0181814 404.0259814 402.0103814 168 -1 Creatine 131.069 132.0768 130.0612 167 -1 Dimethylglycine 103.0633285 104.0711285 102.0555285 172 -1 Glycerol 92.04734412 93.05514412 91.03954412 172 -1 L-Glutamic Acid 147.053162 148.060962 146.045362 171 -1 Myo-Inositol 180.0633881 181.0711881 179.0555881 189 -1 propionic acid 74.03677944 75.04457944 73.02897944 40 -1 Pyruvic Acid 88.01604399 89.02384399 87.00824399 38 -1 Suberic Acid 174.0892089 175.0970089 173.0814089 36 -1 Uric acid 168.0283 169.0361 167.0205 166 -1 Xanthine 152.033432 153.041232 151.025632 135 -2 1-Methylxanthine 166.0490755 167.0568755 165.0412755 69 -2 3-Nitrotyrosine 226.0589714 227.0667714 225.0511714 149 -2 Ascorbic Acid 176.0321 177.0399 175.0243 119 -2 C4 Carnitine 231.1471 232.1549 230.1393 36 -2 cGMP 345.047424 346.055224 344.039624 201 -2 Fructose 180.063385 181.071185 179.055585 154 -2 Glycine 75.03202841 76.03982841 74.02422841 167 -2 Histidine 155.069473 156.077273 154.061673 187 -2 Hydroxyproline 131.058243 132.066043 130.050443 171 -2 Hypoxanthine 136.039001 137.046801 135.031201 117 -2 Lactic acid 90.0317 91.0395 89.0239 36 -2 L-Kynurenine 208.0847923 209.0925923 207.0769923 146 -2 Phosphocreatine 211.035995 212.043795 210.028195 190 -2 UDP-glucuronate 580.0343 581.0421 579.0265 250 -2 Valine 117.078979 118.086779 116.071179 145 -3 5-Oxoproline 129.042587 130.050387 128.034787 59 -3 Acetyl-CoA 809.1257731 810.1335731 808.1179731 -3 Adenylosuccinic Acid 463.074036 464.081836 462.066236 207 -3 Alanine 89.047676 90.055476 88.039876 158 -3 Citrulline 175.095688 176.103488 174.087888 179 -3 Cytosine 111.0432618 112.0510618 110.0354618 140 -3 Glucose 180.063385 181.071185 179.055585 164 -3 Glutathione Oxidized 612.151978 613.159778 611.144178 208 -3 Glycolic acid 76.01604399 77.02384399 75.00824399 43 -3 Guanine 151.048996 152.056796 150.041196 151 -3 Isoleucine 131.094635 132.102435 130.086835 139 -3 Malonic acid 104.0615 105.0693 103.0537 -3 Niacinamide 122.047997 123.055797 121.040197 42 -3 Palmitoylcarnitine 399.334991 400.342791 398.327191 33 -3 UDP 404.002197 405.009997 402.994397 300 -4 Acetylalanine 131.058243 132.066043 130.050443 36 -4 Allantoin 158.0439901 159.0517901 157.0361901 134 -4 AMP 347.06308 348.07088 346.05528 205 -4 Gamma-Aminobutyric acid 103.0633285 104.0711285 102.0555285 115 -4 Glutamine 146.069138 147.076938 145.061338 176 -4 GMP 363.05798 364.06578 362.05018 215 -4 Leucine 131.094635 132.102435 130.086835 137 -4 Phenylethylamine 121.0891494 122.0969494 120.0813494 36 -4 Propylene glycol 76.0524295 77.0602295 75.0446295 -4 Putrescine 88.10004839 89.10784839 87.09224839 166 -4 Pyridoxine 169.0739 170.0817 168.0661 74 -4 Riboflavin 376.1383 377.1461 375.1305 142 -4 Ribose 180.063385 181.071185 179.055585 -4 SAMe 399.1450636 400.1528636 398.1372636 192 -4 Sedoheptulose-7-phosphate 290.0403 291.0481 289.0325 218 -5 "1,3-Dimethyluric acid" 196.0596401 197.0674401 195.0518401 97 -5 2-Ketobutyric acid 102.0316941 103.0394941 101.0238941 34 -5 5-MTA 297.089569 298.097369 296.081769 68 -5 CoA 767.115234 768.123034 766.107434 244 -5 Corticosterone 346.2144094 347.2222094 345.2066094 31 -5 dADP 411.0345001 412.0423001 410.0267001 238 -5 dCDP 387.0232667 388.0310667 386.0154667 235 -5 