main_class subclass Catalog Company KEGG PubChem CID InChi Neutral Name cas formula mass mPlusH mPlusHCCS mPlusHRsd mPlusNa mPlusNaCCS mPlusNaRsd mMinusH mMinusHCCS mMinusHRsd mPlusDot mPlusDotCCS mPlusDotRsd mPlusTwoH mPlusTwoHCCS mPlusTwoHRsd mPlus mPlusCCS mPlusRsd mPlusC2H3O2 mPlusC2H3O2CCS mPlusC2H3O2Rsd mPlusCHO2 mPlusCHO2CCS mPlusCHO2Rsd mMinusClO mMinusClOCCS mMinusClORsd mMinusBrO mMinusBrOCCS mMinusBrORsd Primary Metabolites Amino Acids D1156 Sigma-Aldrich C01026 673 FFDGPVCHZBVARC-UHFFFAOYSA-N N,N-Dimethylglycine 1118-68-9 C4H9NO2 103.120336 104.127612 123.8957498 0.1239539 126.109554 N/A N/A 102.11306 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 84.1464 N/A N/A 40.196936 N/A N/A Primary Metabolites Amino Acids S4500 Sigma-Aldrich C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N L-Serine 56-45-1 C3H7NO3 105.0419272 106.0492032 N/A N/A 128.0311452 N/A N/A 104.0346512 136.6640161 0.236479911 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 86.0680 N/A N/A 42.1185272 N/A N/A Primary Metabolites Amino Acids P0380 Sigma-Aldrich C00148 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N L-Proline 147-85-3 C5H9NO2 115.0633254 116.07115 126.476213 0.21 138.0530954 N/A N/A 114.0555008 N/A N/A 115.0633254 N/A N/A N/A N/A N/A N/A N/A N/A 174.0766292 N/A N/A 160.06098 N/A N/A 96.0894 N/A N/A 52.1399254 N/A N/A Primary Metabolites Amino Acids B2629 Sigma-Aldrich C00719 247 KWIUHFFTVRNATP-UHFFFAOYSA-N Betaine 107-43-7 C5H11NO2 117.07832 118.0867992 121.6 0.09 140.0687446 135.56 0.3 116.07115 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 98.1044 N/A N/A 54.15492 N/A N/A Primary Metabolites Amino Acids V0500 Sigma-Aldrich C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N L-Valine 72-18-4 C5H11NO2 117.0789746 118.0862506 134.2846279 0.566898762 140.0681926 144.0702808 0.184630238 116.0716986 132.8771025 0.218417504 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 98.1051 N/A N/A 54.1555746 N/A N/A Primary Metabolites Amino Acids T8625 Sigma-Aldrich C00188 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N L-Threonine 72-19-5 C4H9NO3 119.0582404 120.0655164 N/A N/A 142.0474584 N/A N/A 118.0509644 141.3557675 0.284495021 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 100.0843 N/A N/A 56.1348404 N/A N/A Primary Metabolites Amino Acids W326305 Sigma-Aldrich C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N L-Cysteine 56-89-3 C3H7NO2S 121.0197482 122.0275728 149.5663325 0.038809115 144.0095182 151.3424955 0.038353649 120.0119236 144.4724309 0.069589422 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 102.0458 N/A N/A 58.0963482 N/A N/A Primary Metabolites Amino Acids H54409 Sigma-Aldrich C01157 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N Trans-4-Hydroxy-L-proline 51-35-4 C5H9NO3 131.057576 132.065516 130.2296142 0.514024301 154.047346 N/A N/A 130.049636 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.0837 N/A N/A 68.134176 N/A N/A Primary Metabolites Amino Acids A4625 Sigma-Aldrich 88064 KTHDTJVBEPMMGL-VKHMYHEASA-N N-Acetyl-L-alanine 97-69-8 C5H9NO3 131.0582404 132.065517 N/A N/A 154.0453 138.0666667 0.083633549 130.051 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.0843 N/A N/A 68.1348404 N/A N/A Primary Metabolites Amino Acids 219959 Sigma-Aldrich C03440 440014 PMMYEEVYMWASQN-IMJSIDKUSA-N Cis-4-hydroxy-2-proline 618-27-9 C5H9NO3 131.0582404 132.0655164 N/A N/A 154.0474584 N/A N/A 130.0509644 129.9950266 0.674230308 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.0843 N/A N/A 68.1348404 N/A N/A Primary Metabolites Amino Acids N6877 Sigma-Aldrich C01933 21236 LRQKBLKVPFOOQJ-YFKPBYRVSA-N L-Norleucine 327-57-1 C6H13NO2 131.0946238 132.1011 142.6333333 0.040477934 154.0843938 N/A N/A 130.0884 140.0666667 0.041219677 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.1207 N/A N/A 68.1712238 N/A N/A Primary Metabolites Amino Acids I8754 Sigma-Aldrich C21096 99288 AGPKZVBTJJNPAG-UHNVWZDZSA-N L-Allo-Isoleucine 1509-34-8 C6H13NO2 131.0946238 132.1018998 N/A N/A 154.0838418 N/A N/A 130.0873478 134.4521904 0.08634351 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.1207 N/A N/A 68.1712238 N/A N/A Primary Metabolites Amino Acids 855448 Sigma-Aldrich C01570 439524 ROHFNLRQFUQHCH-RXMQYKEDSA-N D-Leucine 328-38-1 C6H13NO2 131.0946238 132.1018998 N/A N/A 154.0838418 N/A N/A 130.0873478 135.7591783 0.085512259 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.1207 N/A N/A 68.1712238 N/A N/A Primary Metabolites Amino Acids L8000 Sigma-Aldrich C00123 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N L-Leucine 61-90-5 C6H13NO2 131.0946238 132.1024484 135.1559531 0.3 154.0843938 N/A N/A 130.0867992 138.71 0.78 131.0946238 N/A N/A N/A N/A N/A N/A N/A N/A 190.1079276 N/A N/A 176.0922784 N/A N/A 112.1207 N/A N/A 68.1712238 N/A N/A Primary Metabolites Amino Acids I0460000 Sigma-Aldrich C00407 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N L-Isoleucine 73-32-5 C6H13NO2 131.0946238 132.1024484 136.9667 0.22 154.0843938 N/A N/A 130.0867992 137.13 0.41 131.0946238 N/A N/A N/A N/A N/A N/A N/A N/A 190.1079276 N/A N/A 176.0922784 N/A N/A 112.1207 N/A N/A 68.1712238 N/A N/A Primary Metabolites Amino Acids A0884 Sigma-Aldrich C00152 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N L-Asparagine 70-47-3 C4H8N2O3 132.0534898 133.0607658 131.536602 0.392224314 155.0427078 131.9387522 0.561680071 131.0462138 127.1129507 0.88192611 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.0796 N/A N/A 69.1300898 N/A N/A Primary Metabolites Amino Acids O2375 Sigma-Aldrich C00077 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N L-Ornithine 70-26-8 C5H12N2O2 132.0898732 133.0971492 129.7939515 0.942333467 155.0790912 N/A N/A 131.0825972 136.7980661 0.224526002 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.1160 N/A N/A 69.1664732 N/A N/A Primary Metabolites Amino Acids 219096 Sigma-Aldrich C16433 424 CKLJMWTZIZZHCS-UHFFFAOYSA-N D-Aspartic Acid 617-45-8 C4H7NO4 133.036846 134.044786 N/A N/A 156.026616 N/A N/A 132.028906 121.8514866 0.787078549 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 114.0629 N/A N/A 70.113446 N/A N/A Primary Metabolites Amino Acids A9256 Sigma-Aldrich C00049 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N L-Aspartic Acid 56-84-8 C4H7NO4 133.0375062 134.0453308 N/A N/A 156.0272762 N/A N/A 132.0296816 121.92 0.91 133.0375062 N/A N/A N/A N/A N/A N/A N/A N/A 192.05081 N/A N/A 178.0351608 N/A N/A 114.0636 N/A N/A 70.1141062 N/A N/A Primary Metabolites Amino Acids 69453 Sigma-Aldrich C05330 91552 FFFHZYDWPBMWHY-VKHMYHEASA-N Homocysteine 454-29-5 C4H9NO2S 135.03476 136.043222 130.5312267 0.193834003 158.0251674 N/A N/A 134.0275728 159.6200855 0.181823515 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 116.0609 N/A N/A 72.11136 N/A N/A Primary Metabolites Amino Acids G3126 Sigma-Aldrich C00064 5961 ZDXPYRJPNDTMRX-UHFFFAOYSA-N Glutamine 56-85-9 C5H10N2O3 146.069139 147.076415 133.4468151 0.189599057 169.058357 138.105054 0.921786941 145.061863 132.1063147 0.076103501 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 127.0952 N/A N/A 83.145739 N/A N/A Primary Metabolites Amino Acids L5501 Sigma-Aldrich C00047 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N L-Lysine 56-87-1 C6H14N2O2 146.1055224 147.113347 131.8047021 0.26 169.0952924 N/A N/A 145.0976978 N/A N/A 146.1055224 N/A N/A N/A N/A N/A N/A N/A N/A 205.1188262 N/A N/A 191.103177 N/A N/A 127.1316 N/A N/A 83.1821224 N/A N/A Primary Metabolites Amino Acids G1251 Sigma-Aldrich C00025 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N L-Glutamic Acid 56-86-0 C5H9NO4 147.0531554 148.06098 N/A N/A 170.0429254 N/A N/A 146.0453308 127.18 0.27 147.0531554 N/A N/A N/A N/A N/A N/A N/A N/A 206.0664592 N/A N/A 192.05081 N/A N/A 128.0793 N/A N/A 84.1297554 N/A N/A Primary Metabolites Amino Acids M9625 Sigma-Aldrich C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N L-Methionine 63-68-3 C5H11NO2S 149.0510466 150.0588712 133.6478902 0.58 172.0408166 N/A N/A 148.043222 N/A N/A 149.0510466 N/A N/A N/A N/A N/A N/A N/A N/A 208.0643504 N/A N/A 194.0487012 N/A N/A 130.0771 N/A N/A 86.1276466 N/A N/A Primary Metabolites Amino Acids H8000 Sigma-Aldrich C00135 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N L-Histidine 71-00-1 C6H9N3O2 155.069358 156.0771826 132.4079273 0.08 178.059128 N/A N/A 154.0615334 130.1257 0.04 155.069358 N/A N/A N/A N/A N/A N/A N/A N/A 214.0826618 N/A N/A 200.0670126 N/A N/A 136.0955 N/A N/A 92.145958 N/A N/A Primary Metabolites Amino Acids sc-213046 Santa Cruz Biotechnology 6441567 WRUSVQOKJIDBLP-HWKANZROSA-N Tiglyl Glycine 35842-45-6 C7H11NO3 157.0738896 158.0811656 N/A N/A 180.0631076 146.6842566 0.068540096 156.0666136 142.9308555 0.177018392 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 138.1000 N/A N/A 94.1504896 N/A N/A Primary Metabolites Amino Acids M4017 Sigma-Aldrich C01046 439377 XLBVNMSMFQMKEY-BYPYZUCNSA-N N-Methyl-L-glutamate 35989-16-3 C6H11NO4 161.068146 162.076086 133.7149152 0.130229384 184.057916 N/A N/A 160.060206 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 142.0942 N/A N/A 98.144746 N/A N/A Primary Metabolites Amino Acids P2126 Sigma-Aldrich C00079 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N L-Phenylalanine 63-91-2 C9H11NO2 165.0789746 166.0867992 N/A N/A 188.0687446 138.9093543 0.29 164.07115 140.9536 0.19 165.0789746 N/A N/A N/A N/A N/A N/A N/A N/A 224.0922784 N/A N/A 210.0766292 N/A N/A 146.1051 N/A N/A 102.1555746 N/A N/A Primary Metabolites Amino Acids sc-215594 Santa Cruz Biotechnology 99715 HXFOXFJUNFFYMO-BYPYZUCNSA-N N-Alpha-Acetyl-L-Asparagine 4033-40-3 C6H10N2O4 174.063396 175.071336 N/A N/A 197.053166 N/A N/A 173.055456 137.8704665 0.445559134 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 155.0895 N/A N/A 111.139996 N/A N/A Primary Metabolites Amino Acids A5006 Sigma-Aldrich C00062 6322 ODKSFYDXXFIFQN-BYPYZUCNSA-N L-Arginine 74-79-3 C6H14N4O2 174.1116704 175.119495 N/A N/A 197.1014404 147.8 0.27 173.1038458 138.2391 0.19 174.1116704 N/A N/A N/A N/A N/A N/A N/A N/A 233.1249742 N/A N/A 219.109325 N/A N/A 155.1378 N/A N/A 111.1882704 N/A N/A Primary Metabolites Amino Acids 920 Sigma-Aldrich C01042 65065 OTCCIMWXFLJLIA-BYPYZUCNSA-N N-Acetyl-L-aspartic Acid 997-55-7 C6H9NO5 175.047406 176.055346 N/A N/A 198.037176 143.7016432 0.20196488 174.039466 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 156.0735 N/A N/A 112.124006 N/A N/A Primary Metabolites Amino Acids C7629 Sigma-Aldrich C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N L-Citrulline 372-75-8 C6H13N3O3 175.0956868 176.1029628 N/A N/A 198.0849048 N/A N/A 174.179396 139.5125794 0.300023925 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 156.1218 N/A N/A 112.1722868 N/A N/A Primary Metabolites Amino Acids C7757 Sigma-Aldrich C03727 193653 GBFLZEXEOZUWRN-VKHMYHEASA-N S-Carboxymethyl-L-cysteine 638-23-3 C5H9NO4S 179.0252274 180.0312 141.1333333 0.108232775 202.0136 142.1333333 0.040620329 178.0181 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 160.0513 N/A N/A 116.1018274 N/A N/A Primary Metabolites Amino Acids M5379 Sigma-Aldrich C03510 89034 SXTAYKAGBXMACB-DPVSGNNYSA-N L-Methionine sulfoximine 15985-39-4 C5H12N2O3S 180.0568602 181.0631 139.3 0.124339613 203.0451 143.1 0.069881202 179.0499 141.2333333 0.414878353 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0830 N/A N/A 117.1334602 N/A N/A Primary Metabolites Amino Acids T3754 Sigma-Aldrich C00082 6057 OUYCCCASQSFEME-QMMMGPOBSA-N L-Tyrosine 60-18-4 C9H11NO3 181.0738896 182.0817142 N/A N/A 204.0636596 143.9697433 0.07 180.066065 145.7459 0.08 181.0738896 N/A N/A N/A N/A N/A N/A N/A N/A 240.0871934 N/A N/A 226.0715442 N/A N/A 162.1000 N/A N/A 118.1504896 N/A N/A Primary Metabolites Amino Acids 855642 Sigma-Aldrich C00624 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-Acetyl-L-glutamate 1188-37-0 C7H11NO5 189.0637196 190.0699 139.0333333 0.166104129 212.0537 149.6333333 0.102084555 188.0566 139.6333333 0.041347596 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 170.0898 N/A N/A 126.1403196 N/A N/A Primary Metabolites Amino Acids S3132 Sigma-Aldrich C05335 105024 RJFAYQIBOAGBLC-BYPYZUCNSA-N L-Selenomethionine 3211-76-5 C5H11NO2Se 196.99484 198.00278 137.6693914 0.111552476 219.98461 N/A N/A 195.9869 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 178.0209 N/A N/A 134.07144 N/A N/A Primary Metabolites Amino Acids M0253 Sigma-Aldrich C04771 3862 WZNJWVWKTVETCG-YFKPBYRVSA-N L-Mimosine 500-44-7 C8H10N2O4 198.064054 199.07133 143.4670556 0.350385424 221.053272 N/A N/A 197.056778 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 179.0902 N/A N/A 135.140654 N/A N/A Primary Metabolites Amino Acids T0254 Sigma-Aldrich C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N L-Tryptophan 73-22-3 C11H12N2O2 204.0898732 205.0971492 154.2245714 0.065189048 227.0790912 N/A N/A 203.0825972 158.5811977 0.585646934 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 185.1160 N/A N/A 141.1664732 N/A N/A Primary Metabolites Amino Acids 94348 Sigma-Aldrich 152323 YEIQSAXUPKPPBN-UHFFFAOYSA-N N-(3-Phenylpropionyl) Glycine 56613-60-6 C11H13NO3 207.0895388 208.0968148 149.4657949 0.140022377 230.0787568 150.6052203 0.734312417 206.0822628 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 188.1156 N/A N/A 144.1661388 N/A N/A Primary Metabolites Amino Acids P7936 Sigma-Aldrich C02305 9548602 DRBBFCLWYRJSJZ-UHFFFAOYSA-N Phosphocreatine 67-07-2 C4H10N3O5P 211.035806 212.0653 153.7666667 0.150188667 234.025576 N/A N/A 210.0285294 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 192.0619 N/A N/A 148.112406 N/A N/A Primary Metabolites Amino Acids M4255 Sigma-Aldrich 9307 PFDUUKDQEHURQC-ZETCQYMHSA-N 3-Methoxy-L-Tyrosine 300-48-1 C10H13NO4 211.0844538 212.0913 158.7333333 0.131142335 234.0727 153.5666667 0.075192134 210.0775 153.2666667 0.164198226 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 192.1106 N/A N/A 148.1610538 N/A N/A Primary Metabolites Amino Acids S7129 Sigma-Aldrich C01118 439406 GNISQJGXJIDKDJ-YFKPBYRVSA-N O-Succinyl-L-homoserine 1492-23-5 C8H13NO6 219.07363 220.08157 147.4550443 0.039364791 242.0634 147.2204568 0.104315404 218.06569 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 200.0997 N/A N/A 156.15023 N/A N/A Primary Metabolites Amino Acids C7505 Sigma-Aldrich C00542 439258 ILRYLPWNYFXEMH-WHFBIAKZSA-N L-Cystathionine 535-34-2 C7H14N2O4S 222.0674244 223.0747004 N/A N/A 245.0566424 N/A N/A 221.0601484 144.4054059 0.106348937 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 203.0935 N/A N/A 159.1440244 N/A N/A Primary Metabolites Amino Acids C9625 Sigma-Aldrich C00386 439224 CQOVPNPJLQNMDC-ZETCQYMHSA-N Carnosine 305-84-0 C9H14N4O3 226.105926 227.113866 152.1803083 0.038142497 249.095696 N/A N/A 225.097986 154.9283341 0.112397846 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 207.1320 N/A N/A 163.182526 N/A N/A Primary Metabolites Amino Acids A6001 Sigma-Aldrich C03137 439917 DZTHIGRZJZPRDV-GFCCVEGCSA-N N-Acetyl-D-tryptophan 2280-01-5 C13H14N2O3 246.09978 247.10772 155.6656093 0.134445597 269.08955 162.7367489 0.142673048 245.09184 161.9659612 0.107514017 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 227.1259 N/A N/A 183.17638 N/A N/A Primary Metabolites Amino Acids 16724 Cayman Chemical C04148 92258 JFLIEFSWGNOPJJ-JTQLQIEISA-N Phenylacetyl L-Glutamine 28047-15-6 C13H16N2O4 264.1110016 265.1182776 160.9270734 0.130049937 287.1002196 171.2489265 0.147746271 263.1037256 169.1711509 0.224996369 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 245.1371 N/A N/A 201.1876016 N/A N/A Primary Metabolites Amino Acids A7007 Sigma-Aldrich C00019 34755 MEFKEPWMEQBLKI-AIRLBKTGSA-N S-Adenosyl-L-methionine 29908-03-0 C15H22N6O5S 398.1371168 399.1450568 186.4636061 0.24903678 421.1268868 N/A N/A 397.1291768 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 379.1632 N/A N/A 335.2137168 N/A N/A Primary Metabolites Amino Acids F3377 Sigma-Aldrich C03145 439750 PYUSHNKNPOHWEZ-YFKPBYRVSA-N N-Formyl-L-methionine 4289-98-9 C6H11NO3S 177.046 178.0532 N/A N/A 200.0337 149.53 0.1 176.0387 140.73 0.04 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 158.0721 N/A N/A 114.1226 N/A N/A Primary Metabolites Amino Acids H6886 Sigma-Aldrich C02886 97536 HXJDWCWJDCOHDG-RYUDHWBXSA-N S-Hexyl-glutathione 24425-56-7 C16H29N3O6S 391.1777 392.1827 203.2 0.56 414.1675 N/A N/A 390.1695 191.87 0.15 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 372.2038 N/A N/A 328.2543 N/A N/A Primary Metabolites Amino Acids A1131 Sigma-Aldrich C01262 112072 MYYIAHXIVFADCU-QMMMGPOBSA-N L-Anserine 584-85-0 C10H16N4O3 240.1222 241.1292 155.97 0.04 263.1099 159.77 0.07 239.1155 158.73 0.04 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 221.1483 N/A N/A 177.1988 N/A N/A Primary Metabolites Sugars A3131 Sigma-Aldrich C00216 66308 PYMYPHUHKUWMLA-WDCZJNDASA-N D-Arabinose 10323-20-3 