Glycerophospho-inositol 334.0665 335.0743 333.0587 225 -5 GTP 522.990662 523.998462 521.982862 239 -5 Mannose 180.063385 181.071185 179.055585 157 -5 NADP 743.0755 744.0833 742.0677 238 -5 Nicotinic acid 123.031998 124.039798 122.024198 36 -5 Orotic Acid 156.0171 157.0249 155.0093 161 -5 PABA 137.048004 138.055804 136.040204 34 -5 Threonine 119.058243 120.066043 118.050443 170 -6 3-Hydroxybutyric Acid 104.04734 105.05514 103.03954 35 -6 Acetylglutamic acid 189.0637225 190.0715225 188.0559225 75 -6 Acetylglycine 117.0425931 118.0503931 116.0347931 48 -6 Arginine 174.111679 175.119479 173.103879 185 -6 Asparagine 132.053497 133.061297 131.045697 182 -6 Choline 104.1075 105.1153 103.0997 41 -6 CMP 323.0519 324.0597 322.0441 208 -6 Cystine 240.0239 241.0317 239.0161 210 -6 Histamine 111.0796473 112.0874473 110.0718473 166 -6 Methioninesulfoxide 165.0459639 166.0537639 164.0381639 180 -6 Paracetamol 151.0633285 152.0711285 150.0555285 34 -6 Sphingosine-1-phosphate 379.4718 380.4796 378.464 -6 Sucrose 342.1162 343.124 341.1084 184 -6 Tryptophan 204.089874 205.097674 203.082074 150 -6 UDP-acetylglucosamine 607.0816 608.0894 606.0738 238 -7 1-Methyluric acid 182.0439901 183.0517901 181.0361901 143 -7 3-Methylhistidine 169.085129 170.092929 168.077329 185 -7 ADMA 202.142975 203.150775 201.135175 173 -7 Caffeine 194.0803756 195.0881756 193.0725756 33 -7 CDP-choline 488.1073 489.1151 487.0995 216 -7 Creatinine 113.0589119 114.0667119 112.0511119 95 -7 dAMP 331.068176 332.075976 330.060376 201 -7 Glutaric acid 132.0422587 133.0500587 131.0344587 36 -7 Glycero-phosphocholine 257.1028 258.1106 256.095 188 -7 Methionine 149.051056 150.058856 148.043256 150 -7 Phenylpyruvic acid 164.0473441 165.0551441 163.0395441 33 -7 Serine 105.042595 106.050395 104.034795 179 -7 Sphingosine 299.2824 300.2902 298.2746 37 -7 Taurine 125.014664 126.022464 124.006864 169 -7 Threonic Acid 136.0371734 137.0449734 135.0293734 115 -8 "5,6-Dihydro Thymine" 128.0585775 129.0663775 127.0507775 65 -8 Aspirin 180.0422587 181.0500587 179.0344587 31 -8 Biotin 244.0882 245.096 243.0804 56 -8 C5 Carnitine 245.1627 246.1705 244.1549 36 -8 Cystathionine 222.0674276 223.0752276 221.0596276 206 -8 dGDP 427.0294147 428.0372147 426.0216147 241 -8 Glyceric Acid 106.027 107.0348 105.0192 66 -8 Inosine 268.08078 269.08858 267.07298 142 -8 Mevalonic Acid 148.073563 149.081363 147.065763 37 -8 NADPH 745.0911021 746.0989021 744.0833021 239 -8 Norepinephrine 169.0738932 170.0816932 168.0660932 185 -8 Ornithine 132.0898776 133.0976776 131.0820776 190 -8 Succinic Acid 118.0266 119.0344 117.0188 37 -8 Tyrosine 181.073898 182.081698 180.066098 158 -8 Uracil 112.0273 113.0351 111.0195 58 -9 ADP-Ribose 559.0716735 560.0794735 558.0638735 236 -9 CDP-ethanolamine 446.0604 447.0682 445.0526 217 -9 CTP 482.9845118 483.9923118 481.9767118 243 -9 Diethyl malonate 160.0735589 161.0813589 159.0657589 27 -9 Eplerone 414.2042387 415.2120387 413.1964387 29 -9 Erythrose 4-phosphate 200.0085892 201.0163892 199.0007892 210 -9 Glucose 1-Phosphate 260.029724 261.037524 259.021924 221 -9 Guanosine 283.091675 284.099475 282.083875 161 -9 IMP 348.047089 349.054889 347.039289 211 -9 L-Cysteine 121.0198 122.0276 120.012 165 -9 N-Acetylserine 147.0531578 148.0609578 146.0453578 71 -9 NADH 665.1247717 666.1325717 664.1169717 232 -9 Pipecolic acid 129.0789786 130.0867786 128.0711786 153 -9 Proline 115.063332 116.071132 114.055532 157 -9 Thymidine 242.0902716 243.0980716 241.0824716 63 -10 Adenosine 267.096985 268.104785 266.089185 128 -10 Citric Acid 192.026993 193.034793 191.019193 178 -10 Cytidine 243.0855 244.0933 242.0777 155 -10 Fumaric Acid 116.010956 117.018756 115.003156 35 -10 GDP 443.024323 444.032123 442.016523 253 -10 Glucosamine 179.0794 180.0872 178.0716 177 -10 L-Aspartic Acid 133.037506 134.045306 132.029706 178 -10 N-Acetylornithine 174.1004423 175.1082423 173.0926423 149 -10 Phosphoenolpyruvic Acid 167.981995 168.989795 166.974195 192 -10 Phosphorylethanolamine 141.0191 142.0269 140.0113 198 -10 Ribulose 5-Phosphate 230.01915 231.02695 229.01135 207 -10 SAH 384.121582 385.129382 383.113782 183 -10 Salicylic Acid 138.031998 139.039798 137.024198 31 -10 Spermidine 145.1578976 146.1656976 144.1500976 187 -10 Thymine 126.042931 127.050731 125.035131 51 -11 2-Phosphoglyceric Acid 185.992935 187.000735 184.985135 202 -11 3-Methylxanthine 166.0490755 167.0568755 165.0412755 78 -11 ADP 427.029419 428.037219 426.021619 244 -11 Alpha-ketoisovaleric acid 116.0473441 117.0551441 115.0395441 32 -11 dCTP 466.9895971 467.9973971 465.9817971 243 -11 Dihydroorotic Acid 158.032761 159.040561 157.024961 96 -11 Glutathione Reduced 307.083801 308.091601 306.076001 208 -11 "L,L-Cyclo(leucylprolyl)" 210.1368278 211.1446278 209.1290278 33 -11 L-Carnitine 161.105194 162.112994 160.097394 65 -11 Lysine 146.10553 147.11333 145.09773 186 -11 Malic Acid 134.0215 135.0293 133.0137 82 -11 p-Tyramine 137.084064 138.091864 136.076264 50 -11 SDMA 202.1429758 203.1507758 201.1351758 171 -11 Tetrahydrobiopterin 241.1174894 242.1252894 240.1096894 171 -11 UDP-Glucose 566.054993 567.062793 565.047193 242 -12 Argininosuccinic acid 290.1226343 291.1304343 289.1148343 199 -12 Carnosine 226.1065903 227.1143903 225.0987903 183 -12 dCMP 307.056946 308.064746 306.049146 202 -12 dGMP 347.0630843 348.0708843 346.0552843 210 -12 Folic acid 441.139679 442.147479 440.131879 156 -12 galactitol 182.0790382 183.0868382 181.0712382 163 -12 Glucose 6-Phosphate 260.029724 261.037524 259.021924 223 -12 Guanidoacetic acid 117.0538265 118.0616265 116.0460265 151 -12 Homocysteine 135.0353992 136.0431992 134.0275992 155 -12 Ketoleucine 130.062988 131.070788 129.055188 31 -12 Methotrexate 454.1713159 455.1791159 453.1635159 148 -12 N-Formyl-L-methionine 177.0459639 178.0537639 176.0381639 36 -12 Sebacic acid 202.1205091 203.1283091 201.1127091 35 -12 Thiamine 264.1045 265.1123 263.0967 130 -12 Tryptamine 160.1000484 161.1078484 159.0922484 37 -13 1-Methylhistidine 169.085129 170.092929 168.077329 179 -13 8-Oxo-2-Deoxyguanosine 283.0916686 284.0994686 282.0838686 158 -13 Acetylneuraminic Acid 309.106 310.1138 308.0982 172 -13 Dopamine 153.0789786 154.0867786 152.0711786 120 -13 dUTP 468.1417 469.1495 467.1339 -13 "Fructose-1,6-Diphosphate" 339.996063 341.003863 338.988263 258 -13 Ibuprofen 206.1306798 207.1384798 205.1228798 29 -13 Indoleacetic acid 175.0633285 176.0711285 174.0555285 32 -13 N-Acetyl-beta-alanine 131.0582432 132.0660432 130.0504432 43 -13 Pantothenic Acid 219.1107 220.1185 