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 143.2659806 0.9 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars A3256 Sigma-Aldrich C00259 439195 SRBFZHDQGSBBOR-HWQSCIPKSA-N L-Arabinose 87-72-9 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 141.8584552 0 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars R7500 Sigma-Aldrich C00121 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N D-(-)-Ribose 50-69-1 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 137.6023664 0.183873221 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars 75436 Sigma-Aldrich C00508 644111 ZAQJHHRNXZUBTE-UCORVYFPSA-N L-Ribulose 2042-27-5 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 132.8100774 0.672838336 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars X4625 Sigma-Aldrich C00310 5289590 ZAQJHHRNXZUBTE-WUJLRWPWSA-N D-Xylulose 551-84-8 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 141.7579176 0.309141769 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars X1500 Sigma-Aldrich C00181 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N D-(+)-Xylose 58-86-6 C5H10O5 150.052821 151.060097 N/A N/A 173.042039 132.0728022 0.158462268 149.045545 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0789 N/A N/A 87.129421 N/A N/A Primary Metabolites Sugars F2252 Sigma-Aldrich C01019 17106 SHZGCJCMOBCMKK-DHVFOXMCSA-N 6-Deoxy-L-galactose 2438-80-4 C6H12O5 164.0684702 165.0762948 N/A N/A 187.0582402 147.3209943 0.07880122 163.0606456 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 145.0946 N/A N/A 101.1450702 N/A N/A Primary Metabolites Sugars R3875 Sigma-Aldrich C00507 25310 SHZGCJCMOBCMKK-JFNONXLTSA-N L-Rhamnose 3615-41-6 C6H12O5 164.0684702 165.0762948 N/A N/A 187.0582402 146.3 0.0683527 163.0606456 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 145.0946 N/A N/A 101.1450702 N/A N/A Primary Metabolites Sugars M4670 Sigma-Aldrich C03570 440049 MSWZFWKMSRAUBD-CBPJZXOFSA-N D-Mannosamine 14307-02-9 C6H13NO5 179.0793688 180.0871934 N/A N/A 202.0691388 146.7333333 0.516029836 178.0715442 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 160.1055 N/A N/A 116.1559688 N/A N/A Primary Metabolites Sugars G0750 Sigma-Aldrich C00124 6036 WQZGKKKJIJFFOK-SVZMEOIVSA-N D-Galactose 59-23-4 C6H12O6 180.0633852 181.0712098 N/A N/A 203.0531552 142.3946553 0.057735027 179.0555606 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0895 N/A N/A 117.1399852 N/A N/A Primary Metabolites Sugars G8270 Sigma-Aldrich C00031 107526 WQZGKKKJIJFFOK-GASJEMHNSA-N D-Glucose 50-99-7 C6H12O6 180.0633852 181.0712098 N/A N/A 203.0531552 147.72 0.15 179.0555606 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0895 N/A N/A 117.1399852 N/A N/A Primary Metabolites Sugars F0127 Sigma-Aldrich C10906 5984 BJHIKXHVCXFQLS-UYFOZJQFSA-N D-Fructose 57-48-7 C6H12O6 180.0633852 181.0712098 N/A N/A 203.0531552 141.9254802 0.115470054 179.0555606 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0895 N/A N/A 117.1399852 N/A N/A Primary Metabolites Sugars M6020 Sigma-Aldrich C00159 18950 WQZGKKKJIJFFOK-QTVWNMPRSA-N D-Mannose 3458-28-4 C6H12O6 180.0633852 181.0712098 N/A N/A 203.0531552 141.8249426 0.115470054 179.0555606 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0895 N/A N/A 117.1399852 N/A N/A Primary Metabolites Sugars G8645 Sigma-Aldrich C00191 65041 IAJILQKETJEXLJ-QTBDOELSSA-N D-Glucuronate 6556-12-3 C6H10O7 194.04198 195.04992 N/A N/A 217.03175 153.1333333 0.135938137 193.03404 134.2333333 0.043010946 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 175.0681 N/A N/A 131.11858 N/A N/A Primary Metabolites Sugars E0377 Sigma-Aldrich C00279 122357 NGHMDNPXVRFFGS-IUYQGCFVSA-N D-Erythrose 4-Phosphate 585-18-2 C4H9O7P 200.0085894 201.0158654 N/A N/A 222.9978074 153.8894463 0.765609575 199.0013134 149.1641823 0.496817443 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 181.0347 N/A N/A 137.0851894 N/A N/A Primary Metabolites Sugars 7532 Sigma-Aldrich C08355 5459879 HSNZZMHEPUFJNZ-SHUUEZRQSA-N D-Sedoheptulose 3019-74-7 C7H14O7 210.0739494 211.0812254 N/A N/A 233.0631674 150.73 0.101339578 209.0666734 145.5 0.194393617 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 191.1000 N/A N/A 147.1505494 N/A N/A Primary Metabolites Sugars A8176 Sigma-Aldrich C00645 439281 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-Acetyl-D-mannosamine 3615-17-6 C8H15NO6 221.089276 222.097216 N/A N/A 244.079046 154.7607715 0.037506514 220.081336 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 202.1154 N/A N/A 158.165876 N/A N/A Primary Metabolites Sugars R7750 Sigma-Aldrich C00117 77982 PPQRONHOSHZGFQ-LMVFSUKVSA-N D-Ribose 5-Phosphate 4300-28-1 C5H11O8P 230.0191536 231.0269782 N/A N/A 253.0089236 155.7996593 0.13432992 229.011329 141.6573801 0.070972321 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 211.0453 N/A N/A 167.0957536 N/A N/A Primary Metabolites Sugars R9875 Sigma-Aldrich C00199 439184 FNZLKVNUWIIPSJ-UHNVWZDZSA-N D-Ribulose 5-Phosphate 4151-19-3 C5H11O8P 230.0191536 231.0269782 N/A N/A 253.0089236 153.2527086 0.075751183 229.011329 140.8530798 0.188847346 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 211.0453 N/A N/A 167.0957536 N/A N/A Primary Metabolites Sugars 78963 Sigma-Aldrich C6814 441187 PPQRONHOSHZGFQ-VPENINKCSA-N D-Xylulose 5-Phosphate 4212-65-1 C5H11O8P 230.0191536 231.0269782 N/A N/A 253.0089236 151.4 0.893510519 229.011329 139.3 0.379863792 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 211.0453 N/A N/A 167.0957536 N/A N/A Primary Metabolites Sugars D-Xylose 5-phosphate 66768-39-6 C5H11O8P 230.0191536 231.0269782 N/A N/A 253.0089236 151.4 0.893510519 229.011329 139.3 0.379863792 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 211.0453 N/A N/A 167.0957536 N/A N/A Primary Metabolites Sugars F1127 Sigma-Aldrich C01094 65246 ZKLLSNQJRLJIGT-UYFOZJQFSA-N Fructose-1-phosphate 15978-08-2 C6H13O9P 260.0297178 261.0375424 N/A N/A 283.0194878 159.6837593 0.07 259.0218932 146.8 0.117987112 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 241.0558 N/A N/A 197.1063178 N/A N/A Primary Metabolites Sugars F3627 Sigma-Aldrich C00085 91746169 BGWGXPAPYGQALX-NQAPHZHOSA-N Fructose-6-phosphate 643-13-0 C6H13O9P 260.0297178 261.0375424 N/A N/A 283.0194878 156.436397 0.11 259.0218932 148.024757 0.397971379 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 241.0558 N/A N/A 197.1063178 N/A N/A Primary Metabolites Sugars G7000 Sigma-Aldrich C00103 65533 HXXFSFRBOHSIMQ-GASJEMHNSA-N α-D-Glucose 1-Phosphate 59-56-3 C6H13O9P 260.0297178 261.0375424 N/A N/A 283.0194878 161.8319112 0.094896991 259.0218932 150.9068329 0.066622252 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 241.0558 N/A N/A 197.1063178 N/A N/A Primary Metabolites Sugars G7772 Sigma-Aldrich C00092 5958 NBSCHQHZLSJFNQ-GASJEMHNSA-N Glucose-6-phosphate 299-31-0 C6H13O9P 260.0297178 261.0375424 N/A N/A 283.0194878 162.6026989 0.397512397 259.0218932 149.1976949 0.067385445 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 241.0558 N/A N/A 197.1063178 N/A N/A Primary Metabolites Sugars SMB00282 Sigma-Aldrich C01630 439538 LGQKSQQRKHFMLI-WSNPFVOISA-N Xylobiose 6860-47-5 C10H18O9 282.0950822 283.1023582 N/A N/A 305.0843002 167.4 0.059737157 281.0878062 166.93 0.389760809 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 263.1212 N/A N/A 219.1716822 N/A N/A Primary Metabolites Sugars F6803 Sigma-Aldrich C00354 10267 RNBGYGVWRKECFJ-ARQDHWQXSA-N Fructose 1,6 Bisphosphate 38099-82-0 C6H14O12P2 339.9960504 341.003875 N/A N/A 362.9858204 N/A N/A 338.9882258 157.5087974 0.572099134 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 321.0222 N/A N/A 277.0726504 N/A N/A Primary Metabolites Sugars P7877 Sigma-Aldrich C00345 91493 BIRSGZKFKXLSJQ-SQOUGZDYSA-N 6-Phosphogluconic Acid 921-62-0 C6H13O10P 341.969805 277.0324574 N/A N/A 299.0144028 167.1637515 0.07 275.0168082 145.8799564 0.248487338 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 322.9959 N/A N/A 279.046405 N/A N/A Primary Metabolites Sugars 61345 Sigma-Aldrich C00243 440995 GUBGYTABKSRVRQ-QKKXKWKRSA-N D-Lactose 63-42-3 C12H22O11 342.1162062 343.1234828 N/A N/A 365.1057 178.8333333 0.085416136 341.1068 170.2333333 0.289771854 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars C7252 Sigma-Aldrich C00185 439178 GUBGYTABKSRVRQ-QRZGKKJRSA-N Cellobiose 528-50-7 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 178.6551912 0.173205081 341.1089302 167.864163 0.37859389 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars G3000 Sigma-Aldrich C08240 441422 DLRVVLDZNNYCBX-LIZSDCNHSA-N B-Gentiobiose 554-91-6 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 180.5333333 0.031980259 341.1089302 180.8 0.431982836 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars I7253 Sigma-Aldrich C00252 439193 DLRVVLDZNNYCBX-RTPHMHGBSA-N Isomaltose 499-40-1 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 178.0184535 0.152752523 341.1089302 180.7664793 0.147149684 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars L7877 Sigma-Aldrich C07064 11333 JCQLYHFGKNRPGE-FCVZTGTOSA-N Lactulose 4618-18-2 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 180.1 0.03 341.1062 178.2333333 0.161315569 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars M1050 Sigma-Aldrich 11099946 HIWPGCMGAMJNRG-VXSGSMIHSA-N 2α-Mannobiose 15548-39-7 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 174.8347651 0.957062506 341.1089302 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars M5885 Sigma-Aldrich C00208 6255 GUBGYTABKSRVRQ-QUYVBRFLSA-N D-Maltose 69-79-4 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 179.1913914 0.152752523 341.1089302 205.9 0.463302186 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars 50796 Sigma-Aldrich C19633 3872 DXALOGXSFLZLLN-UHFFFAOYNA-N Maltulose 17606-72-3 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 181.269167 0.241758122 341.1089302 180.5989168 0.486373814 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars M5500 Sigma-Aldrich C05402 440658 DLRVVLDZNNYCBX-ABXHMFFYSA-N Melibiose 585-99-9 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 181.135117 0.224317403 341.1089302 172.6333333 0.29725438 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars P2007 Sigma-Aldrich C01742 439559 PVXPPJIGRGXGCY-TZLCEDOOSA-N Palatinose 13718-94-0 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 177.3146908 0.142692014 341.1089302 172.6 0.652921649 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars S1404 Sigma-Aldrich C08250 92797 PZDOWFGHCNHPQD-VNNZMYODSA-N Sophorose 20429-79-2 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 183.5666667 0.08321365 341.1089302 187.0666667 0.222558731 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars S7903 Sigma-Aldrich C00089 5988 CZMRCDWAGMRECN-UGDNZRGBSA-N Sucrose 57-50-1 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 173.9299273 0 341.1089302 168.4673882 0.152752523 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars T2754 Sigma-Aldrich C19636 5460935 RULSWEULPANCDV-PIXUTMIVSA-N D-(+)-Turanose 547-25-1 C12H22O11 342.1162062 343.1234822 N/A N/A 365.1054242 177 0.11299435 341.1089302 178.9666667 0.170704999 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 323.1423 N/A N/A 279.1928062 N/A N/A Primary Metabolites Sugars T4272 Sigma-Aldrich C00689 122336 LABSPYBHMPDTEL-LIZSDCNHSA-N Trehalose 6-Phosphate 4484-88-2 C12H23O14P 422.0825388 423.0898148 N/A N/A 445.0717568 192.4288329 0.090493773 421.0752628 181.5372671 0.084596192 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 403.1086 N/A N/A 359.1591388 N/A N/A Primary Metabolites Sugars C1167 Sigma-Aldrich C06219 5287993 FYGDTMLNYKFZSV-ZWSAEMDYSA-N Cellotriose 33404-34-1 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 215.6865148 0.2081666 503.1617512 208.3807877 0.665832812 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars I0381 Sigma-Aldrich C02160 439668 FBJQEBRMDXPWNX-FYHZSNTMSA-N Isomaltotriose 3371-50-4 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 210.8272009 0.1 503.1617512 202.9182485 0.450924975 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars 72555 Sigma-Aldrich C03661 440080 VAWYEUIPHLMNNF-OESPXIITSA-N 1-Kestose 470-69-9 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 205.4316868 0.251661148 503.1617512 202.7841985 0.1 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars M8378 Sigma-Aldrich C01835 439586 FYGDTMLNYKFZSV-PXXRMHSHSA-N Maltotriose 1109-28-0 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 212.5363389 0.173205081 503.1617512 213.005514 1.011599394 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars M5375 Sigma-Aldrich C08243 92817 QWIZNVHXZXRPDR-WSCXOGSTSA-N Melezitose 597-12-6 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 203.2333333 0.056816494 503.1617512 203.5214737 0.84171763 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars R0514 Sigma-Aldrich C00492 439242 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N Raffinose 512-69-6 C18H32O16 504.1690272 505.1763032 N/A N/A 527.1582452 208.7159128 0.1 503.1617512 197.5897594 0.230940108 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 485.1951 N/A N/A 441.2456272 N/A N/A Primary Metabolites Sugars 7508 Sigma-Aldrich C00096 18396 MVMSCBBUIHUTGJ-GDJBGNAASA-N GDP-D-mannose 3123-67-9 C16H25N5O16P2 605.077151 606.0844276 N/A N/A 628.066921 N/A N/A 604.0674 212.0333333 0.395527295 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 586.1033 N/A N/A 542.153751 N/A N/A Primary Metabolites Sugars S4001 Sigma-Aldrich C01613 439531 QZIYBXSHAGNOE-XNSRJBNMSA-N Stachyose 470-55-3 C24H42O21 666.2218482 667.2291248 N/A N/A 689.2084 236.4 0.146535601 665.2126 226.6666667 0.025471335 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 647.2479 N/A N/A 603.2984482 N/A N/A Primary Metabolites Sugars C8286 Sigma-Aldrich C02013 439626 LUEWUZLMQUOBSB-YQGOCCRESA-N Cellotetraose 38819-01-1 C24H42O21 666.2218482 667.2291242 N/A N/A 689.2110662 225.0029927 0.1 665.2145722 194.7411961 0.529150262 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 647.2479 N/A N/A 603.2984482 N/A N/A Primary Metabolites Sugars 283959 Sigma-Aldrich C02052 446495 LUEWUZLMQUOBSB-ZLBHSGTGSA-N Maltotetraose 34612-38-9 C24H42O21 666.2218482 667.2291242 N/A N/A 689.2110662 230.4655318 0.2081666 665.2145722 221.082029 0.264575131 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 647.2479 N/A N/A 603.2984482 N/A N/A Primary Metabolites Sugars OM28986 Carbosynth 3082008 RNDXVZITNYDUMC-YLYXQHNGSA-N Mannotetraose 3634-02-4 C24H42O21 666.2218482 667.2291242 N/A N/A 689.2110662 234.1183954 0.251661148 665.2145722 223.2603421 0.251661148 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 647.2479 N/A N/A 603.2984482 N/A N/A Primary Metabolites Sugars L6543 Sigma-Aldrich G00536 9831622 RBMYDHMFFAVMMM-UHFFFAOYSA-N Lacto-N-Neotetraose (LNnT) 13007-32-4 C26H45NO21 707.248396 708.255672 N/A N/A 730.237614 240.5863098 0.346410162 706.24112 254.7285891 0.115470054 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 688.2745 N/A N/A 644.324996 N/A N/A Primary Metabolites Sugars L6770 Sigma-Aldrich C06371 440993 AXQLFFDZXPOFPO-FSGZUBPKSA-N Lacto-N-Tetraose (LNT) 14116-68-8 C26H45NO21 707.248396 708.255672 N/A N/A 730.237614 239.1787844 0.435889894 706.24112 240.8879224 0.264575131 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 688.2745 N/A N/A 644.324996 N/A N/A Primary Metabolites Sugars C8792 Sigma-Aldrich C06218 440949 FTNIPWXXIGNQQF-XHCCAYEESA-N Cellopentaose 2240-27-9 C30H52O26 828.2746692 829.2819452 N/A N/A 851.2638872 251.042213 0.529150262 827.2673932 247.2888119 0.152752523 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 809.3008 N/A N/A 765.3512692 N/A N/A Primary Metabolites Sugars M8128 Sigma-Aldrich G00343 13489094 FTNIPWXXIGNQQF-DWTFCAFKSA-N Maltopentaose 34620-76-3 C30H52O26 828.2746692 829.2819452 N/A N/A 851.2638872 257.0409523 0.152752523 827.2673932 254.8961516 0.321455025 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 809.3008 N/A N/A 765.3512692 N/A N/A Primary Metabolites Sugars M0925 Sigma-Aldrich 71308662 YPQGRSSAXDUGEC-LHCUGFEVSA-N 3-alpha,6-alpha-Mannopentaose 112828-69-0 C30H52O26 828.2746692 829.2819452 N/A N/A 851.2638872 260.3251783 0.493288286 827.2673932 252.1481258 0.458257569 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 809.3008 N/A N/A 765.3512692 N/A N/A Primary Metabolites Sugars 1,4-beta-D-Mannopentaose 70281-35-5 C30H52O26 828.2746692 829.2819452 N/A N/A 851.2638872 250.1038627 0.2081666 827.2673932 248.6293123 0.1 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 809.3008 N/A N/A 765.3512692 N/A N/A Primary Metabolites Sugars L5908 Sigma-Aldrich 16219579 FZIVHOUANIQOMU-YIHIYSSUSA-N Lacto-N-Fucopentaose 1 (LNFP 1) 7578-25-8 C32H55NO25 853.306302 854.313578 N/A N/A 876.29552 274.9031202 0.251661148 852.299026 275.8749829 0.264575131 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 834.3324 N/A N/A 