218.1029 34 -13 Phenylacetic acid 136.0524295 137.0602295 135.0446295 31 -13 Phosphorylcholine 183.066 184.0738 182.0582 194 -13 Sorbitol 182.0790382 183.0868382 181.0712382 159 -13 Spermine 202.2157469 203.2235469 201.2079469 202 -13 Uridine 244.069534 245.077334 243.061734 116 -14 "1,5-anhydro D-glucitol" 164.0684735 165.0762735 163.0606735 46 -14 2-Ketoglutaric acid 146.0215233 147.0293233 145.0137233 60 -14 Acetylcarnitine 203.115753 204.123553 202.107953 37 -14 ADP-Glucose 589.082214 590.090014 588.074414 235 -14 dGTP 506.9957452 508.0035452 505.9879452 235 -14 Glyceraldehyde 2-phosphate 169.9980245 171.0058245 168.9902245 210 -14 Glycerol-3-Phosphate 172.0137 173.0215 171.0059 208 -14 Indolelactic acid 205.0738932 206.0816932 204.0660932 35 -14 Isocitric Acid 192.0270026 193.0348026 191.0192026 141 -14 Levodopa 197.0688078 198.0766078 196.0610078 166 -14 NAD 663.1091 664.1169 662.1013 222 -14 Pyridoxic Acid 183.053162 184.060962 182.045362 80 -14 Serotonin 176.094955 177.102755 175.087155 100 -14 Ureidopropionic acid 132.0534921 133.0612921 131.0456921 81 -14 Xylulose 5-Phosphate 230.01915 231.02695 229.01135 211 -15 2-Methylcitric acid 206.0426527 207.0504527 205.0348527 165 -15 alpha-Aminoadipic acid 161.0688078 162.0766078 160.0610078 165 -15 FAD 785.157104 786.164904 784.149304 237 -15 Glucosamine-6-Phosphate 259.0457 260.0535 258.0379 219 -15 Glucuronic Acid 194.042648 195.050448 193.034848 167 -15 Isovalerylglycine 159.0895433 160.0973433 158.0817433 36 -15 N-alpha-Acetyl-L-arginine 216.1222404 217.1300404 215.1144404 143 -15 Phenylalanine 165.078979 166.086779 164.071179 143 -15 Phosphoserine 185.0089235 186.0167235 184.0011235 223 -15 p-Hydroxyphenylacetic acid 152.0473441 153.0551441 151.0395441 36 -16 "1,7-Dimethyluric acid" 196.0596401 197.0674401 195.0518401 115 -16 6-Phosphogluconic Acid 276.024628 277.032428 275.016828 300 -16 Acetyl-Glucosamine 221.0899 222.0977 220.0821 153 -16 Acetylmethionine 191.061615 192.069415 190.053815 36 -16 Dihydroxyacetone phosphate 169.9980245 171.0058245 168.9902245 208 -16 homovanillic acid 182.0579088 183.0657088 181.0501088 35 -16 Quinolinic acid 167.0218577 168.0296577 166.0140577 175 -17 "1-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3" 173.053599 174.060875 172.046323 -17 Carnitine (D3) 164.124 165.1318486 59 -17 Creatinine (N-Methhyl_D3) 116.0777 117.085565 115.069915 81 -17 "Glucose (6,6-D2)" 182.0759 205.0657113 181.0681166 167 -17 "Succinic acid-2,2,3,3-d4" 122.0517 121.0438907 49 -18 "2,3-Diphosphoglyceric acid" 266.9592695 267.9670695 265.9514695 -18 2-Hydroxybutyric acid 104.1045 105.1123 103.0967 -18 Fructose 6-Phosphate 260.0297 261.0375 259.0219 -18 Octanoic-d15 acid 159.209181 160.216457 158.201905 -18 Succinyl-CoA 867.1312524 868.1390524 866.1234524 -19 Adenine 135.054001 136.061801 134.046201 -19 ATP 506.9957 508.0035 505.9879 -19 cAMP 329.052521 330.060321 328.044721 -19 dUMP 308.0409519 309.0487519 307.0331519 -19 Maleic acid 116.0109586 117.0187586 115.0031586 -19 Methylmalonic acid 118.0266087 119.0344087 117.0188087 -19 UMP 324.035858 325.043658 323.028058 -20 "3,5,6-Trichloro-2-pyrinidol" 196.920197 197.927473 195.912921 -20 "3,5,6-Trichloro-2-pyrinidol (4,5,6-13C3, 99%)" -20 "3,5-Dichloro-2-hydroxypyridine" -20 3-Chloro-5-(trifluoromethyl)-2-pyrindol -20 Chlorpyrifos D10 (diethyl D10) -20 Chlorpyrifos-methyl D6 (dimethyl D6) -99 3-Hydroxy-DL-kynurenine 224.0797069 225.0875069 223.0719069 -99 7-Methylxanthine 166.0490755 167.0568755 165.0412755 -99 Acetylaspartic acid 175.0480724 176.0558724 174.0402724 -99 alpha-Lactose 342.1162 343.124 341.1084 -99 dATP 491.0008305 492.0086305 489.9930305 -99 Epinephrine 183.089539 184.097339 182.081739 159 -99 Gluconic Acid 196.0583 197.0661 195.0505 -99 Indoxyl sulfate 213.0095784 214.0173784 212.0017784 -99 Nicotine 162.1156985 163.1234985 161.1078985 -99 Oxalacetic acid 132.0058732 133.0136732 130.9980732 -99 Phosphoribosyl pyrophosphate 389.9518147 390.9596147 388.9440147 -99 Ribose 5-Phosphate 230.01915 231.02695 229.01135 -99 Succinylacetone 158.0579088 159.0657088 157.0501088 -99 UTP 483.9685274 484.9763274 482.9607274 -99 Xanthosine 284.075684 285.083484 283.067884 +mix name formula RT POS NEG +1 3-Phosphoglyceric Acid C3H7O7P 200 NA NA +1 Acetylhistidine C8H11N3O3 168 [M+H]+ [M-H]- +1 Betaine C5H11NO2 157 [M+H]+ NA +1 C3 Carnitine C10H19NO4 NA NA NA +1 CDP C9H15N3O11P2 168 [M+Na]+ [M-H]- +1 Creatine C4H9N3O2 167 [M+H]+ NA +1 Dimethylglycine C4H9NO2 172 NA [M-H]- +1 Glycerol C3H8O3 172 NA NA +1 L-Glutamic Acid C5H9NO4 171 [M+H]+ [M-H]- +1 Myo-Inositol C6H12O6 189 [M+Na]+ [M-H+HCOOH]- +1 propionic acid CH3CH2CO2H 40 NA NA +1 Pyruvic Acid C3H4O3 38 NA [M-H]- +1 Suberic Acid C8H14O4 36 [M+Na]+ [M-H]- +1 Uric acid C5H4N4O3 166 NA NA +1 Xanthine C5H4N4O2 135 [M+H]+ [M-H]- +2 1-Methylxanthine 166.0490755 69 [M+H]+ [M-H]- +2 3-Nitrotyrosine 226.0589714 149 [M+H]+ [M-H]- +2 Ascorbic Acid 176.0321 119 NA [M-H]- +2 C4 Carnitine 231.1471 36 [M+H]+ NA +2 cGMP 345.047424 201 [M+H]+ [2M-H]- +2 Fructose 180.063385 154 [M+Na]+ [M-H]- +2 Glycine 75.03202841 167 [M+H]+ [M-H+HCOONa]- +2 Histidine 155.069473 187 [M+H]+ [M-H]- +2 Hydroxyproline 131.058243 171 [M+H]+ [M-H]- +2 Hypoxanthine 136.039001 117 [M+H]+ [M-H]- +2 Lactic acid 90.0317 36 NA [M-H]- +2 L-Kynurenine 208.0847923 146 [M+H]+ [M-H]- +2 Phosphocreatine 211.035995 190 [M+H]+ [M-H]- +2 UDP-glucuronate 580.0343 250 NA [M-H]- +2 Valine 117.078979 145 [M+H]+ [M-H]- +3 5-Oxoproline 129.042587 59 [M+H]+ [M-H]- +3 Acetyl-CoA 809.1257731 NA NA NA +3 Adenylosuccinic Acid 463.074036 207 [M+H]+ [M-H]- +3 Alanine 89.047676 158 [M+H]+ [M-H+HCOONa]- +3 Citrulline 175.095688 179 [M+H]+ [M-H]- +3 Cytosine 111.0432618 140 [M+H]+ [M-H]- +3 Glucose 180.063385 164 [M+Na]+ [M-H+HCOOH]- +3 Glutathione Oxidized 612.151978 208 [M+H]+ [M-H]- +3 Glycolic acid 76.01604399 43 NA [M-H]- +3 Guanine 151.048996 151 [M+Na]+ [M-H+HCOOH]- +3 Isoleucine 131.094635 139 [M+H]+ [M-H+HCOOH]- +3 Malonic acid 104.0615 NA NA NA +3 Niacinamide 122.047997 42 [M+H]+ NA +3 Palmitoylcarnitine 399.334991 33 [M+H]+ [M-H+HCOOH]- +3 UDP 404.002197 300 NA NA +4 Acetylalanine 131.058243 36 [M+H]+ [M-H]- +4 Allantoin 158.0439901 134 [M+H]+ [M-H]- +4 AMP 347.06308 205 [M+H]+ [2M-H]- +4 Gamma-Aminobutyric acid 103.0633285 115 [M+H]+ NA +4 Glutamine 146.069138 176 [M+H]+ [M-H]- +4 GMP 363.05798 215 [M+H]+ [M-H]- +4 Leucine 131.094635 137 [M+H]+ [M-H]- +4 Phenylethylamine 121.0891494 36 [M+H]+ NA +4 Propylene glycol 76.0524295 NA NA NA +4 Putrescine 88.10004839 166 [M+H-NH3]+ NA +4 Pyridoxine 169.0739 74 [M+H]+ [M-H]- +4 Riboflavin 376.1383 142 [M+H]+ [M-H]- +4 Ribose 180.063385 NA NA NA +4 SAMe 399.1450636 192 [M+H]+ NA +4 Sedoheptulose-7-phosphate 290.0403 218 [M+Na]+ [2M-H]- +5 "1,3-Dimethyluric acid" 196.0596401 97 [M+H]+ [2M-2H+Na]- +5 2-Ketobutyric acid 102.0316941 34 NA [M-H]- +5 5-MTA 297.089569 68 [M+H]+ [M-H]- +5 CoA 767.115234 244 NA NA +5 Corticosterone 346.2144094 31 [M+H]+ NA +5 dADP 411.0345001 238 [M+H]+ [M-H]- +5 dCDP 387.0232667 235 [M+H]+ [M-H]- +5 Glycerophospho-inositol 334.0665 225 [M+H]+ [M-H]- +5 GTP 522.990662 239 NA NA +5 Mannose 180.063385 157 [M+Na]+ [M-H+HCOOH]- +5 NADP 743.0755 238 [M+H]+ [M-H]- +5 Nicotinic acid 123.031998 36 [M+H]+ [2M-2H+Na]- +5 Orotic Acid 156.0171 161 [M+H]+ [M-H]- +5 PABA 137.048004 34 [M+H]+ NA +5 Threonine 119.058243 170 [M+H]+ [M-H]- +6 3-Hydroxybutyric Acid 104.04734 35 [M+Na]+ [M-H]- +6 Acetylglutamic acid 189.0637225 75 [M+H]+ [M-H]- +6 Acetylglycine 117.0425931 48 [M+H]+ [M-H]- +6 Arginine 174.111679 185 [M+H]+ [M-H]- +6 Asparagine 132.053497 182 [M+H]+ [M-H]- +6 Choline 104.1075 41 [M+H]+ NA +6 CMP 323.0519 208 [M+H]+ [M-H]- +6 Cystine 240.0239 210 [M+H]+ [M-H]- +6 Histamine 111.0796473 166 [M+H]+ NA +6 Methioninesulfoxide 165.0459639 180 [M+H]+ [M-H]- +6 Paracetamol 151.0633285 34 [M+H]+ [M-H]- +6 Sphingosine-1-phosphate 379.4718 NA NA NA +6 Sucrose 342.1162 184 [M+Na]+ [M-H+HCOOH]- +6 Tryptophan 204.089874 150 [M+H]+ [M-H]- +6 UDP-acetylglucosamine 607.0816 238 [M+H]+ [M-H]- +7 1-Methyluric acid 182.0439901 143 [M+H]+ [2M-H]- +7 3-Methylhistidine 169.085129 185 [M+H]+ [M-H]- +7 ADMA 202.142975 173 [M+H]+ [M-H]- +7 Caffeine 194.0803756 33 [M+H]+ NA +7 CDP-choline 488.1073 216 [M+H]+ [M-H+HCOOH]- +7 Creatinine 113.0589119 95 [M+H]+ [M-H]- +7 dAMP 331.068176 201 [M+H]+ [M-H]- +7 Glutaric acid 132.0422587 36 NA [M-H]- +7 Glycero-phosphocholine 257.1028 188 [M+H]+ [M-H+HCOOH]- +7 Methionine 149.051056 150 [M+H]+ [M-H]- +7 Phenylpyruvic acid 164.0473441 33 NA [2M-2H+Na]- +7 Serine 105.042595 179 [M+H]+ [M-H]- +7 Sphingosine 299.2824 37 [M+H-H2O]+ NA +7 Taurine 125.014664 169 [M+H]+ [2M-H]- +7 Threonic Acid 136.0371734 115 NA [M-H]- +8 "5,6-Dihydro Thymine" 128.0585775 65 [M+H]+ NA +8 Aspirin 180.0422587 31 NA NA +8 Biotin 244.0882 56 [M+H]+ [M-H]- +8 C5 Carnitine 245.1627 36 [M+H]+ NA +8 Cystathionine 222.0674276 206 [M+H]+ [M-H]- +8 dGDP 427.0294147 241 NA NA +8 Glyceric Acid 106.027 66 NA [M-H]- +8 Inosine 268.08078 142 [M+Na]+ [M-H]- +8 Mevalonic Acid 148.073563 37 NA [M-H]- +8 NADPH 745.0911021 239 NA NA +8 Norepinephrine 169.0738932 185 NA NA +8 Ornithine 132.0898776 190 [M+H]+ [M-H]- +8 Succinic Acid 118.0266 37 NA [M-H]- +8 Tyrosine 181.073898 158 [M+H]+ [M-H]- +8 Uracil 112.0273 58 [M+H]+ [M-H]- +9 ADP-Ribose 559.0716735 236 [M+H]+ [M-H]- +9 CDP-ethanolamine 446.0604 217 [M+H]+ [M-H]- +9 CTP 482.9845118 243 NA NA +9 Diethyl malonate 160.0735589 27 [M+H]+ NA +9 Eplerone 414.2042387 29 [M+H]+ NA +9 Erythrose 4-phosphate 200.0085892 210 [M+Na]+ [M-H]- +9 Glucose 1-Phosphate 260.029724 221 [M+Na]+ [2M-H]- +9 Guanosine 283.091675 161 [M+H]+ [M-H]- +9 IMP 348.047089 211 [M+H]+ [M-H]- +9 L-Cysteine 121.0198 165 [M+H]+ [M-H]- +9 N-Acetylserine 147.0531578 