790.382902 N/A N/A Primary Metabolites Sugars L6401 Sigma-Aldrich G00623 168012 DUKURNFHYQXCJG-JEOLMMCMSA-N Lacto-N-Fucopentaose 2 (LNFP 2) 21973-23-9 C32H55NO25 853.306302 854.313578 N/A N/A 876.29552 269.0384309 0.608276253 852.299026 274.2663825 0.2 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 834.3324 N/A N/A 790.382902 N/A N/A Primary Metabolites Sugars L7777 Sigma-Aldrich G01053 3586141 CMQZRJBJDCVIEY-JEOLMMCMSA-N Lacto-N-Fucopentaose 3 (LNFP 3) 25541-09-7 C32H55NO25 853.306302 854.313578 N/A N/A 876.29552 267.798468 0.814452782 852.299026 271.2502566 0.721110255 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 834.3324 N/A N/A 790.382902 N/A N/A Primary Metabolites Sugars OC06512 Carbosynth C06217 440948 OCIBBXPLUVYKCH-FYTDUCIRSA-N Cellohexaose 2478-35-5 C36H62O31 990.3274902 990.3274902 N/A N/A 1013.31726 283.13 0.14 989.3196656 286.2 0.98488578 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 971.3536 N/A N/A 927.4040902 N/A N/A Primary Metabolites Sugars OM31998 Carbosynth G06241 71761996 DJMVHSOAUQHPSN-BDEBKWNZSA-N Mannohexaose 70281-36-6 C36H62O31 990.3274902 991.3353148 N/A N/A 1013.31726 281.7 0.556776436 989.3196656 277.2666667 0.152752523 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 971.3536 N/A N/A 927.4040902 N/A N/A Primary Metabolites Sugars M9153 Sigma-Aldrich C01936 439606 OCIBBXPLUVYKCH-LIGGPISVSA-N Maltohexaose 34620-77-4 C36H62O31 990.3274902 991.3353148 N/A N/A 1013.31726 279.6954091 0.264575131 989.3196656 279.9666667 0.041244215 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 971.3536 N/A N/A 927.4040902 N/A N/A Primary Metabolites Sugars L6654 Sigma-Aldrich G00993 92132303 ZDZMLVPSYYRJNI-AZTKGQMUSA-N Lacto-N-hexaose(LNH) 64003-51-6 C40H68N2O31 1072.380586 1073.38841 N/A N/A 1095.370356 301.6 0.494974747 1071.372761 317.6 0.519615242 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1053.4067 N/A N/A 1009.457186 N/A N/A Primary Metabolites Sugars L8408 Sigma-Aldrich G00555 46878594 NPPRJALWPIXIHO-PNCMPRLYSA-N Lacto-N-neohexaose (LNnH) 64309-00-8 C40H68N2O31 1072.380586 1073.38841 N/A N/A 1095.370356 297.5666667 0.251661148 1071.372761 320.5 0.6 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1053.4067 N/A N/A 1009.457186 N/A N/A Primary Metabolites Fatty Acids 61609 Sigma-Aldrich C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N Lauric Acid (C12:0) 143-07-7 C12H24O2 200.17706 201.185 N/A N/A 223.1669 N/A N/A 199.1704 154.9618466 0.099104146 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 181.2032 N/A N/A 137.25366 N/A N/A Primary Metabolites Fatty Acids 91446 Sigma-Aldrich C16537 13849 WQEPLUUGTLDZJY-UHFFFAOYSA-N Pentadecylic Acid (C15:0) 1002-84-2 C15H30O2 242.22396 243.2319 N/A N/A 265.2138 N/A N/A 241.2173 165.5853123 0.105163983 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 223.2501 N/A N/A 179.30056 N/A N/A Primary Metabolites Fatty Acids 76169 Sigma-Aldrich C08362 445638 ZVRMGCSSSYZGSM-CCEZHUSRSA-N Palmitoleic Acid (C16:1) 373-49-9 C16H30O2 254.22396 255.2319 N/A N/A 277.2138 172.6229394 0.058241118 253.2173 167.864163 0.069157549 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 235.2501 N/A N/A 191.30056 N/A N/A Primary Metabolites Fatty Acids 76169 Sigma-Aldrich C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N Palmitic Acid (C16:0) 57-10-3 C16H32O2 256.23966 257.2476 N/A N/A 279.2295 185.2236097 0.13 255.233 169.1711509 0.034311625 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 237.2658 N/A N/A 193.31626 N/A N/A Primary Metabolites Fatty Acids H3500 Sigma-Aldrich 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N Heptadecanoic Acid (C17:0) 506-12-7 C17H34O2 270.25526 271.2632 N/A N/A 293.2451 N/A N/A 269.2486 173.4942647 0.066913301 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 251.2814 N/A N/A 207.33186 N/A N/A Primary Metabolites Fatty Acids L2376 Sigma-Aldrich C06427 5280934 DTOSIQBPPRVQHS-PDBXOOCHSA-N Linlenic Acid (C18:3) 463-40-1 C18H30O2 278.22396 279.2319 N/A N/A 301.2138 172.0197142 0 277.2173 174.5331525 0.057603687 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 259.2501 N/A N/A 215.30056 N/A N/A Primary Metabolites Fatty Acids L1376 Sigma-Aldrich C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N Linoleic Acid (C18:2) 60-33-3 C18H32O2 280.23966 281.2476 N/A N/A 303.2295 176.3763405 0.131639811 279.233 175.3709652 0.087570718 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 261.2658 N/A N/A 217.31626 N/A N/A Primary Metabolites Fatty Acids O1008 Sigma-Aldrich C00712 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N Oleic Acid (C18:1) 112-80-1 C18H34O2 282.25526 283.2632 N/A N/A 305.2451 181.3697045 0.096011686 281.2486 176.0747279 0.032966327 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 263.2814 N/A N/A 219.33186 N/A N/A Primary Metabolites Fatty Acids 85679 Sigma-Aldrich C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N Stearic Acid (C18:0) 57-11-4 C18H36O2 284.27096 285.2789 N/A N/A 307.2608 191.8256077 0.08 283.2643 177.9514285 0.149477475 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 265.2971 N/A N/A 221.34756 N/A N/A Primary Metabolites Fatty Acids A3611 Sigma-Aldrich C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N Arachidonic Acid (C20:4) 506-32-1 C20H32O2 304.23956 305.2475 N/A N/A 327.2295 180.9675544 0.111111111 303.233 182.2075173 0.031856737 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 285.2657 N/A N/A 241.31616 N/A N/A Primary Metabolites Fatty Acids E4504 Sigma-Aldrich C03242 5280581 HOBAELRKJCKHQD-QNEBEIHSSA-N Bishomo-gamma-linolenic Acid (C20:3) 1783-84-2 C20H34O2 306.25526 307.2632 N/A N/A 329.2451 183.3804551 0.2 305.2486 182.6431799 0.114587119 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 287.2814 N/A N/A 243.33186 N/A N/A Primary Metabolites Fatty Acids A3631 Sigma-Aldrich C16525 6439848 XSXIVVZCUAHUJO-HZJYTTRNSA-N Icosadienoic Acid (C20:2) 2091-39-6 C20H36O2 308.27086 309.2788 N/A N/A 331.2608 184.0507053 0.031537706 307.2643 182.3750798 0.095482404 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 289.2970 N/A N/A 245.34746 N/A N/A Primary Metabolites Fatty Acids 44878 Sigma-Aldrich C16526 5282768 BITHHVVYSMSWAG-KTKRTIGZSA-N Eicosenoic Acid (C20:1) 5561-99-9 C20H38O2 310.28656 311.2945 N/A N/A 333.2764 188.5748942 0.06156214 309.2799 183.9501678 0.113772964 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 291.3127 N/A N/A 247.36316 N/A N/A Primary Metabolites Fatty Acids A3631 Sigma-Aldrich C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N Arachidic Acid (C20:0) 506-30-9 C20H40O2 312.30226 313.3102 N/A N/A 335.2921 199.9691476 0 311.2956 186.3630685 0.124585564 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 293.3284 N/A N/A 249.37886 N/A N/A Primary Metabolites Fatty Acids 90310 Cayman Chemical C06429 445580 MBMBGCFOFBJSGT-KUBAVDMBSA-N Docosahexaenoic Acid 6217-54-5 C22H32O2 328.2395532 329.2448 184.620418 0.166366879 351.2293232 185.0560806 0.219564572 327.2316132 191.121845 0.319976987 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 309.2657 N/A N/A 265.3161532 N/A N/A Primary Metabolites Fatty Acids 90300 Cayman Chemical C16527 5497181 TWSWSIQAPQLDBP-DOFZRALJSA-N Adrenic Acid 28874-58-0 C22H36O2 332.2708516 334.2696 189.4127069 0.106157113 355.2606216 192.830983 0.601280636 331.2629116 190.9207699 0.879583628 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 313.2970 N/A N/A 269.3474516 N/A N/A Primary Metabolites Fatty Acids L6641 Sigma-Aldrich C08320 11197 QZZGJDVWLFXDLK-UHFFFAOYSA-N Lignoceric Acid (C24:0) 557-59-5 C24H48O2 368.36486 369.3728 N/A N/A 391.3547 216.8594527 0 367.3582 200.5723728 0.050125313 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 349.3910 N/A N/A 305.44146 N/A N/A Primary Metabolites Fatty Acids 870850 Avanti Polar Lipids 168381 FUJLYHJROOYKRA-QGZVFWFLSA-N Lauroyl-L-carnitine (C12-Carnitine) 25518-54-1 C19H37NO4 343.2715802 344.2927 201.4666667 0.124914534 366.2626 217.5 0.165772472 342.2643036 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 324.2977 N/A N/A 280.3481802 N/A N/A Primary Metabolites Fatty Acids 870851 Avanti Polar Lipids 11953816 XOMRRQXKHMYMOC-OAQYLSRUSA-N Palmitoylcarnitine (C16-Carnitine) 1935-18-8 C23H45NO4 399.334177 400.3539 216.1 0.080150431 422.3256 230.3666667 0.066308431 398.3269004 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 380.3603 N/A N/A 336.410777 N/A N/A Primary Metabolites Fatty Acids 870852 Avanti Polar Lipids 46907933 IPOLTUVFXFHAHI-WHIOSMTNSA-N Oleoylcarnitine (C18:1(Δ9-cis)-Carnitine) 13962-05-5 C25H47NO4 425.3498262 426.3692 218.7333333 0.069835046 448.3412 228.6 0.043744532 281.2478 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 406.3759 N/A N/A 362.4264262 N/A N/A Primary Metabolites Steroids 12271 Sigma-Aldrich C00204 194024 WPAMZTWLKIDIOP-WVZVXSGGSA-M 2-Keto-3-deoxy-D-gluconic Acid 17510-99-5 C6H10O6 179.055606 180.062882 N/A N/A 202.044824 N/A N/A 178.04833 134.3181404 0.149700599 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 160.0817 N/A N/A 116.132206 N/A N/A Primary Metabolites Steroids A-075 Sigma-Aldrich C00280 6128 AEMFNILZOJDQLW-QAGGRKNESA-N Androstenedione 63-05-8 C19H26O2 286.1932696 287.2005456 183.9501678 0.395382299 309.1824876 204.7279241 0.76130404 285.1859936 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 267.2194 N/A N/A 223.2698696 N/A N/A Primary Metabolites Steroids T1500 Sigma-Aldrich C00535 5408 MUMGGOZAMZWBJJ-DYKIIFRCSA-N Testosterone 58-22-0 C19H28O2 288.2089188 289.2161948 183.8161178 0.258476698 311.1981368 206.0684245 0.673091627 287.2016428 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 269.2350 N/A N/A 225.2855188 N/A N/A Primary Metabolites Steroids 73532 Sigma-Aldrich C05299 440624 WHEUWNKSCXYKBU-QPWUGHHJSA-N 2-Methoxyestrone 362-08-3 C19H24O3 300.1725354 301.1798114 174.4661275 0.088024888 323.1617534 201.7117981 0.115105553 299.1652594 184.553393 0.913727665 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 281.1986 N/A N/A 237.2491354 N/A N/A Primary Metabolites Steroids P0130 Sigma-Aldrich C00410 5994 RJKFOVLPORLFTN-LEKSSAKUSA-N Progesterone 57-83-0 C21H30O2 314.223904 315.23118 186.7317061 0.350309068 337.213122 169.0333333 0.034156001 313.216628 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 295.2500 N/A N/A 251.300504 N/A N/A Primary Metabolites Steroids 147664 Sigma-Aldrich C01953 8955 ORNBQBCIOKFOEO-QGVNFLHTSA-N Pregnenolone 145-13-1 C21H32O2 316.2402172 317.2474932 177.2476658 0.558641963 339.2294352 216.15569 0.458086409 315.2329412 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 297.2663 N/A N/A 253.3168172 N/A N/A Primary Metabolites Steroids H5752 Sigma-Aldrich C01176 6238 DBPWSSGDRRHUNT-CEGNMAFCSA-N 17α-Hydroxyprogesterone 68-96-2 C21H30O3 330.2193676 331.2266436 187.5695189 0.468298818 353.2085856 210.2574882 0.683512325 329.2120916 187.6365439 0.688955225 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 311.2455 N/A N/A 267.2959676 N/A N/A Primary Metabolites Steroids H5002 Sigma-Aldrich C05138 440573 JERGUCIJOXJXHF-TVWVXWENSA-N 17α-Hydroxypregnenolone 387-79-1 C21H32O3 332.2350168 333.2429568 190.4515948 0.72828443 355.2242348 210.4920758 0.887588592 331.2277408 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 313.2611 N/A N/A 269.3116168 N/A N/A Primary Metabolites Steroids C05485 247020 MOIQRAOBRXUWGN-WPWXJNKXSA-N 2,1-Hydroxypregnenolone 1164-98-3 C21H32O3 332.2351322 333.2424082 190.5186198 0.686015831 355.2243502 210.6261258 0.929256436 331.2278562 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 313.2612 N/A N/A 269.3117322 N/A N/A Primary Metabolites Steroids A9477 Sigma-Aldrich C01780 5839 PQSUYGKTWSAVDQ-SRPWZAMTSA-N Aldosterone 52-39-1 C21H28O5 360.1936638 361.2009398 196.0481839 0.135679554 383.1828818 204.0911864 0.049261084 359.1863878 188.3067941 0.141257411 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 341.2198 N/A N/A 297.2702638 N/A N/A Primary Metabolites Steroids C-106 Sigma-Aldrich C00735 5754 JYGXADMDTFJGBT-VWUMJDOOSA-N Cortisol 50-23-7 C21H30O5 362.209313 363.2171376 188.8765068 0.081309008 385.199083 213.9103518 0.071793447 361.2014884 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 343.2354 N/A N/A 299.285913 N/A N/A Primary Metabolites Steroids 246164 FFPUNPBUZDTHJI-ZFOKFBPFSA-N B-Cortol 667-65-2 C21H36O5 368.2562606 369.2635366 N/A N/A 391.2454786 204.593874 0.098280098 367.2489846 202.6501484 0.358897543 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 349.2824 N/A N/A 305.3328606 N/A N/A Primary Metabolites Lipids P6354 Sigma-Aldrich C00670 439285 SUHOQUVVVLNYQR-MRVPVSSYSA-O sn-Glycero-3-phosphocholine 28319-77-9 C8H20NO6P 257.102819 258.1089 157.1666667 0.146939623 280.0912 161.8 0.107048876 256.0955424 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 238.1289 N/A N/A 194.179419 N/A N/A Primary Metabolites Lipids L1876 Sigma-Aldrich 5284421 WTTJVINHCBCLGX-NQLNTKRDSA-N Methyl Linoleate 112-63-0 C19H34O2 294.2558664 295.2631424 187.2008813 0.193638629 317.2450844 N/A N/A 293.2485904 183.1793801 0.095063162 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 275.2820 N/A N/A 231.3324664 N/A N/A Primary Metabolites Lipids 38600 Cayman Chemical C14762 6443013 HNICUWMFWZBIFP-IRQZEAMPSA-N 13-HODE 73804-64-5 C18H32O3 296.2351322 297.2424082 N/A N/A 319.2243502 191.8256077 0.685361469 295.2278562 183.1123551 0.518940223 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 277.2612 N/A N/A 233.3117322 N/A N/A Primary Metabolites Lipids 38400 Cayman Chemical C14767 5282944 NPDSHTNEKLQQIJ-SIGMCMEVSA-N 9-HODE 98524-19-7 C18H32O3 296.2351322 297.2429568 N/A N/A 319.2249022 189.1446069 0.452067712 295.2273076 180.6324293 0.085019957 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 277.2612 N/A N/A 233.3117322 N/A N/A Primary Metabolites Lipids 34230 Cayman Chemical C04805 5280733 KGIJOOYOSFUGPC-JGKLHWIESA-N 5S-HETE 70608-72-9 C20H32O3 320.2344682 321.2417442 N/A N/A 343.2236862 188.2062566 0.47479671 319.2271922 187.2008813 0.053705693 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2606 N/A N/A 257.3110682 N/A N/A Primary Metabolites Lipids 34570 Cayman Chemical C14777 5283155 ZNHVWPKMFKADKW-LQWMCKPYSA-N 12S-HETE 54397-83-0 C20H32O3 320.2344682 321.2417442 N/A N/A 343.2236862 193.3336706 0.42565537 319.2271922 184.8214931 0.571385358 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2606 N/A N/A 257.3110682 N/A N/A Primary Metabolites Lipids 50511 Cayman Chemical C14770 5283204 DXOYQVHGIODESM-KROJNAHFSA-N 11(12)-EET 81276-02-0 C20H32O3 320.2351322 321.2424082 N/A N/A 343.2243502 187.8666667 0.1108055 319.2278562 185 0.194894664 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2612 N/A N/A 257.3117322 N/A N/A Primary Metabolites Lipids 50351 Cayman Chemical C14769 5283203 DBWQSCSXHFNTMO-TYAUOURKSA-N 8(9)-EET 81246-85-7 C20H32O3 320.2351322 321.2424088 N/A N/A 343.225 186.8333333 0.030901888 319.2253 184.6333333 0.031270099 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2612 N/A N/A 257.3117322 N/A N/A Primary Metabolites Lipids 34560 Cayman Chemical C14822 5283156 ZNHVWPKMFKADKW-ZYBDYUKJSA-N 12R-HETE 82337-46-0 C20H32O3 320.2351322 321.2424088 N/A N/A 343.2263 194.4 0 319.2257 184.1 0.094082065 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2612 N/A N/A 257.3117322 N/A N/A Primary Metabolites Lipids 34360 Cayman Chemical C14776 5283154 NLUNAYAEIJYXRB-VYOQERLCSA-N 8S-HETE 98462-03-4 C20H32O3 320.2351322 321.2424082 N/A N/A 343.2243502 187.1666667 0.030846853 319.2278562 185.0666667 0.13598405 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2612 N/A N/A 257.3117322 N/A N/A Primary Metabolites Lipids 50651 Cayman Chemical C14771 5283205 JBSCUHKPLGKXKH-ILYOTBPNSA-N 14(15)-EET 81276-03-1 C20H32O3 320.2351322 321.2435 182.4333333 0.228211146 343.2271 187.0666667 0.123453372 319.2256 187.6 0.092326802 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 301.2612 N/A N/A 257.3117322 N/A N/A Primary Metabolites Lipids 20110 Cayman Chemical C02165 5280492 VNYSSYRCGWBHLG-AMOLWHMGSA-N Leukotriene B4 71160-24-2 C20H32O4 336.2293832 337.2366592 N/A N/A 359.2186012 196.0481839 0.153846154 335.2221072 187.4354689 0.081934126 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 317.2555 N/A N/A 273.3059832 N/A N/A Primary Metabolites Lipids 15253 Cayman Chemical 52921998 ZNEBXONKCYFJAF-OUKOMXQNSA-N 14(S)-HDHA 119433-37-3 C22H32O3 344.2351322 345.2424088 N/A N/A 367.2255 190.1 0.052603893 343.2251 190.2333333 0.030349585 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 325.2612 N/A N/A 281.3117322 N/A N/A Primary Metabolites Lipids 10009799 Cayman Chemical 11046191 SWTYBBUBEPPYCX-YTQNUIGOSA-N 17(S)-HDHA 92693-03-3 C22H32O3 344.2351322 345.2424082 N/A N/A 367.2243502 191.5239951 0.363685209 343.2278562 194.8417336 0.154798762 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 325.2612 N/A N/A 281.3117322 N/A N/A Primary Metabolites Lipids 19010 Cayman Chemical 1202 ZIWNJZLXPXFNGN-UHFFFAOYSA-N Carbocyclic Thromboxane A2 74034-56-3 C22H36O3 348.2664306 349.2737066 N/A N/A 371.2556486 203.6 0.049115914 347.2591546 201.1 0.049726504 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 329.2925 N/A N/A 285.3430306 N/A N/A Primary Metabolites Lipids 90410 Cayman Chemical C06314 5280914 IXAQOQZEOGMIQS-SSQFXEBMSA-N Lipoxin A4 89663-86-5 C20H32O5 352.2249622 353.2322382 N/A N/A 375.2141802 197.891372 0.127854944 351.2176862 194.0039208 0.666343117 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 333.2511 N/A N/A 289.3015622 N/A N/A Primary Metabolites Lipids 14010 Cayman Chemical C00584 5280360 XEYBRNLFEZDVAW-ARSRFYASSA-N Prostaglandin E2 363-24-6 C20H32O5 352.2249622 353.2322382 N/A N/A 375.2141802 198.5281432 0.11 351.2176862 192.0601952 0.030222488 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 333.2511 N/A N/A 289.3015622 N/A N/A Primary Metabolites Lipids 15R-Prostaglandin F2 alpha 37658-84-7 C20H34O5 354.2399474 354.247224 N/A N/A 377.23038 207.3333333 0.027846476 353.23267 194.6 0.051387461 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2660 N/A N/A 291.3165474 N/A N/A Primary Metabolites Lipids 16520 Cayman Chemical C05959 5280886 PXGPLTODNUVGFL-ZWAKLXPCSA-N 11B-Prostaglandin F2 alpha 38432-87-0 C20H34O5 354.2399474 355.247224 N/A N/A 377.2373 200.2 0.086516024 353.23267 194.1 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2660 N/A N/A 291.3165474 N/A N/A Primary Metabolites Lipids 16010 Cayman Chemical C00639 5280363 PXGPLTODNUVGFL-YNNPMVKQSA-N Prostaglandin F2 alpha 551-11-1 C20H34O5 354.2406114 355.247888 N/A N/A 377.2303814 207.3333333 0.07367485 353.2356 194.7666667 0.029643177 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipids 16350 Cayman Chemical C13809 5282263 PXGPLTODNUVGFL-NAPLMKITSA-N 8-iso-Prostaglandin F2 alpha 27415-26-5 C20H34O5 354.2406114 355.2478874 N/A N/A 377.2298294 199.0307973 0.058328029 353.2333354 197.2546343 0.088279858 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipids 16395 Cayman Chemical C00639 5280363 LOLJEILMPWPILA-RLXHZABYSA-N 8-iso-15R-Prostaglandin F2 alpha 214748-65-9 C20H34O5 354.2406114 355.2478874 N/A N/A 377.2298294 200.7666667 0.028757277 353.2333354 197.757322 0.101677682 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipids 16300 Cayman Chemical 42607309 RZCPXIZGLPAGEV-SUHLLOIRSA-N 5-iPF2α-VI 180469-63-0 C20H34O5 354.2406114 355.247888 N/A N/A 377.2316 205.5333333 0.028090347 353.2315 194.9666667 0.213540708 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipids B3271 Sigma-Aldrich 13584 QSQLTHHMFHEFIY-UHFFFAOYSA-N Methyl Behenate 929-77-1 C23H46O2 354.3497616 355.3570376 N/A N/A 377.3389796 N/A N/A 353.3424856 156.1347844 0.402124791 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 335.3759 N/A N/A 291.4263616 N/A N/A Primary Metabolites Lipids 19030 Cayman Chemical C05963 5942660 XNRNNGPBEPRNAR-JQBLCGNGSA-N Thromboxane B2 54397-85-2 C20H34O6 370.2348624 371.2421384 N/A N/A 393.2240804 202.0804358 0 369.2275864 194.4395835 0.051706308 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 351.2610 N/A N/A 307.3114624 N/A N/A Primary Metabolites Lipids L6766 Sigma-Aldrich 210602 XUDJZDNUVZHSKZ-UHFFFAOYSA-N Methyl Tetracosanoate 2442-49-1 C25H50O2 382.38106 383.388336 187.5360064 0.081890202 405.370278 N/A N/A 381.373784 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 363.4072 N/A N/A 319.45766 N/A N/A Primary Metabolites Lipids 855476 Avanti Polar Lipids 24779450 WNRCJJWBAXNAPE-HXUWFJFHSA-N LPC 13:0 20559-17-5 C21H44NO7P 453.2848604 454.2928004 220.7133914 0.105195919 476.2746304 225.4051428 0.160818523 452.2769204 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 434.3110 N/A N/A 390.3614604 N/A N/A Primary Metabolites Lipids 800812 Avanti Polar Lipids 151838 OQQOAWVKVDAJOI-VWLOTQADSA-N DG (12:0/12:0) 60562-15-4 C27H52O5 456.3807902 457.3887302 N/A N/A 479.3705602 N/A N/A 455.3728502 211.7990637 0.027405867 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 437.4069 N/A N/A 393.4573902 N/A N/A Primary Metabolites Lipids 858142 Avanti Polar Lipids 9547100 XIVOBOJQPNEUSC-UXHICEINSA-N LPS (16:0/0:0) 143077-66-1 C22H44NPO9 497.275239 498.283179 222.791167 0.135379061 520.265009 228.6893688 0.091515211 496.267299 222.724142 0.24861137 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 478.3013 N/A N/A 434.351839 N/A N/A Primary Metabolites Lipids 855775 Avanti Polar Lipids 16081932 LPC 18:1 19420-56-5 C26H52NO7P 521.3474572 522.3553972 235.5929458 0.177667084 544.3372272 237.3355964 0.088181276 520.3395172 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 502.3736 N/A N/A 458.4240572 N/A N/A Primary Metabolites Lipids 850330 Avanti Polar Lipids 10100010 XCCDCYFQYUARAY-MUUNZHRXSA-N PC (11:0/11:0) 27869-47-2 C30H60NO8P 593.404969 594.412909 257.0744648 0.170469259 616.394739 260.5932784 0.139103058 592.397029 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 574.4311 N/A N/A 530.481569 N/A N/A Primary Metabolites Lipids 860502 Avanti Polar Lipids 6411284 IYCYEZLMOLRFAN-QGJHTTTBSA-N GalCer (d18:1/12:0) 111956-48-0 C36H69NO8 643.5016274 644.5095674 271.149719 0.570812173 666.4913974 266.8266052 0.164238845 642.4936874 262.0343163 0.841040167 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 624.5277 N/A N/A 580.5782274 N/A N/A Primary Metabolites Lipids 857131 Avanti Polar Lipids BMP (14:0/14:0) 325466-03-3 C34H67O10P 666.44704 667.45498 270.1778562 0.624150118 706.462815 N/A N/A 665.4391 262.0008038 0.167263966 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 647.4731 N/A N/A 603.52364 N/A N/A Primary Metabolites Lipids 840033 Avanti Polar Lipids 123699 WKJDWDLHIOUPPL-JSOSNVBQSA-N PS (14:0/14:0) 105405-50-3 C34H66NO10P 679.4422952 680.4502352 N/A N/A 702.4320652 247.825012 0.637575401 678.4343552 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 660.4684 N/A N/A 616.5188952 N/A N/A Primary Metabolites Lipids 860585 Avanti Polar Lipids 46891763 YMQZQHIESOAPQH-JXGHDCMNSA-N SM (d18:1/17:0) 121999-64-2 C40H81N2O6P 716.5825296 717.5904696 290.1177997 0.243401958 739.5722996 291.8939628 0.850218534 715.5745896 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 697.6086 N/A N/A 653.6591296 N/A N/A Primary Metabolites Lipids 850358 Avanti Polar Lipids 24778764 GPWHCUUIQMGELX-VHQDNGOZSA-N PC (16:1/16:1) (del9-cis) 4724-96-3 C40H76NO8P 729.537602 730.545542 280.1645842 0.23893522 752.527372 286.9005988 0.202318749 728.529662 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 710.5637 N/A N/A 666.614202 N/A N/A Primary Metabolites Lipids 850725 Avanti Polar Lipids 44251425 MWRBNPKJOOWZPW-NYVOMTAGSA-N PE (18:1/18:1) (del9-cis) 4004-05-1 C41H78NO8P 743.5464758 744.5543004 280.6 0.035637919 766.5362458 287.5666667 0.053118995 742.5386512 274.9 0.109130593 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 724.5726 N/A N/A 680.6230758 N/A N/A Primary Metabolites Lipids 850726 Avanti Polar Lipids 9546744 MWRBNPKJOOWZPW-GPADLTIESA-N PE (18:1/18:1) (del9-trans) 19805-18-6 C41H78NO8P 743.5464758 744.5543004 284.0185229 0.5696806 766.5362458 288.5427118 0.125628964 742.5386512 276.4446956 0.077148273 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 724.5726 N/A N/A 680.6230758 N/A N/A Primary Metabolites Lipids 110558 Avanti Polar Lipids JJUUQTPTIFXQFZ-RZCIEKIASA-N TG (14:0/16:1/14:0) 875584-25-1 C47H88O6 748.6573908 749.6653308 302.819041 0.281715849 771.6471608 301.4617844 0.495222358 747.6494508 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 729.6835 N/A N/A 685.7339908 N/A N/A Primary Metabolites Lipids 860508 Avanti Polar Lipids LacCer (d18:1/8:0) 939036-94-9 C38H71NO13 749.4918516 750.4997916 280.9688845 0.2914311 772.4816216 280.6672719 0.180294554 748.4839116 270.1108312 0.236871999 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 730.5180 N/A N/A 686.5684516 N/A N/A Primary Metabolites Lipids 830456 Avanti Polar Lipids 52927160 ZBVHXVKEMAIWQQ-QPPIDDCLSA-N PG(17:0/17:0) 799268-52-3 C40H79O10P 750.540941 751.548881 N/A N/A 773.530711 N/A N/A 749.533001 277.4500709 0.357498456 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 731.5670 N/A N/A 687.617541 N/A N/A Primary Metabolites Lipids 1,2-Diacyl-sn-glycero 3-phosphocholine 8002-43-5 C42H80NO8P 311.0769 758.569401 189.5667 0.3 334.06665 189.2 0.29 310.0691752 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 292.1030 N/A N/A 248.1535 N/A N/A Primary Metabolites Lipids 850375 Avanti Polar Lipids 24778933 RRVPPYNAZJRZFR-VYOBOKEXSA-N PC(18:1(9Z)/16:0) 59491-62-2 C42H82NO8P 759.5771102 760.5850502 291.7934252 0.312637133 782.5668802 293.6366133 0.206381435 758.5691702 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 740.6032 N/A N/A 696.6537102 N/A N/A Primary Metabolites Lipids 840477 Avanti Polar Lipids 9547127 DSNRWDQKZIEDDB-ZQXBMSQTSA-N PG (18:1/18:1) (del9-trans) 322647-40-5 C42H79O10P 774.5403924 775.5483324 294.8095511 0.085822831 797.5301624 285.2584858 0.773236968 773.5324524 283.0131476 0.326550201 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 755.5665 N/A N/A 711.6169924 N/A N/A Primary Metabolites Lipids 840475 Avanti Polar Lipids 52927248 DSNRWDQKZIEDDB-SQYFZQSCSA-N PG (18:1/18:1) (del9-cis) 67254-28-8 C42H79O10P 774.5403924 775.5483324 294.474426 0.090329509 797.5301624 289.3134995 0.29960656 773.5324524 282.6780225 0.751390723 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 755.5665 N/A N/A 711.6169924 N/A N/A Primary Metabolites Lipids 850376 Avanti Polar Lipids 5364680 SNKAWJBJQDLSFF-DQPVQCHKSA-N PC (18:1/18:1) (del9-trans) 56782-46-8 C44H84NO8P 785.5927594 786.6006994 297.2894769 0.300581482 808.5825294 300.7412654 0.338176753 784.5848194 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 766.6189 N/A N/A 722.6693594 N/A N/A Primary Metabolites Lipids 850374 Avanti Polar Lipids 53478765 SNKAWJBJQDLSFF-NVKMUCNASA-N PC (18:1/18:1) (del9-cis) 56391-91-4 C44H84NO8P 785.59276 786.6007 296.4181516 0.103619575 808.58253 298.0267521 0.084896373 784.58482 279.494334 0.152612974 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 766.6189 N/A N/A 722.66936 N/A N/A Primary Metabolites Lipids A2056 Sigma-Aldrich C00024 444493 ZSLZBFCDCINBPY-ZSJPKINUSA-N Acetyl coenzyme A 102029-73-2 C23H38N7O17P3S 809.1257688 810.1330448 249.8022836 0.1 832.1149868 263.0732376 0.1 808.1184928 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 790.1519 N/A N/A 746.2023688 N/A N/A Primary Metabolites Lipids 850404 Avanti Polar Lipids PG (16:0/16:0) 4Me 474967-73-2 C46H91O10P 834.6342876 835.6422276 311.3982436 0.595613177 857.6240576 310.4263808 0.410092193 833.6263476 294.6755011 0.325465439 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 815.6604 N/A N/A 771.7108876 N/A N/A Primary Metabolites Nucleotides D7750 Sigma-Aldrich C00239 13945 NCMVOABPESMRCP-SHYZEUOFSA-N 2′-Deoxycytidine 5′-Monophosphate 1032-65-1 C9H14N3O7P 307.056276 308.064216 165.5853123 0.33805491 330.046046 166.6242001 0.174180492 306.048336 165.6188248 0.092727149 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 288.0824 N/A N/A 244.132876 N/A N/A Primary Metabolites Nucleotides T9758 Sigma-Aldrich C00364 9700 GYOZYWVXFNDGLU-XLPZGREQSA-N Thymidine 5'-Monophosphate 33430-62-5 C10H15N2O8P 322.0566 323.063876 163.8426618 0.035427507 345.045818 169.7408635 0.090475335 321.048006 166.2555625 0.388778503 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 303.0827 N/A N/A 259.1332 N/A N/A Primary Metabolites Nucleotides C1133 Sigma-Aldrich C05822 66535 UOOOPKANIPLQPU-XVFCMESISA-N Cytidine 3'-monophosphate 84-52-6 C9H14N3O8P 323.051196 324.059136 170.9808264 0.265146007 346.040966 174.9017901 0.40374224 322.043256 170.3776012 0.034068663 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 304.0773 N/A N/A 260.127796 N/A N/A Primary Metabolites Nucleotides C1131 Sigma-Aldrich C00055 6131 IERHLVCPSMICTF-XVFCMESISA-N Cytidine-5' Monophosphate 63-37-6 C9H14N3O8P 323.0518494 324.0591254 168.7666667 0.034209971 346.0410674 171.5333333 0.033658197 322.0445734 167.0333333 0.034564973 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 304.0779 N/A N/A 260.1284494 N/A N/A Primary Metabolites Nucleotides U1752 Sigma-Aldrich C00105 6030 DJJCXFVJDGTHFX-XVFCMESISA-N Uridine 5'-Monophosphate 58-97-9 C9H13N2O9P 324.035206 325.043146 169.8078886 0.156646022 347.024976 175.1363777 0.151880098 323.027266 163.8761743 0.061349693 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 305.0613 N/A N/A 261.111806 N/A N/A Primary Metabolites Nucleotides A9501 Sigma-Aldrich C00575 6076 IVOMOUWHDPKRLL-KQYNXXCUSA-N 3',5'-Cyclic AMP 60-92-4 C10H12N5O6P 329.0525182 330.0589 182.4666667 0.221489873 352.0399 191.1 0.318302592 328.0481 175.0666667 0.281771679 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 310.0786 N/A N/A 266.1291182 N/A N/A Primary Metabolites Nucleotides D6375 Sigma-Aldrich C00360 12599 KHWCHTKSEGGWEX-RRKCRQDMSA-N 2′-Deoxyadenosine 5′-Monophosphate 653-63-4 C10H14N5O6P 331.067506 332.075446 170.0089636 0.156460752 354.057276 176.6779531 0.118455956 330.059566 174.566665 0.133004477 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 312.0936 N/A N/A 268.144106 N/A N/A Primary Metabolites Nucleotides N3501 Sigma-Aldrich C00455 14180 DAYLJWODMCOQEW-TURQNECASA-N Nicotinamide Mononucleotide 1094-61-7 C11H15N2O8P 334.05595 335.06389 167.1268877 0.091890429 357.04572 N/A N/A 333.04801 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 315.0821 N/A N/A 271.13255 N/A N/A Primary Metabolites Vitamins T8637 Sigma-Aldrich C01081 1131 HZSAJDVWZRBGIF-UHFFFAOYSA-O Thiamine Monophosphate 10023-48-0 C12H18N4O4PS+ 345.0786338 345.0815 172.5333333 0.033463115 367.0611 N/A N/A 343.0634172 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 326.1047 N/A N/A 282.1552338 N/A N/A Primary Metabolites Nucleotides D9500 Sigma-Aldrich C00362 65059 LTFMZDNNPPEQNG-KVQBGUIXSA-N 2'-Deoxyguanosine 5'-Monophosphate 902-04-5 C10H14N5O7P 347.062426 348.070366 178.9568038 0.148637714 370.0528524 173.8666667 0.033206496 346.054486 171.0333333 0.033756593 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 328.0885 N/A N/A 284.139026 N/A N/A Primary Metabolites Nucleotides A2252 Sigma-Aldrich C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N Adenosine 5' Monophosphate 61-19-8 C10H14N5O7P 347.0630824 348.0703584 173.3267021 0.571279455 370.052196 180.7329668 0.578991099 346.0558064 175.3333333 0.065857445 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 328.0892 N/A N/A 284.1396824 N/A N/A Primary Metabolites Nucleotides 57510 Sigma-Aldrich C00130 8582 GRSZFWQUAKGDAV-KQYNXXCUSA-N Inosine 5′-Monophosphate 131-99-7 C10H13N4O8P 348.0470988 349.0543748 177.5827909 0.284953177 371.0363168 174.566665 0.266008955 347.0398228 173.8333333 0.482444703 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 329.0732 N/A N/A 285.1236988 N/A N/A Primary Metabolites Nucleotides G8377 Sigma-Aldrich C00144 6804 RQFCJASXJCIDSX-UUOKFMHZSA-N Guanosine 5' Monophosphate 85-32-5 C9H14N3O8P 363.0579974 364.0652734 182.2075173 0.138860299 386.0472154 177.9514285 0.056497175 362.0507214 172.2878143 0.220926215 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 344.0841 N/A N/A 300.1345974 N/A N/A Primary Metabolites Nucleotides 1905 Sigma-Aldrich C00008 6022 XTWYTFMLZFPYCI-KQYNXXCUSA-N Adenosine 5' Diphosphate 58-64-0 C10H15N5O10P2 427.029415 428.036691 188.6084067 0.213219616 450.018633 196.9195092 0.193291639 426.022139 186.8657562 0.672704424 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 408.0555 N/A N/A 364.106015 N/A N/A Primary Metabolites Nucleotides F2253 Sigma-Aldrich C00061 643976 FVTCRASFADXXNN-SCRDCRAPSA-N Riboflavin 5'-Monophosphate 146-17-8 C17H21N4O9P 456.1046106 457.1118866 201.4772106 0.277832553 479.0938286 210.6596383 0.180684325 455.0973346 200.7734479 0.26497259 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 437.1307 N/A N/A 393.1812106 N/A N/A Primary Metabolites Nucleotides T0251 Sigma-Aldrich C00459 64968 NHVNXKFIZYSCEB-XLPZGREQSA-N Thymidine 5' Triphosphate 365-08-2 C10H17N2O14P3 481.9892652 482.9970898 N/A N/A 504.9790352 207.4089249 0.096946195 480.9814406 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 463.0154 N/A N/A 419.0658652 N/A N/A Primary Metabolites Nucleotides C-1506 Sigma-Aldrich C00063 6176 PCDQPRRSZKQHHS-XVFCMESISA-N Cytidine 5' Triphosphate 65-47-4 C9H16N3O14P3 482.9845146 483.9917906 N/A N/A 505.9737326 204.8954866 0.321758514 481.9772386 192.1607328 0.288153325 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 464.0106 N/A N/A 420.0611146 N/A N/A Primary Metabolites Nucleotides A7699 Sigma-Aldrich C00002 5957 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Adenosine 5' Triphosphate (ATP) 56-65-5 C10H16N5O13P3 506.9957476 508.0030236 N/A N/A 529.9849656 204.593874 0.44 505.9884716 198.8632348 0.315722851 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 488.0218 N/A N/A 444.0723476 N/A N/A Primary Metabolites Nucleotides A0752 Sigma-Aldrich 447048 