71 [M+H]+ [M-H]- +9 NADH 665.1247717 232 [M+H]+ [M-H]- +9 Pipecolic acid 129.0789786 153 [M+H]+ [M-H]- +9 Proline 115.063332 157 [M+H]+ [M-H]- +9 Thymidine 242.0902716 63 [M+H]+ [M-H]- +10 Adenosine 267.096985 128 [M+H]+ [M-H+HCOOH]- +10 Citric Acid 192.026993 178 [M+Na]+ [M-H]- +10 Cytidine 243.0855 155 [M+H]+ [M-H+HCOOH]- +10 Fumaric Acid 116.010956 35 NA [M-H]- +10 GDP 443.024323 253 [M+H]+ NA +10 Glucosamine 179.0794 177 [M+H]+ [M-Cl]- +10 L-Aspartic Acid 133.037506 178 [M+H]+ [M-H]- +10 N-Acetylornithine 174.1004423 149 [M+H]+ [2M-2H+Na]- +10 Phosphoenolpyruvic Acid 167.981995 192 [M+H]+ [2M-H]- +10 Phosphorylethanolamine 141.0191 198 [M+H]+ [2M-H]- +10 Ribulose 5-Phosphate 230.01915 207 [M+H]+ [2M-H]- +10 SAH 384.121582 183 [M+H]+ [M-H]- +10 Salicylic Acid 138.031998 31 NA [2M-2H+Na]- +10 Spermidine 145.1578976 187 [M+H]+ NA +10 Thymine 126.042931 51 [M+H]+ [M-H]- +11 2-Phosphoglyceric Acid 185.992935 202 [M+H]+ [2M-H]- +11 3-Methylxanthine 166.0490755 78 [M+H]+ [M-H]- +11 ADP 427.029419 244 [M+H]+ [M-H]- +11 Alpha-ketoisovaleric acid 116.0473441 32 NA [M-H]- +11 dCTP 466.9895971 243 NA NA +11 Dihydroorotic Acid 158.032761 96 [M+H]+ [M-H]- +11 Glutathione Reduced 307.083801 208 NA NA +11 "L,L-Cyclo(leucylprolyl)" 210.1368278 33 [M+H]+ NA +11 L-Carnitine 161.105194 65 [M+H]+ NA +11 Lysine 146.10553 186 [M+H]+ [M-H]- +11 Malic Acid 134.0215 82 NA [M-H]- +11 p-Tyramine 137.084064 50 [M+H]+ NA +11 SDMA 202.1429758 171 [M+H]+ [M-H]- +11 Tetrahydrobiopterin 241.1174894 171 NA [M-H]- +11 UDP-Glucose 566.054993 242 [M+Na]+ [M-H]- +12 Argininosuccinic acid 290.1226343 199 [M+H]+ [M-H]- +12 Carnosine 226.1065903 183 [M+H]+ [M-H]- +12 dCMP 307.056946 202 [M+H]+ [2M-H]- +12 dGMP 347.0630843 210 [M+H]+ [M-H]- +12 Folic acid 441.139679 156 [M+H]+ [M-H]- +12 galactitol 182.0790382 163 [M+Na]+ [M-H]- +12 Glucose 6-Phosphate 260.029724 223 [2M+H]+ [2M-H]- +12 Guanidoacetic acid 117.0538265 151 [M+H]+ [M-H]- +12 Homocysteine 135.0353992 155 [M+H]+ [M-H]- +12 Ketoleucine 130.062988 31 NA [M-H]- +12 Methotrexate 454.1713159 148 [M+H]+ [M-H]- +12 N-Formyl-L-methionine 177.0459639 36 [M+H]+ [M-H]- +12 Sebacic acid 202.1205091 35 [M+H]+ [M-H]- +12 Thiamine 264.1045 130 [M+H]+ [M-H]- +12 Tryptamine 160.1000484 37 [M+H-NH3]+ NA +13 1-Methylhistidine 169.085129 179 [M+H]+ [M-H]- +13 8-Oxo-2-Deoxyguanosine 283.0916686 158 [M+H]+ [M-H]- +13 Acetylneuraminic Acid 309.106 172 [M+Na]+ [M-H]- +13 Dopamine 153.0789786 120 [M+H]+ [M-H]- +13 dUTP 468.1417 NA NA NA +13 "Fructose-1,6-Diphosphate" 339.996063 258 [M+H]+ [M-H]- +13 Ibuprofen 206.1306798 29 NA [M-H]- +13 Indoleacetic acid 175.0633285 32 [M+H]+ [M-H]- +13 N-Acetyl-beta-alanine 131.0582432 43 [M+H]+ [M-H]- +13 Pantothenic Acid 219.1107 34 [M+H]+ [M-H]- +13 Phenylacetic acid 136.0524295 31 NA [M-H]- +13 Phosphorylcholine 183.066 194 [M+H]+ [M-H+HCOOH]- +13 Sorbitol 182.0790382 159 [M+Na]+ [M-H]- +13 Spermine 202.2157469 202 [M+H]+ NA +13 Uridine 244.069534 116 [M+H]+ [M-H+HCOOH]- +14 "1,5-anhydro D-glucitol" 164.0684735 46 NA [M-H]- +14 2-Ketoglutaric acid 146.0215233 60 NA [M-H]- +14 Acetylcarnitine 203.115753 37 [M+H]+ NA +14 ADP-Glucose 589.082214 235 [M+H-Hexose-H2O]+ [M-H]- +14 dGTP 506.9957452 235 NA NA +14 Glyceraldehyde 2-phosphate 169.9980245 