SRNWOUGRCWSEMX-ZQSHOCFMSA-N Adenosine-5'-Diphosphoribose 68414-18-6 C15H23N5O14P2 559.0716718 560.0789484 N/A N/A 582.0614418 N/A N/A 558.0639 205 0.536585366 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 540.0978 N/A N/A 496.1482718 N/A N/A Primary Metabolites Nucleotides A0627 Sigma-Aldrich C00498 16500 WFPZSXYXPSUOPY-ROYWQJLOSA-N Adenosine 5' Diphosphoglucose 2140-58-1 C16H25N5O15P2 589.082236 590.089512 218.3004906 0.586782771 612.071454 177.6163034 0.623498553 588.07496 219.1383034 0.577292739 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 570.1083 N/A N/A 526.158836 N/A N/A Primary Metabolites Nucleotides N6754 Sigma-Aldrich 16219771 BOPGDPNILDQYTO-OPDHFMQKSA-L α-Nicotinamide Adenine Dinucleotide (α-NAD+) 7298-93-3 C21H27N7O14P2 663.1091182 664.1163942 241.9268102 0.270386775 686.0983362 234.6545956 0.772397445 662.1018422 227.1477933 0.204432081 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 644.1352 N/A N/A 600.1857182 N/A N/A Primary Metabolites Nucleotides N4505 Sigma-Aldrich C00003 5893 BOPGDPNILDQYTO-NNYOXOHSSA-N β-Nicotinamide Adenine Dinucleotide (β-NAD+) 53-84-9 C21H27N7O14P2 663.1091182 664.1163942 229.4601565 0.025296492 686.0983362 226.2429555 0.067879954 662.1018422 228.1196561 0.116604289 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 644.1352 N/A N/A 600.1857182 N/A N/A Primary Metabolites Nucleotides N6506 Sigma-Aldrich C04423 440334 DGVSIBCCYUVRNA-NNYOXOHSSA-O Nicotinamide Hypoxanthine Dinucleotide 1851-07-6 C21H27N6O15P2 665.099739 666.107679 222.791167 0.742873539 688.089509 232.0071073 0.132386991 664.091799 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 646.1258 N/A N/A 602.176339 N/A N/A Primary Metabolites Nucleotides F6625 Sigma-Aldrich C00016 643975 VWWQXMAJTJZDQX-UYBVJOGSSA-N Flavin Adenine Dinucleotide 146-14-5 C27H33N9O15P2 785.1571288 786.1644048 N/A N/A 808.1463468 N/A N/A 784.1498528 259.2159142 0.63 N/A N/A N/A 784.542162 242.2284228 0.635360404 N/A N/A N/A N/A N/A N/A N/A N/A N/A 766.1832 N/A N/A 722.2337288 N/A N/A Primary Metabolites Nucleosides U0750 Sigma-Aldrich C00106 1174 ISAKRJDGNUQOIC-UHFFFAOYSA-N Uracil 66-22-8 C4H4N2O2 112.026616 113.034556 126.9789007 0.316706255 135.016386 N/A N/A 111.018676 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 93.0527 N/A N/A 49.103216 N/A N/A Primary Metabolites Nucleosides T0376 Sigma-Aldrich C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N Thymine 65-71-4 C5H6N2O2 126.042266 127.050206 126.1410879 0.331827736 149.032036 N/A N/A 125.034326 122.4211993 0.170955324 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 107.0684 N/A N/A 63.118866 N/A N/A Primary Metabolites Nucleosides A8626 Sigma-Aldrich C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N Adenine 73-24-5 C5H5N5 135.053836 136.0619 127.9 0 158.043606 N/A N/A 134.0484 122.3 0.081766149 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 116.0799 N/A N/A 72.130436 N/A N/A Primary Metabolites Nucleosides 852589 Sigma-Aldrich C03088 78168 JDBGXEHEIRGOBU-UHFFFAOYSA-N 5-Hydroxymethyluracil 4433-40-3 C5H6N2O3 142.037176 143.045116 N/A N/A 165.026946 142.0595302 0.374487093 141.029236 124.4989749 0.093246342 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 123.0633 N/A N/A 79.113776 N/A N/A Primary Metabolites Nucleosides G11950 Sigma-Aldrich C00242 764 UYTPUPDQBNUYGX-UHFFFAOYSA-N Guanine 73-40-5 C5H5N5O 151.048746 152.056686 133.5473527 0.229991252 174.038516 N/A N/A 150.040806 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 132.0748 N/A N/A 88.125346 N/A N/A Primary Metabolites Nucleosides D3897 Sigma-Aldrich C00881 13711 CKTSBUTUHBMZGZ-SHYZEUOFSA-N Deoxycytidine 951-77-9 C9H13N3O4 227.08995 228.09789 N/A N/A 250.07972 158.4136351 0.03664165 226.08201 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 208.1161 N/A N/A 164.16655 N/A N/A Primary Metabolites Nucleosides D5412 Sigma-Aldrich C00526 13712 MXHRCPNRJAMMIM-SHYZEUOFSA-N Deoxyuridine 951-78-0 C9H12N2O5 228.073956 229.081896 N/A N/A 251.063726 159.4525229 0.218417504 227.066016 151.6441081 0.101272391 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 209.1001 N/A N/A 165.150556 N/A N/A Primary Metabolites Nucleosides T1895 Sigma-Aldrich C00214 5789 IQFYYKKMVGJFEH-XLPZGREQSA-N Thymidine 50-89-5 C10H14N2O5 242.089606 243.097546 N/A N/A 265.079376 164.512912 0.442096851 241.081666 157.0396222 0.169382286 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 223.1157 N/A N/A 179.166206 N/A N/A Primary Metabolites Nucleosides sc-291984 SCBT C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N β-Pseudouridine 1445-07-4 C9H12N2O6 244.0688692 245.0761458 N/A N/A 267.0611 164.1 0 243.0613 150.7666667 0.038294292 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 225.0950 N/A N/A 181.1454692 N/A N/A Primary Metabolites Nucleosides U3750 Sigma-Aldrich C00299 6029 DRTQHJPVMGBUCF-XVFCMESISA-N Uridine 58-96-8 C9H12N2O6 244.068876 245.076816 N/A N/A 267.058646 166 0.060240964 243.060936 154.1333333 0.037457846 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 225.0950 N/A N/A 181.145476 N/A N/A Primary Metabolites Nucleosides sc-221057 Santa Cruz Biotechnology C05198 439182 XGYIMTFOTBMPFP-KQYNXXCUSA-N 5'-Deoxyadenosine 4754-39-6 C10H13N5O3 251.1018348 252.1091108 162.1000112 0.403539824 274.0910528 171.9862017 0.643909261 250.0945588 160.1897982 0.315892654 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 232.1279 N/A N/A 188.1784348 N/A N/A Primary Metabolites Nucleosides D7400 Sigma-Aldrich C00559 13730 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 2'-Deoxyadenosine 958-09-8 C10H13N5O3 251.1018348 252.1095 162.7333333 0.035478304 274.0902 166.6666667 0.091651514 250.0937 160.5666667 0.095133396 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 232.1279 N/A N/A 188.1784348 N/A N/A Primary Metabolites Nucleosides M4254 Sigma-Aldrich 92918 ZAYHVCMSTBRABG-JXOAFFINSA-N 5-Methylcytidine 2140-61-6 C10H15N3O5 257.101166 258.108442 157.5087974 0.257965014 280.090384 168.9700758 0.595992828 256.09389 160.4578982 0.273113969 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 238.1273 N/A N/A 194.177766 N/A N/A Primary Metabolites Nucleosides A9251 Sigma-Aldrich C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N Adenosine 58-61-7 C10H13N5O4 267.096096 268.104036 156.9666667 0.036781712 290.085866 170.0666667 0.033948467 266.088156 162.1333333 0.071219194 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 248.1222 N/A N/A 204.172696 N/A N/A Primary Metabolites Nucleosides I4125 Sigma-Aldrich C00294 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N Inosine 58-63-9 C10H12N4O5 268.0807662 269.0880422 159.2514479 0.227623187 291.0699842 175.3709652 0.4669135 267.0734902 161.6978611 0.094975662 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 249.1069 N/A N/A 205.1573662 N/A N/A Primary Metabolites Nucleosides G6752 Sigma-Aldrich C00387 6802 NYHBQMYGNKIUIF-UUOKFMHZSA-N Guanosine 118-00-3 C10H13N5O5 283.091006 284.098946 165.0155996 0.253655483 306.080776 177.2476658 0.247243275 282.083066 164.3788619 0.441046028 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 264.1171 N/A N/A 220.167606 N/A N/A Primary Metabolites Nucleosides CDS020790 Sigma-Aldrich C01762 64959 UBORTCNDUKBEOP-UUOKFMHZSA-N Xanthosine 146-80-5 C10H12N4O6 284.0756812 285.0829572 166.4901501 0.10459244 307.0648992 177.4487409 0.294399571 283.0684052 161.362736 0.107915938 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 265.1018 N/A N/A 221.1522812 N/A N/A Primary Metabolites Nucleosides C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N 5'-Methylthioadenosine 2457-80-9 C11H15N5O3S 297.088896 298.096836 173.0250895 0 320.078666 176.5439031 0.113895216 296.080956 170.3440887 0.122860476 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 278.1150 N/A N/A 234.165496 N/A N/A Primary Metabolites Nucleosides sc-500889 Santa Cruz Biotechnology 96373 UTAIYTHAJQNQDW-KQYNXXCUSA-N 1-Methylguanosine 2140-65-0 C11H15N5O5 297.107314 298.11459 168.8025133 0.178677784 320.096532 180.7999919 0.169882324 296.100038 166.9258127 0.092001118 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 278.1334 N/A N/A 234.183914 N/A N/A Primary Metabolites Vitamins 72340 Sigma-Aldrich C00153 936 DFPAKSUCGFBDDF-UHFFFAOYSA-N Nicotinamide 98-92-0 C6H6N2O 122.047346 123.055286 129.3247764 0.237500684 145.037116 137.3007538 0.361206946 121.039406 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 103.0734 N/A N/A 59.123946 N/A N/A Primary Metabolites Vitamins N4126 Sigma-Aldrich C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N Nicotinic Acid 59-67-6 C6H5NO2 123.031366 124.039306 128.3529136 0.090446517 146.021136 N/A N/A 122.023426 124.4989749 0.466231711 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 104.0575 N/A N/A 60.107966 N/A N/A Primary Metabolites Vitamins P9130 Sigma-Aldrich C00250 1050 RADKZDMFGJYCBB-UHFFFAOYSA-N Pyridoxal 65-22-5 C8H9NO3 167.0582404 168.0655164 135.4240532 0.58925419 190.0474584 N/A N/A 166.0509644 132.5084648 0.723777846 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 148.0843 N/A N/A 104.1348404 N/A N/A Primary Metabolites Vitamins P9380 Sigma-Aldrich C00534 1052 NHZMQXZHNVQTQA-UHFFFAOYSA-N Pyridoxamine 85-87-0 C8H12N2O2 168.0898732 169.0971492 135.7926908 0.170982311 191.0790912 148.4939321 0.203114421 167.0825972 140.1158046 0.28998698 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 149.1160 N/A N/A 105.1664732 N/A N/A Primary Metabolites Vitamins P5669 Sigma-Aldrich C00314 1054 LXNHXLLTXMVWPM-UHFFFAOYSA-N Pyridoxine 65-23-6 C8H11NO3 169.073226 170.081166 135.6921533 0.042777249 192.062996 148.4939321 0.2 168.065286 136.0272784 0.44345898 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 150.0993 N/A N/A 106.149826 N/A N/A Primary Metabolites Vitamins 21210 Sigma-Aldrich C00864 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N D-Pantothenic Acid 79-83-4 C9H17NO5 219.1106672 220.1168 150.1666667 0.038447299 242.1012 155.2666667 0.037184431 218.1038 149.8666667 0.269669832 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 200.1368 N/A N/A 156.1872672 N/A N/A Primary Metabolites Vitamins 47868 Sigma-Aldrich C00120 171548 YBJHBAHKTGYVGT-ZKWXMUAHSA-N D-Biotin 58-85-5 C10H16N2O3S 244.0881586 245.0954346 154.1575463 0.135760826 267.0773766 164.4458869 0.554744552 243.0808826 159.720623 0.404685303 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 225.1143 N/A N/A 181.1647586 N/A N/A Primary Metabolites Vitamins P9255 Sigma-Aldrich C00018 1051 NGVDGCNFYWLIFO-UHFFFAOYSA-N Pyridoxal 5'-Phosphate 54-47-7 C8H10NO6P 247.024573 248.0323976 154.7608 0.48 270.014343 165.0491 0.57 246.0167484 N/A N/A 247.024573 N/A N/A N/A N/A N/A N/A N/A N/A 306.0378768 N/A N/A 292.0222276 N/A N/A 228.0507 N/A N/A 184.101173 N/A N/A Primary Metabolites Vitamins PHR1054 Sigma-Aldrich C00255 493570 AUNGANRZJHBGPY-SCRDCRAPSA-N Riboflavin 83-88-5 C17H20N4O6 376.138278 377.145554 192.4288329 0.138231521 399.127496 199.399435 0.162078164 375.131002 189.3456819 0.081107534 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 357.1644 N/A N/A 313.214878 N/A N/A Primary Metabolites Vitamins T1782 Sigma-Aldrich C02483 14986 WGVKWNUPNGFDFJ-DQCZWYHMSA-N γ- + β-Tocopherol 54-28-4 C28H48O2 416.36476 417.3725846 212.2347263 0 439.35453 N/A N/A 415.3569354 209.7548006 0.09977629 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 397.3909 N/A N/A 353.44136 N/A N/A Primary Metabolites Vitamins T3251 Sigma-Aldrich C02477 14985 GVJHHUAWPYXKBD-IEOSBIPESA-N α-Tocopherol 59-02-9 C29H50O2 430.38046 431.3882846 215.5524648 0.161571904 453.37023 N/A N/A 429.3726354 210.7266634 0.126228593 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 411.4066 N/A N/A 367.45706 N/A N/A Primary Metabolites Vitamins CS0340 Sigma-Aldrich C00415 98792 OZRNSSUDZOLUSN-LBPRGKRZSA-N Dihydrofolate 4033-27-6 C19H21N7O6 443.154666 445.1196 193.6333333 0.029816678 466.144436 N/A N/A 440.1342 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 424.1808 N/A N/A 380.231266 N/A N/A Primary Metabolites Vitamins V9378 Sigma-Aldrich D00100 5282367 DKHGMERMDICWDU-GHDNBGIDSA-N Vitamin K2 863-61-6 C31H40O2 444.302814 445.31009 198.6621597 0.220592052 467.292032 N/A N/A 443.295538 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 425.3289 N/A N/A 381.379414 N/A N/A Primary Metabolites Vitamins sc-489379 Santa Cruz Biotechnology C00440 444412 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N 5-Methyltetrahydrofolate 68792-52-9 C20H25N7O6 459.18596 460.1937846 196.9865342 0.077961478 482.17573 200.0361726 0.126484075 458.1781354 199.5669975 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 440.2121 N/A N/A 396.26256 N/A N/A Primary Metabolites Vitamins C8731 Sigma-Aldrich C12276 11306073 FAPWYRCQGJNNSJ-UBKPKTQASA-L Calcium Pantothenate 137-08-6 C18H32CaN2O10 476.1682762 477.1755522 204.2587489 0.113670274 499.1574942 N/A N/A 475.1610002 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 457.1944 N/A N/A 413.2448762 N/A N/A Primary Metabolites Vitamins V2876 Sigma-Aldrich C02823 24892734 RMRCNWBMXRMIRW-WYVZQNDMSA-L Vitamin B12 68-19-9 C63H88CoN14O14P 1354.567372 1355.574648 338.7 0.25 1377.55659 340.1 0.3 1353.560096 338.9790394 0.491241058 N/A N/A N/A 678.69794 376.5465632 0.326278084 N/A N/A N/A N/A N/A N/A N/A N/A N/A 1335.5935 N/A N/A 1291.643972 N/A N/A Primary Metabolites Bile Acids L6250 Sigma-Aldrich C03990 9903 SMEROWZSTRWXGI-HVATVPOCSA-N Lithocholic Acid 434-13-9 C24H40O3 376.297729 377.3050056 N/A N/A 399.2894 N/A N/A 375.2896 200.3333333 0.144097405 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 357.3238 N/A N/A 313.374329 N/A N/A Primary Metabolites Bile Acids C07880 31401 RUDATBOHQWOJDD-UZVSRGJWSA-N Ursodeoxycholic Acid (S) 128-13-2 C24H40O7S 392.29198 393.29992 N/A N/A 415.28175 N/A N/A 471.2416364 208.9840128 0.431184402 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 373.3181 N/A N/A 329.36858 N/A N/A Primary Metabolites Bile Acids 20250 Cayman Chemical C00695 221493 BHQCQFFYRZLCQQ-OELDTZBJSA-N Cholic Acid 81-25-4 C24H40O5 408.287557 407.2797754 N/A N/A 431.27737 N/A N/A 407.2797344 204.6273865 0.172545918 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 389.3137 N/A N/A 345.364157 N/A N/A Primary Metabolites Bile Acids 20293 Cayman Chemical C17649 92805 DKPMWHFRUGMUKF-KWXDGCAGSA-N Hyocholic Acid 547-75-1 C24H40O5 408.287557 407.2797754 N/A N/A 431.27737 N/A N/A 407.2797344 206.0013994 0.129124027 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 389.3137 N/A N/A 345.364157 N/A N/A Primary Metabolites Bile Acids C17644 122340 BHQCQFFYRZLCQQ-UTLSPDKDSA-N Ursocholic Acid 2955-27-3 C24H40O5 408.2876 407.2797754 N/A N/A 431.27737 N/A N/A 407.2797344 205.0965617 0.306127353 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 389.3137 N/A N/A 345.3642 N/A N/A Primary Metabolites Bile Acids 20291 Cayman Chemical C17647 5283852 DKPMWHFRUGMUKF-GDYCBZMLSA-N α-Muricholic Acid 2393-58-0 C24H40O5 408.2876 407.2797754 N/A N/A 431.27737 N/A N/A 407.2797344 207.4424374 0.121968246 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 389.3137 N/A N/A 345.3642 N/A N/A Primary Metabolites Bile Acids 20287 Cayman Chemical C17726 5283853 DKPMWHFRUGMUKF-CRKPLTDNSA-N β-Muricholic Acid 2393-59-1 C24H40O5 408.2876 407.2797754 N/A N/A 431.27737 N/A N/A 407.2797344 203.018786 0.244282743 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 389.3137 N/A N/A 345.3642 N/A N/A Primary Metabolites Bile Acids 451489 AXDXVEYHEODSPN-HVATVPOCSA-N Sulfolithocholic Acid 34669-57-3 C24H40O6S 456.637336 457.645276 N/A N/A 479.627106 N/A N/A 455.246721 212.2012138 0.027353929 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 437.6634 N/A N/A 393.713936 N/A N/A Primary Metabolites Bile Acids C01921 10140 RFDAIACWWDREDC-FRVQLJSFSA-N Glycocholic Acid (S) 1192657-83-2 C26H43NO9S 465.3083578 466.3162978 N/A N/A 488.2981278 N/A N/A 544.258 219.3058659 0.026467769 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 446.3345 N/A N/A 402.3849578 N/A N/A Primary Metabolites Bile Acids 20274 Cayman Chemical WVULKSPCQVQLCU-BUXLTGKBSA-N Glycodeoxycholic Acid (S) 16409-34-0 C26H43NO8S 471.2953882 472.3033282 N/A N/A 494.2851582 N/A N/A 528.2630992 218.9372283 0.070145044 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 452.3215 N/A N/A 408.3719882 N/A N/A Primary Metabolites Bile Acids 10011286 Cayman Chemical 21252312 WHMOBEGYTDWMIG-BSWAIDMHSA-N Chenodeoxycholic Acid (S) 474-25-9 C24H40O7S 472.2493456 473.2572856 N/A N/A 495.2391156 N/A N/A 471.2416364 206.5711121 0.122482713 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 453.2754 N/A N/A 409.3259456 N/A N/A Primary Metabolites Bile Acids C04483 222528 KXGVEGMKQFWNSR-LLQZFEROSA-N Deoxycholic Acid (S) 83-44-3 C24H40O7S 472.2493456 473.2572856 N/A N/A 495.2391156 N/A N/A 471.2416364 209.8553381 0.055319413 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 453.2754 N/A N/A 409.3259456 N/A N/A Primary