210 [M+H]+ [M-H]- +14 Glycerol-3-Phosphate 172.0137 208 [M+H]+ [M-H]- +14 Indolelactic acid 205.0738932 35 [M+H]+ [M-H]- +14 Isocitric Acid 192.0270026 141 NA [M-H]- +14 Levodopa 197.0688078 166 [M+H]+ [M-H]- +14 NAD 663.1091 222 [M+H]+ [M-H]- +14 Pyridoxic Acid 183.053162 80 [M+H]+ [M-H]- +14 Serotonin 176.094955 100 [M+H-NH3]+ NA +14 Ureidopropionic acid 132.0534921 81 [M+H]+ [M-H]- +14 Xylulose 5-Phosphate 230.01915 211 [M+H]+ [M-H]- +15 2-Methylcitric acid 206.0426527 165 [M+Na]+ [M-H]- +15 alpha-Aminoadipic acid 161.0688078 165 [M+H]+ [M-H]- +15 FAD 785.157104 237 [M+H]+ [M-H]- +15 Glucosamine-6-Phosphate 259.0457 219 [M+H]+ [2M-H]- +15 Glucuronic Acid 194.042648 167 NA [M-H]- +15 Isovalerylglycine 159.0895433 36 [M+H]+ [M-H]- +15 N-alpha-Acetyl-L-arginine 216.1222404 143 [M+H]+ [M-H]- +15 Phenylalanine 165.078979 143 [M+H]+ [M-H]- +15 Phosphoserine 185.0089235 223 [M+H]+ [M-H]- +15 p-Hydroxyphenylacetic acid 152.0473441 36 NA [M-H]- +16 "1,7-Dimethyluric acid" 196.0596401 115 [M+H]+ [M-H]- +16 6-Phosphogluconic Acid 276.024628 300 NA NA +16 Acetyl-Glucosamine 221.0899 153 [M+Na]+ [M-H+HCOOH]- +16 Acetylmethionine 191.061615 36 [M+H]+ [M-H]- +16 Dihydroxyacetone phosphate 169.9980245 208 [M+H]+ [M-H]- +16 homovanillic acid 182.0579088 35 NA [M-H]- +16 Quinolinic acid 167.0218577 175 [M+H]+ [M-H]- +17 "1-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3" 173.053599 NA [M+H]+ [M-H]- +17 Carnitine (D3) 164.124 59 [M+H]+ [M-H]- +17 Creatinine (N-Methhyl_D3) 116.0777 81 [M+H]+ [M-H]- +17 "Glucose (6,6-D2)" 182.0759 167 [M+H]+ [M-H]- +17 "Succinic acid-2,2,3,3-d4" 122.0517 49 [M+H]+ [M-H]- +18 "2,3-Diphosphoglyceric acid" 266.9592695 NA [M+H]+ [M-H]- +18 2-Hydroxybutyric acid 104.1045 NA [M+H]+ [M-H]- +18 Fructose 6-Phosphate 260.0297 NA [M+H]+ [M-H]- +18 Octanoic-d15 acid 159.209181 NA [M+H]+ [M-H]- +18 Succinyl-CoA 867.1312524 NA [M+H]+ [M-H]- +19 Adenine 135.054001 NA [M+H]+ [M-H]- +19 ATP 506.9957 NA [M+H]+ [M-H]- +19 cAMP 329.052521 NA [M+H]+ [M-H]- +19 dUMP 308.0409519 NA [M+H]+ [M-H]- +19 Maleic acid 116.0109586 NA [M+H]+ [M-H]- +19 Methylmalonic acid 118.0266087 NA [M+H]+ [M-H]- +19 UMP 324.035858 NA [M+H]+ [M-H]- +20 "3,5,6-Trichloro-2-pyrinidol" 196.920197 NA [M+H]+ [M-H]- +20 "3,5,6-Trichloro-2-pyrinidol (4,5,6-13C3, 99%)" NA [M+H]+ [M-H]- +20 "3,5-Dichloro-2-hydroxypyridine" NA [M+H]+ [M-H]- +20 3-Chloro-5-(trifluoromethyl)-2-pyrindol NA [M+H]+ [M-H]- +20 Chlorpyrifos D10 (diethyl D10) NA [M+H]+ [M-H]- +20 Chlorpyrifos-methyl D6 (dimethyl D6) NA [M+H]+ [M-H]- +99 3-Hydroxy-DL-kynurenine 224.0797069 NA [M+H]+ [M-H]- +99 7-Methylxanthine 166.0490755 NA [M+H]+ [M-H]- +99 Acetylaspartic acid 175.0480724 NA [M+H]+ [M-H]- +99 alpha-Lactose 342.1162 NA [M+H]+ [M-H]- +99 dATP 491.0008305 NA [M+H]+ [M-H]- +99 Epinephrine 183.089539 159 [M+H]+ [M-H]- +99 Gluconic Acid 196.0583 NA [M+H]+ [M-H]- +99 Indoxyl sulfate 213.0095784 NA [M+H]+ [M-H]- +99 Nicotine 162.1156985 NA [M+H]+ [M-H]- +99 Oxalacetic acid 132.0058732 NA [M+H]+ [M-H]- +99 Phosphoribosyl pyrophosphate 389.9518147 NA [M+H]+ [M-H]- +99 Ribose 5-Phosphate 230.01915 NA [M+H]+ [M-H]- +99 Succinylacetone 158.0579088 NA [M+H]+ [M-H]- +99 UTP 483.9685274 NA [M+H]+ [M-H]- +99 Xanthosine 284.075684 NA [M+H]+ [M-H]-