Metabolites Bile Acids 9002532 Cayman Chemical 459070 RRVLNNMINXAIKC-OELDTZBJSA-N Cholic Acid (S) 60320-05-0 C24H40O8S 488.2442606 489.2522006 N/A N/A 511.2340306 N/A N/A 487.2365514 211.0617885 0.027501601 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 469.2704 N/A N/A 425.3208606 N/A N/A Primary Metabolites Bile Acids 21723 Cayman Chemical C11301 115245 FHXBAFXQVZOILS-OETIFKLTSA-M Glycolithocholic Acid (S) 24404-83-9 C26H43NO7S 513.2758934 514.2838334 N/A N/A 536.2656634 N/A N/A 512.2681842 218.9037158 0.095606216 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 494.3020 N/A N/A 450.3524934 N/A N/A Primary Metabolites Bile Acids 20275 Cayman Chemical C05465 387316 BHTRKEVKTKCXOH-BJLOMENOSA-N Taurochenodeoxycholic Acid (S) 6009-98-9 C26H45NO9S2 521.2780244 522.2859644 N/A N/A 544.2677944 N/A N/A 578.2457 221.7522792 0.369254699 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 502.3041 N/A N/A 458.3546244 N/A N/A Primary Metabolites Bile Acids C05463 92042745 YXHRQQJFKOHLAP-FVCKGWAHSA-M Taurodeoxycholic Acid (S) 207737-97-1 C26H45NO9S2 521.2780244 522.2859644 N/A N/A 544.2677944 N/A N/A 578.2457 221.7857917 0.239868659 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 502.3041 N/A N/A 458.3546244 N/A N/A Primary Metabolites Bile Acids C15559 11954205 GLYPHOJMMLQNJQ-GYPHWSFCSA-N Glycochenodeoxycholic Acid (S) 16564-43-5 C26H43NO8S 529.2709238 450.3219314 N/A N/A 472.3037614 N/A N/A 528.2630992 218.8031783 0.132642886 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 510.2970 N/A N/A 466.3475238 N/A N/A Primary Metabolites Bile Acids 9002538 Cayman Chemical 14454428 LKTXOQJJFLAZRW-HZAMXZRMSA-N Taurocholic Acid (S) 345909-26-4 C26H45NO10S2 537.2729394 538.2808794 N/A N/A 560.2627094 N/A N/A 594.2407 221.9868667 0.226449275 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 518.2990 N/A N/A 474.3495394 N/A N/A Primary Metabolites 220116 Sigma-Aldrich C05984 11266 AFENDNXGAFYKQO-UHFFFAOYSA-N 2-Hydroxybutyric Acid 600-15-7 C4H8O3 104.0473418 105.0546178 N/A N/A 127.0365598 N/A N/A 103.0400658 124.6665375 0.241935484 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 85.0734 N/A N/A 41.1239418 N/A N/A Primary Metabolites 166898 Sigma-Aldrich C01089 441 WHBMMWSBFZVSSR-UHFFFAOYSA-N DL-Beta-Hydroxybutyric Acid 150-83-4 C4H8O3 104.0473418 105.0546178 N/A N/A 127.0365598 N/A N/A 103.0400658 137.5353414 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 85.0734 N/A N/A 41.1239418 N/A N/A Primary Metabolites 275786 Sigma-Aldrich C14402 7243 GEYOCULIXLDCMW-UHFFFAOYSA-N 1,2 Phenylenediamine 95-54-5 C6H8N2 108.0687448 109.0760208 129.9615141 0.381605172 131.0579628 N/A N/A 107.0614688 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 89.0948 N/A N/A 45.1453448 N/A N/A Primary Metabolites C02932 105085 ZCUUVWCJGRQCMZ-UHFFFAOYSA-N 3,4 Dihydroxypyridine 10182-48-6 C5H5NO2 111.032027 112.039303 126.7443131 0.915944372 134.021245 N/A N/A 110.024751 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 92.0581 N/A N/A 48.108627 N/A N/A Primary Metabolites C3506 Sigma-Aldrich C00380 597 OPTASPLRGRRNAP-UHFFFAOYSA-N Cytosine 71-30-7 C4H5N3O 111.042596 112.050536 121.5833866 0.047741202 134.032366 N/A N/A 110.034656 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 92.0687 N/A N/A 48.119196 N/A N/A Primary Metabolites C4255 Sigma-Aldrich C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N Creatinine 60-27-5 C4H7N3O 113.05826 114.0660846 123.9292623 0.168875013 136.04803 133.4133026 0.130523799 112.0504354 120.6450363 0.166666667 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 94.0844 N/A N/A 50.13486 N/A N/A Primary Metabolites 47910 Sigma-Aldrich C00122 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N Fumaric Acid 110-17-8 C4H4O4 116.0109584 117.0182344 N/A N/A 139.0001764 133.5808652 0.114966776 115.0036824 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 97.0371 N/A N/A 53.0875584 N/A N/A Primary Metabolites 75950 Sigma-Aldrich C06255 74563 KDVFRMMRZOCFLS-UHFFFAOYSA-N 2-Oxovaleric Acid 1821-02-9 C5H8O3 116.0473718 117.0546478 N/A N/A 139.0365898 131.6371396 0.904753342 115.0400958 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 97.0735 N/A N/A 53.1239718 N/A N/A Primary Metabolites G11608 Sigma-Aldrich C00581 763 BPMFZUMJYQTVII-UHFFFAOYSA-N Guanidinoacetic Acid 352-97-6 C3H7N3O2 117.05317 118.06111 126.8783631 0.285701369 140.04294 N/A N/A 116.04523 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 98.0793 N/A N/A 54.12977 N/A N/A Primary Metabolites 239682 Sigma-Aldrich C00042 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N Succinic Acid 110-15-6 C4H6O4 118.0266076 119.0338836 122.6557869 0.081967213 141.0158256 N/A N/A 117.0193316 119.840736 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 99.0527 N/A N/A 55.1032076 N/A N/A Primary Metabolites P55805 Sigma-Aldrich C00465 1044 KDCGOANMDULRCW-UHFFFAOYSA-N Purine 120-73-0 C5H4N4 120.042936 121.050876 125.4038127 0.092573533 143.032706 N/A N/A 119.034996 117.6959354 0.098636151 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 101.0690 N/A N/A 57.119536 N/A N/A Primary Metabolites M7780 Sigma-Aldrich 69520 CPAGZVLINCPJEH-UHFFFAOYSA-N 3-Methylhistamine 644-42-8 C6H11N3 125.0952926 126.1021 126.5333333 0.463076813 148.0850626 N/A N/A 124.088016 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 106.1214 N/A N/A 62.1718926 N/A N/A Primary Metabolites M4910 Sigma-Aldrich C05127 3614 FHQDWPCFSJMNCT-UHFFFAOYSA-N 1-Methylhistamine 501-75-7 C6H11N3 125.0952926 126.1025686 122.5552493 0.082034454 148.0845106 N/A N/A 124.0880166 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 106.1214 N/A N/A 62.1718926 N/A N/A Primary Metabolites I7013 Sigma-Aldrich C02835 96215 PRJKNHOMHKJCEJ-UHFFFAOYSA-N Imidazole-4-acetic Acid 645-65-8 C5H6N2O2 126.0429256 127.0496 128.2333333 0.045023416 149.0229 148.0333333 0.039001369 125.035649 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 107.0690 N/A N/A 63.1195256 N/A N/A Primary Metabolites M4667 Sigma-Aldrich 6419891 JYVXNLLUYHCIIH-ZCFIWIBFSA-N Mevalonolactone 674-26-0 C6H10O3 130.062336 131.070276 N/A N/A 153.052106 143.6681307 0.546553511 129.054396 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 111.0884 N/A N/A 67.138936 N/A N/A Primary Metabolites A8784 Sigma-Aldrich C02714 122356 KLZGKIDSEJWEDW-UHFFFAOYSA-N N-Acetylputrescine 5699-41-2 C6H14N2O 130.1106074 131.1174 131.7 0.948367198 153.1 137.5666667 0.65557302 129.1033308 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 111.1367 N/A N/A 67.1872074 N/A N/A Primary Metabolites A7127 Sigma-Aldrich C00179 199 QYPPJABKJHAVHS-UHFFFAOYSA-N Agmatine 306-60-5 C5H14N4 130.121136 131.129076 129.9615141 0.31264455 153.110906 N/A N/A 129.113196 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 111.1472 N/A N/A 67.197736 N/A N/A Primary Metabolites O4126 Sigma-Aldrich C00036 970 KHPXUQMNIQBQEV-UHFFFAOYSA-N Oxaloacetic Acid 328-42-7 C4H4O5 132.0052094 133.0131494 139.4455544 0.124877492 154.9944274 N/A N/A 130.9980488 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.0313 N/A N/A 69.0818094 N/A N/A Primary Metabolites M81209 Sigma-Aldrich 10349 WXUAQHNMJWJLTG-UHFFFAOYSA-N Methylsuccinic Acid 498-21-5 C5H8O4 132.0415928 133.0488694 N/A N/A 155.0318 N/A N/A 131.0346 124.3 0.139344393 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.0677 N/A N/A 69.1181928 N/A N/A Primary Metabolites 94295 Sigma-Aldrich C02642 111 JSJWCHRYRHKBBW-UHFFFAOYSA-N 3-Ureidopropionic Acid 462-88-4 C4H8N2O3 132.0534898 133.0607664 N/A N/A 155.0426 135.8 0.194827048 131.0462132 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.0796 N/A N/A 69.1300898 N/A N/A Primary Metabolites 374318 Sigma-Aldrich C00149 222656 BJEPYKJPYRNKOW-REOHCLBHSA-N L-Malic Acid 97-67-6 C4H6O5 134.0215226 135.028806 N/A N/A 157.010636 N/A N/A 133.012926 118.8018482 0.517074832 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 115.0476 N/A N/A 71.0981226 N/A N/A Primary Metabolites G11950 Sigma-Aldrich C00497 92824 BJEPYKJPYRNKOW-UWTATZPHSA-N D-Malic Acid 636-61-3 C4H6O5 134.0215226 135.02881 N/A N/A 157.01064 N/A N/A 133.01293 120.6785488 0.755937661 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 115.0476 N/A N/A 71.0981226 N/A N/A Primary Metabolites 92521 Sigma-Aldrich C01620 5460407 JPIJQSOTBSSVTP-STHAYSLISA-N L-Threonic Acid 7306-96-9 C4H8O5 136.0371718 137.0444484 N/A N/A 159.0265 136.9333333 0.223104951 135.0296 122.2 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 117.0633 N/A N/A 73.1137718 N/A N/A Primary Metabolites H9377 Sigma-Aldrich C00262 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N Hypoxanthine 68-94-0 C5H4N4O 136.0385094 137.0457854 135.7926908 0.638327599 159.0277274 138.8758418 0.652883651 135.0312334 126.3756755 0.079554495 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 117.0646 N/A N/A 73.1151094 N/A N/A Primary Metabolites 859796 Sigma-Aldrich C00785 736715 LOIYMIARKYCTBW-OWOJBTEDSA-N Urocanate 104-98-3 C6H6N2O2 138.042266 139.050206 137.5353414 0.073099415 161.032036 N/A N/A 137.034326 124.0633123 0.561442725 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 119.0684 N/A N/A 75.118866 N/A N/A Primary Metabolites 1409 Sigma-Aldrich C00227 186 RLQMPLKXFIXRCV-UHFFFAOYSA-L Acetyl Phosphate 590-54-5 C2H5O5P 139.987461 140.994737 N/A N/A 162.976679 125.4373252 0.166844723 138.980185 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 121.0136 N/A N/A 77.064061 N/A N/A Primary Metabolites H6647 Sigma-Aldrich C00860 165271 ZQISRDCJNBUVMM-YFKPBYRVSA-N L-histidinol 4836-52-6 C6H11N3O 141.0902076 142.0969 130.9 0.132318625 164.0791 136.5666667 0.422760754 140.082931 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 122.1163 N/A N/A 78.1668076 N/A N/A Primary Metabolites W320404 Sigma-Aldrich C04294 1136 BKAWJIRCKVUVED-UHFFFAOYSA-N 4-Methyl-5-Thiazolethanol 137-00-8 C6H9NOS 143.04824 144.055516 145.3437562 0.222357638 166.037458 N/A N/A 142.040964 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 124.0743 N/A N/A 80.12484 N/A N/A Primary Metabolites C02946 18189 UZTFMUBKZQVKLK-UHFFFAOYSA-N 4-Acetamidobutanoic Acid 3025-96-5 C6H11NO3 145.073226 146.081166 N/A N/A 168.062996 138.5742292 0.041887565 144.065286 134.6532655 0.114051162 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 126.0993 N/A N/A 82.149826 N/A N/A Primary Metabolites CDS012058 Sigma-Aldrich 10855600 HZXKIWTUQWWSDX-UHFFFAOYSA-N Isobutyrylamino Acetic Acid 15926-18-8 C6H11NO3 145.0738896 146.0811656 N/A N/A 168.0631076 N/A N/A 144.0666136 141.1546924 0.376887651 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 126.1000 N/A N/A 82.1504896 N/A N/A Primary Metabolites G6503 Sigma-Aldrich C01035 500 TUHVEAJXIMEOSA-UHFFFAOYSA-N 4-Guanidinobutanoic Acid 463-00-3 C5H11N3O2 145.0851226 146.092 132.8 0.075301205 168.0748926 N/A N/A 144.0791 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 126.1112 N/A N/A 82.1617226 N/A N/A Primary Metabolites 403245 Sigma-Aldrich C01181 134 JHPNVNIEXXLNTR-UHFFFAOYSA-N Deoxycarnitine 407-64-7 C7H15NO2 145.109611 146.117551 130.3971767 0.277991617 168.099381 N/A N/A 144.101671 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 126.1357 N/A N/A 82.186211 N/A N/A Primary Metabolites K1128 Sigma-Aldrich C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N a- Ketoglutaric Acid 328-50-7 C5H6O5 146.0215226 147.0287986 N/A N/A 169.0107406 N/A N/A 145.0142466 124.4319499 1.075948524 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 127.0476 N/A N/A 83.0981226 N/A N/A Secondary Metabolites 1133933 Sigma-Aldrich C00423 444539 WBYWAXJHAXSJNI-VOTSOKGWSA-N Cinnamic Acid 140-10-3 C9H8O2 148.0524268 149.0597028 145.3102437 0.079891642 171.0416448 N/A N/A 147.0451508 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 129.0785 N/A N/A 85.1290268 N/A N/A Primary Metabolites 44714 Sigma-Aldrich C00418 439230 KJTLQQUUPVSXIM-UHFFFAOYSA-N Mevalonic Acid 150-97-0 C6H12O4 148.0735552 149.0808312 N/A N/A 171.0627732 137.7029039 0.223050654 147.0662792 133.9830153 0.284087461 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 129.0997 N/A N/A 85.1501552 N/A N/A Primary Metabolites 215325 Sigma-Aldrich C02216 78821 HPZMWTNATZPBIH-UHFFFAOYSA-N 1-Methyladenine 5142-22-3 C6H7N5 149.0701422 150.0774182 128.3529136 0.119649496 172.0593602 N/A N/A 148.0628662 130.9668894 0.269591959 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 130.0962 N/A N/A 86.1467422 N/A N/A Primary Metabolites X0626 Sigma-Aldrich C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N Xanthine 69-89-6 C5H4N4O2 152.0334244 153.0407004 138.105054 0.328263753 175.0226424 152.6494834 0.231298655 151.0261484 124.3649249 0.213884504 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.0595 N/A N/A 89.1100244 N/A N/A Primary Metabolites H50004 Sigma-Aldrich C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N 4-Hydroxyphenylacetic Acid 156-38-7 C8H8O3 152.0473418 153.0546178 N/A N/A 175.0365598 N/A N/A 151.0400658 135.2229782 0.07 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.0734 N/A N/A 89.1239418 N/A N/A Primary Metabolites H8502 Sigma-Aldrich C03758 681 VYFYYTLLBUKUHU-UHFFFAOYSA-N Dopamine 51-61-6 C8H11NO2 153.078315 154.086255 125.2362502 0.092697394 176.068085 N/A N/A 152.070375 135.3570282 0.260848075 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 134.1044 N/A N/A 90.154915 N/A N/A Xenobiotics 126268 Sigma-Aldrich C03030 90301 ZXYAAVBXHKCJJB-UHFFFAOYSA-N 2,4-Dihydroxypyrimidine-5-carboxylic Acid 23945-44-0 C5H4N2O4 156.0171064 157.024383 N/A N/A 179.0045 143.9 0.41695622 155.0107 122.9333333 0.657503018 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 137.0432 N/A N/A 93.0937064 N/A N/A Primary Metabolites O2750 Sigma-Aldrich C00295 967 PXQPEWDEAKTCGB-UHFFFAOYSA-N Orotic Acid 65-86-1 C5H4N2O4 156.0171064 157.0253 138.85 0.174936375 179.007 181.8666667 0.075124272 155.0087 125.2 0.138342716 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 137.0432 N/A N/A 93.0937064 N/A N/A Primary Metabolites D7128 Sigma-Aldrich C00337 439216 UFIVEPVSAGBUSI-REOHCLBHSA-N (S)-Dihydroorotate 5988-19-2 C5H6N2O4 158.032096 159.040036 N/A N/A 181.021866 N/A N/A 157.024156 145.4442937 0.490410061 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 139.0582 N/A N/A 95.108696 N/A N/A Primary Metabolites 5670 Sigma-Aldrich C01551 204 POJWUDADGALRAB-UHFFFAOYSA-N Allantoin 97-59-6 C4H6N4O3 158.0439886 159.0512646 N/A N/A 181.0332066 145.6118563 0.45972346 157.0367126 128.3864261 0.156617071 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 139.0701 N/A N/A 95.1205886 N/A N/A Primary Metabolites D1415 Sigma-Aldrich 5312 WYEPBHZLDUPIOD-UHFFFAOYSA-N 4,6-Dioxoheptanoic Acid 51568-18-4 C7H10O4 158.057906 159.065182 N/A N/A 181.047124 139.4455544 0.330394787 157.05063 131.4360645 0.159229934 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 139.0840 N/A N/A 95.134506 N/A N/A Primary Metabolites A0637 Sigma-Aldrich C00956 469 OYIFNHCXNCRBQI-UHFFFAOYSA-N L-2-Aminoadipic Acid 542-32-5 C6H11NO4 161.0688046 162.0760806 136.3624035 0.348425826 184.0580226 142.2270928 0.285682273 160.0615286 132.1063147 0.62 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 142.0949 N/A N/A 98.1454046 N/A N/A Primary Metabolites 67073 Sigma-Aldrich C02242 11361 FZWGECJQACGGTI-UHFFFAOYSA-N 7-Methylguanine 578-76-7 C6H7N5O 165.0650572 166.0756 134.3333333 0.038441522 188.055 149.7166667 0.098316385 164.0578 136.6166667 0.055101085 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 146.0912 N/A N/A 102.1416572 N/A N/A Primary Metabolites 75406 Sigma-Aldrich C01685 5460677 QXKAIJAYHKCRRA-BXXZVTAOSA-N L-Ribonic Acid 710941-59-6 C5H10O6 166.047736 167.0550126 N/A N/A 189.0378 143.4666667 0.106472484 165.0395 128.3666667 0.089953301 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 147.0738 N/A N/A 103.124336 N/A N/A Primary Metabolites P63204 Sigma-Aldrich C03722 1066 GJAWHXHKYYXBSV-UHFFFAOYSA-N Quinolinic Acid 89-00-9 C7H5NO4 167.021857 168.029133 138.9763793 0.371227497 190.011075 N/A N/A 166.014581 130.0285391 0.194583362 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 148.0480 N/A N/A 104.098457 N/A N/A Primary Metabolites U2625 Sigma-Aldrich C00366 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N Uric Acid 69-93-2 C5H4N4O3 168.0283394 169.036164 131.0004019 0.13 191.0181094 143.4972169 0.68 167.0205148 127.0794382 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 149.0544 N/A N/A 105.1049394 N/A N/A Primary Metabolites P8877 Sigma-Aldrich C00661 729 OSJPPGNTCRNQQC-UWTATZPHSA-N D-Glyceraldehyde 3- Phosphate 591-57-1 C3H7O6P 169.9973612 171.0053012 135.8597158 0.085448979 192.9865792 150.3706327 0.154406134 168.9894212 127.8167134 0.120151434 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 151.0235 N/A N/A 107.0739612 N/A N/A Primary Metabolites D7137 Sigma-Aldrich C00111 668 GNGACRATGGDKBX-UHFFFAOYSA-N Dihydroxyacetone Phosphate 57-04-5 C3H7O6P 169.9980252 171.0053012 N/A N/A 192.9872432 144.0702808 0.069783671 168.9907492 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 151.0241 N/A N/A 107.0746252 N/A N/A Primary Metabolites D9753 Sigma-Aldrich C05576 91528 MTVWFVDWRVYDOR-UHFFFAOYSA-N 3,4-Dihydroxyphenyl Glycol 3343-19-9 C8H10O4 170.057906 171.0651826 N/A N/A 193.047676 N/A N/A 169.0512 176.4 0.098188821 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 151.0840 N/A N/A 107.134506 N/A N/A Primary Metabolites G7886 Sigma-Aldrich C00093 439162 AWUCVROLDVIAJX-GSVOUGTGSA-N sn-Glycerol 3-phosphate 17989-41-2 C3H10O6P 172.0136744 173.0209504 179.493004 0.085559666 195.0028924 142.1600677 0 171.0063984 130.7993268 0.076863951 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 153.0398 N/A N/A 109.0902744 N/A N/A Primary Metabolites A3412 Sigma-Aldrich C00417 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N Cis-Aconitic Acid 4271-99-2 C6H6O6 174.0164376 175.0237136 152.2138208 0.630078733 197.0062076 146.7847941 0.474534468 173.008613 132.3777661 0.42 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 155.0425 N/A N/A 111.0930376 N/A N/A Primary Metabolites 122750 Sigma-Aldrich C02341 444212 GTZCVFVGUGFEME-HNQUOIGGSA-N Trans-Aconitic Acid 4023-65-8 C6H6O6 174.0164376 175.0237136 153.018121 0.54 197.0062076 149.1306363 0.41 173.008613 131.8750784 0.16 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 155.0425 N/A N/A 111.0930376 N/A N/A Primary Metabolites I2886 Sigma-Aldrich C00954 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N Indoleacetic Acid 87-51-4 C10H9NO2 175.0633254 176.0706014 138.105054 0.042029867 198.0525434 N/A N/A 174.0560494 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 156.0894 N/A N/A 112.1399254 N/A N/A Primary Metabolites 8.41864 Sigma-Aldrich C02670 92283 UYUXSRADSPPKRZ-SKNVOMKLSA-N D-Glucuronolactone 32449-92-6 C6H8O6 176.03143 177.03937 N/A N/A 199.0212 147.9242195 0.616704014 175.02349 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 157.0575 N/A N/A 113.10803 N/A N/A Primary Metabolites A5960 Sigma-Aldrich C00072 54670067 CIWBSHSKHKDKBQ-JLAZNSOCSA-N L-Ascorbic Acid 50-81-7 C6H8O6 176.0320868 177.0393628 N/A N/A 199.0213048 146.1145439 0.653971442 175.0248108 130.6652768 0.088845899 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 157.0582 N/A N/A 113.1086868 N/A N/A Primary Metabolites 433314 Sigma-Aldrich C00013 1023 XPPKVPWEQAFLFU-UHFFFAOYSA-N Pyrophosphoric Acid 2466-09-3 H4P2O7 177.9432294 178.9505054 N/A N/A 200.9324474 145.5783438 0.483425414 176.9359534 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 158.9693 N/A N/A 115.0198294 N/A N/A Primary Metabolites H9380 Sigma-Aldrich C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N Hippuric Acid 495-69-2 C9H9NO3 179.0582404 180.0655164 146.8183066 0.337791568 202.0474584 154.0570088 0.481038599 178.0509644 148.2258321 0.282387429 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 160.0843 N/A N/A 116.1348404 N/A N/A Primary Metabolites 114286 Sigma-Aldrich C01179 979 KKADPXVIOXHVKN-UHFFFAOYSA-N 4-Hydroxyphenylpyruvic Acid 156-39-8 C9H8O4 180.0422568 181.0495328 N/A N/A 203.0314748 N/A N/A 179.0349808 145.7459063 0.039826415 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0684 N/A N/A 117.1188568 N/A N/A Primary Metabolites PHR1351 Sigma-Aldrich C00137 892 CDAISMWEOUEBRE-UHFFFAOYSA-N Inositol 643-12-9 C6H12O6 180.0627212 181.0706612 N/A N/A 203.0519392 151.9457207 0.267409697 179.0547812 144.2713559 1.012253592 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0888 N/A N/A 117.1393212 N/A N/A Primary Metabolites 197971 Sigma-Aldrich C05582 1738 QRMZSPFSDQBLIX-UHFFFAOYSA-N Homovanillic Acid 60563-13-5 C9H10O4 182.057906 183.065182 N/A N/A 205.047124 149.5663325 0.310472921 181.05063 140.7525423 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 163.0840 N/A N/A 119.134506 N/A N/A Primary Metabolites P0378 Sigma-Aldrich C00588 1014 YHHSONZFOIEMCP-UHFFFAOYSA-O Phosphocholine 107-73-3 C5H15NO4P 183.065376 184.073316 138.5407167 0.362844702 206.055146 N/A N/A 182.057436 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 164.0915 N/A N/A 120.141976 N/A N/A Primary Metabolites E4250 Sigma-Aldrich C00788 5816 UCTWMZQNUQWSLP-VIFPVBQESA-N Epinephrine 51-43-4 C9H13NO3 183.0895388 184.0968154 N/A N/A 206.0793088 N/A N/A 182.0831 144.8333333 0.105467795 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 164.1156 N/A N/A 120.1661388 N/A N/A Primary Metabolites H946340 Toronto Research Chemicals C05594 10805 FBWPWWWZWKPJFL-UHFFFAOYSA-N rac 4-hydroxy 3-methoxyphenylethylene glycol 534-82-7 C9H12O4 184.073552 185.080828 N/A N/A 207.06277 159.0503728 0.063211125 183.066276 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 165.0997 N/A N/A 121.150152 N/A N/A Primary Metabolites 79470 Sigma-Aldrich C00631 439278 GXIURPTVHJPJLF-UHFFFAOYSA-N 2-Phosphoglyceric Acid 2553-59-5 C3H7O7P 185.9922762 187.0002162 N/A N/A 208.9814942 N/A N/A 184.9843362 127.6491509 0.120309155 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 167.0184 N/A N/A 123.0688762 N/A N/A Primary Metabolites P8877 Sigma-Aldrich C00197 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N 3-Phosphoglyceric Acid 3443-58-1 C3H7O7P 185.9922762 187.0002162 N/A N/A 208.9814942 N/A N/A 184.9843362 125.6048878 0.122267228 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 167.0184 N/A N/A 123.0688762 N/A N/A Primary Metabolites K3375 Sigma-Aldrich C01717 3845 HCZHHEIFKROPDY-UHFFFAOYSA-N Kynurenic Acid 492-27-3 C10H7NO3 189.0425912 190.0498672 140.9871299 0.108927399 212.0318092 154.1240338 0.17 188.0353152 137.3007538 0.498427578 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 170.0687 N/A N/A 126.1191912 N/A N/A Primary Metabolites I1252 Sigma-Aldrich C00311 1198 ODBLHEXUDAPZAU-UHFFFAOYSA-N Isocitric Acid 320-77-4 C6H8O7 192.0263378 193.0342778 N/A N/A 215.0155558 146.7847941 0.118633617 191.0183978 130.0285391 0.590538105 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.0524 N/A N/A 129.1029378 N/A N/A Primary Metabolites 251275 Sigma-Aldrich C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-K Citric Acid 77-92-9 C6H8O7 192.0263378 193.0342778 148.8960823 0.375946277 215.0155558 146.1145439 0.754792783 191.0183978 129.4923389 0.205415474 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.0524 N/A N/A 129.1029378 N/A N/A Primary Metabolites 46944-U Sigma-Aldrich C00296 6508 AAWZDTNXLSGCEK-RKGSPJAZSA-N Quinic Acid 77-95-2 C7H12O6 192.0633852 193.0706612 146.3491315 0.28600861 215.0526032 153.7218837 0.196206671 191.0561092 138.4736916 0.041917977 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.0895 N/A N/A 129.1399852 N/A N/A Primary Metabolites 328006 Sigma-Aldrich 91637 YOEBAVRJHRCKRE-UHFFFAOYSA-N 2-Methylhippuric Acid 42013-20-7 C10H11NO3 193.0738896 194.0811656 N/A N/A 216.0631076 156.6039596 0.148260287 192.0666136 153.6515074 0.26 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 174.1000 N/A N/A 130.1504896 N/A N/A Primary Metabolites K6250 Sigma-Aldrich C06473 3035456 VBUYCZFBVCCYFD-JJYYJPOSSA-N 2-Keto-D-gluconic Acid 669-90-9 C6H10O7 194.042651 195.0499276 N/A N/A 217.032421 N/A N/A 193.0349 133.4333333 0.228957067 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 175.0688 N/A N/A 131.119251 N/A N/A Primary Metabolites sc-209185 Santa Cruz Biotechnology C07588 10253 ONJSZLXSECQROL-UHFFFAOYSA-N 2-Hydroxy Hippuric Acid 487-54-7 C9H9NO4 195.0531554 196.060432 N/A N/A 218.0435 154.8666667 0.066689339 194.0451 138.0166667 0.106650898 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 176.0793 N/A N/A 132.1297554 N/A N/A Microbial G4500 Sigma-Aldrich C00257 10690 RGHNJXZEOKUKBD-SQOUGZDYSA-N Gluconic Acid 526-95-4 C6H12O7 196.057636 197.065576 141.8919677 0.178314465 219.047406 149.7674075 0.310056085 195.049696 135.1559531 0.154847458 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 177.0837 N/A N/A 133.134236 N/A N/A Primary Metabolites C9294 Sigma-Aldrich 2761491 CVZZNRXMDCOHBG-QMMMGPOBSA-N 2-Chloro-L-Phenylalanine 103616-89-3 C9H10ClNO2 199.040003 200.047279 148.8625698 0.23718266 222.029221 N/A N/A 198.032727 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 180.0661 N/A N/A 136.116603 N/A N/A Primary Metabolites P7127 Sigma-Aldrich C00074 1005 DTBNBXWJWCWCIK-UHFFFAOYSA-N Phosphoenol Pyruvic Acid 138-08-9 C3H5O6P 205.9382594 206.9455354 N/A N/A 228.9274774 N/A N/A 166.9745514 164.2783244 0.841354167 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 186.9644 N/A N/A 143.0148594 N/A N/A Primary Metabolites K8625 Sigma-Aldrich C01718 846 YGPSJZOEDVAXAB-UHFFFAOYSA-N Kynurenine 343-65-7 C10H12N2O3 208.084126 209.092066 151.0743954 0.101654297 231.073896 N/A N/A 207.076186 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 189.1102 N/A N/A 145.160726 N/A N/A Primary Metabolites S4140 Sigma-Aldrich C00818 33037 DSLZVSRJTYRBFB-LLEIAEIESA-N D-Saccharic Acid 87-73-0 C6H10O8 210.037566 211.0448426 N/A N/A 233.027336 N/A N/A 209.0303 135.7 0.255276464 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 191.0637 N/A N/A 147.114166 N/A N/A Primary Metabolites A8625 Sigma-Aldrich C00140 439174 OVRNDRQMDRJTHS-RTRLPJTCSA-N N-Acetyl-D-glucosamine 7512-17-6 C8H15NO6 221.089276 222.097216 N/A N/A 244.079046 160.3573607 0.062695925 220.081336 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 202.1154 N/A N/A 158.165876 N/A N/A Primary Metabolites H1771 Sigma-Aldrich C02794 89 VCKPUUFAIGNJHC-UHFFFAOYSA-N 3-Hydroxy-DL-kynurenine 2147-61-7 C10H12N2O4 224.0797032 225.0845 157.6666667 0.096883207 247.0677 160.8333333 0.374780131 223.0718786 151.3666667 0.561874073 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 205.1058 N/A N/A 161.1563032 N/A N/A Primary Metabolites 79849 Sigma-Aldrich C01107 476 OKZYCXHTTZZYSK-ZCFIWIBFSA-N Mevalonic Acid 5-Phosphate 1189-94-2 C6H13O7P 228.0398878 229.0471638 N/A N/A 251.0291058 152.2808458 0.64799436 227.0326118 140.0152671 0.271848174 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 209.0660 N/A N/A 165.1164878 N/A N/A Xenobiotic C4706 Sigma-Aldrich 119411 PZBFGYYEXUXCOF-UHFFFAOYSA-N Tris (2-carboxyethyl) Phosphine 5961-85-3 C9H15O6P 251.0684466 252.0757226 N/A N/A 274.0576646 N/A N/A 249.0527974 149.6333575 0.21598322 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 232.0945 N/A N/A 188.1450466 N/A N/A Primary Metabolites 79156 Sigma-Aldrich C04442 3080745 OVPRPPOVAXRCED-WVZVXSGGSA-N 3-Deoxy-2-Keto-6 Phosphogluconic Acid 27244-54-8 C6H10O9P 258.0139532 259.0218932 N/A N/A 281.0037232 N/A N/A 257.0060132 144.1333333 0.223026151 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 239.0401 N/A N/A 195.0905532 N/A N/A Primary Metabolites 91351 Sigma-Aldrich C21016 7018721 JCMUOFQHZLPHQP-BQBZGAKWSA-N Ophthalmic Acid 495-27-2 C11H19N3O6 289.1273794 290.1329 167.2333333 0.580777448 312.1147 165.7 0.418117274 288.1207 163.7 0.12217471 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 270.1535 N/A N/A 226.2039794 N/A N/A Primary Metabolites A5707 Sigma-Aldrich C03406 16950 KDZOASGQNOPSCU-WDSKDSINSA-N Argininosuccinic Acid 2387-71-5 C10H18N4O6 290.12196 291.1299 167.3949878 0.06006006 313.111178 172.2207893 0.404448525 289.11402 169.0706133 0.293332975 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 271.1481 N/A N/A 227.19856 N/A N/A Primary Metabolites sc-207960 Santa Cruz Biotechnology C13061 65280 GXPIUNZCALHVBA-UHFFFAOYSA-N N-Acetyl Sulfamethoxazole 21312-10-7 C12H13N3O4S 295.0626738 296.0699498 171.4500015 0.033855567 318.0518918 178.5211412 0.657566356 294.0553978 172.0532267 0.033736868 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 276.0888 N/A N/A 232.1392738 N/A N/A Primary Metabolites G4251 Sigma-Aldrich C00051 124886 RWSXRVCMGQZWBV-WDSKDSINSA-N Glutathione 70-18-8 C10H17N3O6S 307.0838022 308.0910782 N/A N/A 330.0730202 168.2328006 0.091286368 306.0765262 164.2448119 0.127422934 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 288.1099 N/A N/A 244.1604022 N/A N/A Primary Metabolites 94259 Sigma-Aldrich 516 SIGQQUBJQXSAMW-LURJTMIESA-N Mevalonic Acid 5-Pyrophosphate 1492-08-6 C6H14O10P2 308.0062 309.014045 N/A N/A 330.9959904 N/A N/A 306.9983958 153.2191961 0.11 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 289.0323 N/A N/A 245.0828 N/A N/A Secondary Metabolites D5632 Sigma-Aldrich 67532 COESHZUDRKCEPA-ZETCQYMHSA-N 3,5-Dibromo-1-tyrosine 300-38-9 C9H9Br2NO3 336.8949124 337.9021884 168.8667 0.22 359.8841304 162.7333 0.18 335.8876364 155.6 0.06 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 317.9210 N/A N/A 273.9715124 N/A N/A Primary Metabolites P1319 Sigma-Aldrich 638678 XNSAINXGIQZQOO-SRVKXCTJSA-N Thyrotropin-releasing hormone 24305-27-9 C16H22N6O4 362.169586 363.177526 181.0010669 0.064138152 385.159356 184.1177304 0.031526225 361.161646 187.0668312 0.135253215 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 343.1957 N/A N/A 299.246186 N/A N/A Primary Metabolites C0256 Sigma-Aldrich C00307 13804 RZZPDXZPRHQOCG-OJAKKHQRSA-N Cytidine 5'-diphosphocholine 987-78-0 C14H26N4O11P2 488.1072112 489.1151512 198.8632348 0.133758914 511.0969812 208.9840128 0.22734841 487.0992712 208.4143002 0.221060091 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 469.1333 N/A N/A 425.1838112 N/A N/A Primary Metabolites 30891 Sigma-Aldrich C00500 5280353 RCNSAJSGRJSBKK-NSQVQWHSSA-N Biliverdin 114-25-0 C33H34N4O6 582.2478224 583.2532 246.5 0.140531506 605.2356 248.8333333 0.373405489 581.2389 249.7 0.174565436 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 563.2739 N/A N/A 519.3244224 N/A N/A Primary Metabolites M3013 Sigma-Aldrich C03069 9549326 BXIPALATIYNHJN-ZMHDXICWSA-N 3-Methylcrotonyl-CoA 793193-48-3 C26H42N7O17P3S 849.156416 850.1648918 180.0333333 0.0848468 872.1468372 N/A N/A 848.1492426 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 830.1825 N/A N/A 786.233016 N/A N/A Primary Metabolites M4263 Sigma-Aldrich C00083 644066 LTYOQGRJFJAKNA-DVVLENMVSA-N Malonyl-CoA 524-14-1 C24H38N7O19P3S 853.1155988 854.1228748 N/A N/A 876.1048168 N/A N/A 852.1083228 253.0529636 0.068814096 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 834.1417 N/A N/A 790.1921988 N/A N/A Primary Metabolites O3251 Sigma-Aldrich C00746 439302 XNOPRXBHLZRZKH-DSZYJQQASA-N Oxytocin 50-56-6 C43H66N12O12S2 1006.436436 1007.443712 N/A N/A 1029.425654 N/A N/A 1005.42916 298.9651024 0.913144798 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 987.4625 N/A N/A 943.513036 N/A N/A Primary Metabolites M9005 Sigma-Aldrich C01152 64969 JDHILDINMRGULE-LURJTMIESA-N 3-Methyl-L-histidine 368-16-1 C7H11N3O2 169.0851 170.0932 136.57 0.24 192.0749 N/A N/A 168.0765 141.53 0.2 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 150.1112 N/A N/A 106.1617 N/A N/A Primary Metabolites 14927 Sigma-Aldrich C00780 5202 QZAYGJVTTNCVMB-UHFFFAOYSA-N Serotonin 50-67-9 C10H12N2O 176.0949582 177.1027828 151.9 0.197498 199.0847282 150.8 0.066312997 175.0871336 147.57 0.1 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 157.1211 N/A N/A 113.1715582 N/A N/A Xenobiotic Drug R3501 Sigma-Aldrich D00211 5381226 FZYOVNIOYYPUPY-ZTWDQPHTSA-N Rifampicin 13292-46-1 C43H58N4O12 822.4051 823.4129246 287.13 0.13 845.39487 285.07 0.238781313 821.3972754 288.84 0.19 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 803.4312 N/A N/A 759.4817 N/A N/A Primary Metabolites 850993 Sigma-Aldrich C03665 6119 FUOOLUPWFVMBKG-UHFFFAOYSA-N 2-Amino-2-Methylpropanoate 62-57-7 C4H9NO2 103.06333 104.0711546 N/A N/A 126.0531 N/A N/A 102.0555054 129.44 0.25 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 84.0894 N/A N/A 40.13993 N/A N/A Secondary Metabolites Alkaloids C7017 Sigma-Aldrich C00114 305 OEYIOHPDSNJKLS-UHFFFAOYSA-N Choline* 62-49-7 C5H14NO+ 104.1075334 105.115358 N/A N/A 127.0967514 N/A N/A 103.1002574 N/A N/A N/A N/A N/A N/A N/A N/A 104.1075 119.0 0.1 N/A N/A N/A N/A N/A N/A 85.1336 N/A N/A 41.1841334 N/A N/A Secondary Metabolites Alkaloids H9003 Sigma-Aldrich C00530 785 QIGBRXMKCJKVMJ-UHFFFAOYSA-N Hydroquinone 123-31-9 C6H6O2 110.0367776 111.0440536 128.7885762 0.078064012 133.0259956 N/A N/A 109.0295016 119.0699483 0.271422763 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 91.0629 N/A N/A 47.1133776 N/A N/A Secondary Metabolites Alkaloids 268674 Sigma-Aldrich C03557 339 QQVDJLLNRSOCEL-UHFFFAOYSA-N 2-Aminoethylphosphonate 2041-14-7 C2H8NO3P 125.023516 126.031456 132.2068522 0.152091255 148.013286 N/A N/A 124.015576 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 106.0496 N/A N/A 62.100116 N/A N/A Secondary Metabolites Alkaloids I1006 Sigma-Aldrich C03375 5942 OTBHHUPVCYLGQO-UHFFFAOYSA-N Bis(3-aminopropyl)amine 56-18-8 C6H17N3 131.14159 132.14953 128.5204761 0.251464166 154.13136 N/A N/A 130.13365 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 112.1677 N/A N/A 68.21819 N/A N/A Secondary Metabolites Alkaloids T5509 Sigma-Aldrich C01004 5570 WWNNZCOKKKDOPX-UHFFFAOYSA-N Trigonelline 535-83-1 C7H7NO2 137.0476762 138.0537 126.3666667 0.199151528 160.0353 139.8666667 0.270681999 136.0403996 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 118.0738 N/A N/A 74.1242762 N/A N/A Secondary Metabolites Alkaloids 284599 Sigma-Aldrich C06180 2181 MTXSIJUGVMTTMU-UHFFFAOYSA-N Anabasine 40774-73-0 C10H14N2 162.1156924 163.1229684 140.1828296 0.251868366 185.1049104 N/A N/A 161.1084164 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 143.1418 N/A N/A 99.1922924 N/A N/A Secondary Metabolites Alkaloids L3307 Sigma-Aldrich C03212 10250 UYEUUXMDVNYCAM-UHFFFAOYSA-N 2,4-Dihydroxypteridine (Lumazine) 487-21-8 C6H4N4O2 164.0334244 165.0401 138.9 0.143988481 187.0224 147.2666667 0.207450235 163.0269 128.5539887 0.196815288 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 145.0595 N/A N/A 101.1100244 N/A N/A Secondary Metabolites Alkaloids T4500 Sigma-Aldrich C07480 5429 YAPQBXQYLJRXSA-UHFFFAOYSA-N Theobromine 83-67-0 C7H8N4O2 180.0647228 181.0704 134.3666667 0.113683346 203.0544928 N/A N/A 179.0576 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0908 N/A N/A 117.1413228 N/A N/A Secondary Metabolites Alkaloids P9630 Sigma-Aldrich C00847 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N 4-Pyridoxate 82-82-6 C8H9NO4 183.0525 184.06044 137.2672413 0.235440692 206.04227 151.7781581 0.166699811 182.04456 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 164.0786 N/A N/A 120.1291 N/A N/A Secondary Metabolites Alkaloids P56607 Sigma-Aldrich C00481 1048 WTKZEGDFNFYCGP-UHFFFAOYSA-N Pyrazole 288-13-1 C3H4N2 67.029 68.0362 125.47 0.33 90.0187 N/A N/A 66.0217 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 48.0551 N/A N/A 4.1056 N/A N/A Secondary Metabolites Phenolics 79058 Sigma-Aldrich C06044 10393 YCCILVSKPBXVIP-UHFFFAOYSA-N Tyrosol 501-94-0 C8H10O2 138.068076 139.075352 N/A N/A 161.057294 N/A N/A 137.0608 138.7082792 0.083694168 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 119.0942 N/A N/A 75.144676 N/A N/A Secondary Metabolites Phenolics X3375 Sigma-Aldrich C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N Xylitol 87-99-0 C5H12O5 152.0684702 153.0757462 N/A N/A 175.0576882 140.7860548 0.337477907 151.0611942 127.917251 0.446914386 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.0946 N/A N/A 89.1450702 N/A N/A Secondary Metabolites Phenolics H47003 Sigma-Aldrich C03840 3806 KQPYUDDGWXQXHS-UHFFFAOYSA-N Juglone 481-39-0 C10H6O3 174.0316926 175.0389686 N/A N/A 197.0209106 N/A N/A 173.0244166 131.2014769 0.1327242 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 155.0578 N/A N/A 111.1082926 N/A N/A Secondary Metabolites Phenolics 9237 Sigma-Aldrich C10480 4276 BNWJOHGLIBDBOB-UHFFFAOYSA-N Myristicin 607-91-0 C11H12O3 192.0786402 193.0859162 141.6908926 0.081932394 215.0678582 N/A N/A 191.0713642 144.740531 0.106102702 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.1047 N/A N/A 129.1552402 N/A N/A Secondary Metabolites Phenolics M0285 Sigma-Aldrich C03619 94214 HOVAGTYPODGVJG-VOQCIKJUSA-N Methyl beta-D-galactoside 1824-94-8 C7H14O6 194.0790344 195.086311 N/A N/A 217.0671 149.9666667 0.203715301 193.0717578 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 175.1051 N/A N/A 131.1556344 N/A N/A Secondary Metabolites Phenolics 47752 Sigma-Aldrich C00858 5280378 HKQYGTCOTHHOMP-UHFFFAOYSA-N Formononetin 485-72-3 C16H12O4 268.0735552 269.0808312 N/A N/A 291.0627732 176.141753 0.302026405 267.0662792 169.0371008 0.495241713 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 249.0997 N/A N/A 205.1501552 N/A N/A Secondary Metabolites Phenolics E7881 Sigma-Aldrich C10343 3220 RHMXXJGYXNZAPX-UHFFFAOYSA-N Emodin 518-82-1 C15H10O5 270.052821 271.060097 161.295711 0.544581027 293.042039 N/A N/A 269.045545 156.9055722 0.133383127 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 251.0789 N/A N/A 207.129421 N/A N/A Secondary Metabolites Phenolics W530098 Sigma-Aldrich C00509 932 FTVWIRXFELQLPI-UHFFFAOYSA-N Naringenin 480-41-1 C15H12O5 272.0684702 273.0757462 167.9647005 0.034558077 295.0576882 N/A N/A 271.0611942 167.3279628 0.434659211 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 253.0946 N/A N/A 209.1450702 N/A N/A Secondary Metabolites Phenolics 17 Sigma-Aldrich C01470 5280442 DANYIYRPLHHOCZ-UHFFFAOYSA-N Acacetin 480-44-4 C16H12O5 284.0684702 285.0757462 167.0598627 0.52579107 307.0576882 N/A N/A 283.0611942 172.924552 0.406976744 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 265.0946 N/A N/A 221.1450702 N/A N/A Secondary Metabolites Phenolics D2016 Sigma-Aldrich C00814 5280373 WUADCCWRTIWANL-UHFFFAOYSA-N Biochanin A 491-80-5 C16H12O5 284.0684702 285.0757462 N/A N/A 307.0576882 N/A N/A 283.0611942 170.4111137 0.1179941 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 265.0946 N/A N/A 221.1450702 N/A N/A Secondary Metabolites Phenolics K0133 Sigma-Aldrich C05903 5280863 IYRMWMYZSQPJKC-UHFFFAOYSA-N Kaempferol 520-18-3 C15H10O6 286.047736 287.055012 165.9874624 0.060569352 309.036954 187.2008813 0.352171779 285.04046 165.9204374 0.403453532 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 267.0738 N/A N/A 223.124336 N/A N/A Secondary Metabolites Phenolics 79457 Sigma-Aldrich C05905 128861 COAWNPJQKJEHPG-UHFFFAOYSA-N Cyanidin* 528-58-5 C15H11O6+ 287.0555606 288.0633852 N/A N/A 311.0526032 N/A N/A 287.0561092 N/A N/A N/A N/A N/A N/A N/A N/A 287.0556 168.33 0.25 N/A N/A N/A N/A N/A N/A 268.0817 N/A N/A 224.1321606 N/A N/A Secondary Metabolites Phenolics 89061 Sigma-Aldrich C05631 440735 SBHXYTNGIZCORC-ZDUSSCGKSA-N Eriodictyol 552-58-9 C15H12O6 288.0633852 289.0706612 170.4781388 0.068097142 311.0526032 182.1740048 0.055187638 287.0561092 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 269.0895 N/A N/A 225.1399852 N/A N/A Secondary Metabolites Phenolics 43412 Sigma-Aldrich C06562 9064 PFTAWBLQPZVEMU-DZGCQCFKSA-N Catechin 7295-85-4 C15H14O6 290.0790344 291.0863104 165.1831622 0.105420013 313.0682524 184.4193429 0.137194883 289.0717584 159.9552106 0.062853551 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 271.1051 N/A N/A 227.1556344 N/A N/A Secondary Metabolites Phenolics H4125 Sigma-Aldrich C01709 72281 AIONOLUJZLIMTK-AWEZNQCLSA-N Hesperetin 520-33-2 C16H14O6 302.0790344 303.0863104 176.5439031 0.248228869 325.0682524 184.4528555 0.166518012 301.0717584 178.4876287 0.065041337 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 283.1051 N/A N/A 239.1556344 N/A N/A Secondary Metabolites Phenolics 43725 Sigma-Aldrich C05908 128853 JKHRCGUTYDNCLE-UHFFFAOYSA-O Delphinidin* 13270-61-6 C15H11O7+ 303.0504756 304.0583002 N/A N/A 326.0396936 N/A N/A 302.0431996 N/A N/A N/A N/A N/A N/A N/A N/A 303.0505 171.35 0.03 N/A N/A N/A N/A N/A N/A 284.0766 N/A N/A 240.1270756 N/A N/A Secondary Metabolites Phenolics 17794 Sigma-Aldrich C10084 5281654 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Isorhamnetin 480-19-3 C16H12O7 316.0583002 317.0655762 172.9580645 0.320145546 339.0475182 195.9141339 0.180219873 315.0510242 174.6001775 0.166223686 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 297.0844 N/A N/A 253.1349002 N/A N/A Secondary Metabolites Phenolics M6760 Sigma-Aldrich C10107 5281672 IKMDFBPHZNJCSN-UHFFFAOYSA-N Myricetin 529-44-2 C15H10O8 318.037566 319.044842 174.3991024 0.462383144 341.026784 193.9033833 0.079201101 317.03029 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 299.0637 N/A N/A 255.114166 N/A N/A Secondary Metabolites Phenolics 68120 Sigma-Aldrich C08716 159287 KZMACGJDUUWFCH-UHFFFAOYSA-O Malvidin* 10463-84-0 C17H15O7+ 331.081774 332.0895986 N/A N/A 354.070992 N/A N/A 330.074498 N/A N/A N/A N/A N/A N/A N/A N/A 331.0818 178.55 0.1 N/A N/A N/A N/A N/A N/A 312.1079 N/A N/A 268.158374 N/A N/A Secondary Metabolites Phenolics C19807 5379265 CPCPHNWWTJLXKQ-UHFFFAOYSA-N 5-7-Dihydroxy-3-4-5-Trimethoxyflavone 18103-42-9 C18H16O7 344.0895986 345.0968746 185.5922808 0.108342362 367.0788166 209.9893881 0.120488899 343.0823226 191.6580451 0.545986886 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 325.1157 N/A N/A 281.1661986 N/A N/A Secondary Metabolites Phenolics T8951 Sigma-Aldrich C10190 68077 ULSUXBXHSYSGDT-UHFFFAOYSA-N Tangeritin 481-53-8 C20H20O7 372.120897 373.128173 187.904644 0 395.110115 208.1462001 0.111547307 371.113621 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 353.1470 N/A N/A 309.197497 N/A N/A Secondary Metabolites Phenolics R8875 Sigma-Aldrich C07593 6758 JUVIOZPCNVVQFO-HBGVWJBISA-N Rotenone 83-79-4 C23H22O6 394.1416312 395.1489072 199.6340225 0.327668647 417.1308492 213.1730766 0.232646574 393.1343552 202.5160984 0.028662102 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 375.1677 N/A N/A 331.2182312 N/A N/A Secondary Metabolites Phenolics A2862 Sigma-Aldrich C17449 119258 ZROGCCBNZBKLEL-MPRHSVQHSA-N Astilbin 29838-67-3 C21H22O11 450.1162062 451.1234822 205.8673494 0.317747376 473.1054242 212.6368764 0.094562648 449.1089302 198.3270346 0.337529306 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 431.1423 N/A N/A 387.1928062 N/A N/A Secondary Metabolites Phenolics 40584 Sigma-Aldrich C10018 5281600 YUSWMAULDXZHPY-UHFFFAOYSA-N Amentoflavone 1617-53-4 C30H18O10 538.0899928 539.0972688 230.1639192 0.133447166 561.0792108 N/A N/A 537.0827168 217.2280903 0.09634369 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 519.1161 N/A N/A 475.1665928 N/A N/A Secondary Metabolites Phenolics N1376 Sigma-Aldrich C09789 442428 DFPMSGMNTNDNHN-ZPHOTFPESA-N Naringin 10236-47-2 C27H32O14 580.179172 581.186448 240.6198223 0.127648348 603.16839 234.0178579 0.13810183 579.171896 217.3286278 0.026708571 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 561.2053 N/A N/A 517.255772 N/A N/A Secondary Metabolites Phenolics R5143 Sigma-Aldrich C05625 5280805 IKGXIBQEEMLURG-NVPNHPEKSA-N Rutin 153-18-4 C27H30O16 610.153378 611.160654 236.196171 0.049150136 633.142596 251.6119257 0.115347017 609.146102 235.4924083 0.088871467 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 591.1795 N/A N/A 547.229978 N/A N/A Secondary Metabolites Phenolics W228613 Sigma-Aldrich C00903 637511 KJPRLNWUNMBNBZ-QPJJXVBHSA-N Cinnamaldehyde 104-55-2 C9H8O 132.0575118 133.0647878 134.2511154 0.043236416 155.0467298 N/A N/A 131.0502358 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 113.0836 N/A N/A 69.1341118 N/A N/A Secondary Metabolites Phenolics H24003 Sigma-Aldrich C09315 5281426 ORHBXUUXSCNDEV-UHFFFAOYSA-N Umbelliferone 93-35-6 C9H6O3 162.0316926 163.0389686 N/A N/A 185.0209106 154.4591589 0.075159506 161.0244166 130.5647393 0.117622579 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 143.0578 N/A N/A 99.1082926 N/A N/A Secondary Metabolites Phenolics D7802 Sigma-Aldrich C10208 5281708 ZQSIJRDFPHDXIC-UHFFFAOYSA-N Daidzein 486-66-8 C15H10O4 254.057906 255.065182 157.2333333 0.03671933 277.047124 173.1333333 0.066694294 253.05063 162.3333333 0.25646809 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 235.0840 N/A N/A 191.134506 N/A N/A Secondary Metabolites Phenolics I3766 Sigma-Aldrich C08650 638278 DXDRHHKMWQZJHT-FPYGCLRLSA-N Isoliquiritigenin 961-29-5 C15H12O4 256.0735552 257.0808312 165.0491121 0.186094444 279.0627732 187.3684438 0.591046741 255.0662792 164.2448119 0.429938941 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 237.0997 N/A N/A 193.1501552 N/A N/A Secondary Metabolites Phenolics G6649 Sigma-Aldrich C06563 5280961 TZBJGXHYKVUXJN-UHFFFAOYSA-N Genistein 446-72-0 C15H10O5 270.052821 271.060097 163.3 0.42865891 293.042039 177.6666667 0.30999459 269.045545 164.1333333 0.070351373 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 251.0789 N/A N/A 207.129421 N/A N/A Secondary Metabolites Phenolics 80614 Sigma-Aldrich C16419 73201 ORJDDOBAOGKRJV-AWEZNQCLSA-N Pinostrobin 75291-74-6 C16H14O4 270.0892044 271.0964804 164.2448119 0.548636183 293.0784224 N/A N/A 269.0819284 168.8025133 0.975027132 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 251.1153 N/A N/A 207.1658044 N/A N/A Secondary Metabolites Phenolics 82415 Sigma-Aldrich C10521 5281804 KQMVAGISDHMXJJ-UHFFFAOYSA-N Prunetin 552-59-0 C16H12O5 284.0684702 285.0757462 166.2555625 0.485031623 307.0576882 181.4367296 0.822513634 283.0611942 175.1698902 0.033136614 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 265.0946 N/A N/A 221.1450702 N/A N/A Secondary Metabolites Terpenoids A1049 Sigma-Aldrich C06082 5280896 JLIDBLDQVAYHNE-YKALOCIXSA-N Abscisic Acid 21293-29-8 C15H20O4 264.136152 265.143428 160.5584358 0.062617408 287.12537 176.1752655 0.200411903 263.128876 174.3991024 0.033283067 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 245.1623 N/A N/A 201.212752 N/A N/A Secondary Metabolites Terpenoids 36483 Sigma-Aldrich C01433 87691 AMBQHHVBBHTQBF-UOUCRYGSSA-N Loganin 18524-94-2 C17H26O10 390.1525896 391.1598656 N/A N/A 413.1418076 195.6460338 0.089005694 389.1453136 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 371.1787 N/A N/A 327.2291896 N/A N/A Secondary Metabolites Terpenoids 6279 Sigma-Aldrich C10077 5281647 AEDDIBAIWPIIBD-ZJKJAXBQSA-N Mangiferin 4773-96-0 C19H18O11 422.0849078 423.0921838 196.6178966 0.078107648 445.0741258 N/A N/A 421.0776318 195.8135964 0.118572706 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 403.1110 N/A N/A 359.1615078 N/A N/A Secondary Metabolites Terpenoids W247502 Sigma-Aldrich C10454 7127 ZYEMGPIYFIJGTP-UHFFFAOYSA-N Methyleugenol 93-15-2 C11H14O2 178.0993744 179.1066504 138.9428668 0.0723589 201.0885924 160.3573607 0.062695925 177.0920984 133.6814027 0.229760626 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 159.1255 N/A N/A 115.1759744 N/A N/A Secondary Metabolites Terpenoids 456055 Sigma-Aldrich C06076 6616 CRPUJAZIXJMDBK-UHFFFAOYSA-N Camphene 79-92-5 C10H16 136.1251936 137.1324696 130.6317643 0.567299753 159.1144116 133.0111525 0.07558579 135.1179176 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 117.1513 N/A N/A 73.2017936 N/A N/A Secondary Metabolites Terpenoids 89231 Sigma-Aldrich C09906 261491 USMNOWBWPHYOEA-MRTMQBJTSA-N Thujone 546-80-5 C10H16O 152.1201086 153.1273846 141.8249426 0.081854953 175.1093266 N/A N/A 151.1128326 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.1462 N/A N/A 89.1967086 N/A N/A Secondary Metabolites Terpenoids L2602 Sigma-Aldrich C03985 6549 CDOSHBSSFJOMGT-UHFFFAOYSA-N Linalool 78-70-6 C10H18O 154.1357578 155.1430338 N/A N/A 177.1249758 140.5514673 0.357653791 153.1284818 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 135.1619 N/A N/A 91.2123578 N/A N/A Secondary Metabolites Terpenoids 148075 Sigma-Aldrich C00809 2537 DSSYKIVIOFKYAU-UHFFFAOYSA-N Camphor 76-22-2 C10H16O 152.1201086 153.1273846 142.7968054 0.107546954 175.1093266 N/A N/A 151.1128326 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.1462 N/A N/A 89.1967086 N/A N/A Secondary Metabolites Terpenoids 50741 Sigma-Aldrich C01852 161276 CSKKDSFETGLMSB-NRZPKYKESA-N Secologanin 19351-63-4 C17H24O10 388.1369404 389.1442164 N/A N/A 411.1261584 191.9596577 0.109025803 387.1296644 191.5910201 0.298385904 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 369.1630 N/A N/A 325.2135404 N/A N/A Secondary Metabolites 95350 Sigma-Aldrich C00552 447315 FEWJPZIEWOKRBE-XIXRPRMCSA-N Meso-Tartaric Acid 147-73-9 C4H6O6 150.0164376 151.0237142 N/A N/A 173.0062076 N/A N/A 149.0102 120.8666667 0.252762035 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 131.0425 N/A N/A 87.0930376 N/A N/A Secondary Metabolites G0049000 Sigma-Aldrich C01697 11850 FBPFZTCFMRRESA-GUCUJZIJSA-N Galactitol 608-66-2 C6H14O6 182.07838 183.08632 N/A N/A 205.06815 145.9134689 0.143431282 181.07044 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 163.1045 N/A N/A 119.15498 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 45521 Sigma-Aldrich C01705 3496 XDDAORKBJWWYJS-UHFFFAOYSA-N Glyphosate 1071-83-6 C3H8NO5P 169.0140088 170.0212854 N/A N/A 192.0035 141.1666667 0.081796968 168.0065 129.0333333 0.118382219 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 150.0401 N/A N/A 106.0906088 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 45520 Sigma-Aldrich C05042 4794 IAJOBQBIJHVGMQ-UHFFFAOYSA-N Glufosinate 77182-82-2 C5H15N2O4P 181.0502768 182.0575528 140.1493171 0.436353123 204.0394948 142.6962679 0.73332527 180.0430008 135.4240532 0 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 162.0764 N/A N/A 118.1268768 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides T8904 Sigma-Aldrich C07131 5430 WJCNZQLZVWNLKY-UHFFFAOYSA-N Thiabendazole 148-79-8 C10H7N3S 201.0359508 202.0438908 N/A N/A 224.0257208 164.1666667 0.887613929 200.0280108 144.6 0.453488141 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 182.0621 N/A N/A 138.1125508 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 36165 Sigma-Aldrich C14332 30479 FOXFZRUHNHCZPX-UHFFFAOYSA-N Metribuzin 21087-64-9 C8H14N4OS 214.088712 215.096652 150.5 0.175797429 237.078482 171.2666667 0.321578662 213.080772 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 195.1148 N/A N/A 151.165312 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 49085 Sigma-Aldrich C06551 2256 MXWJVTOOROXGIU-UHFFFAOYSA-N Atrazine 1912-24-9 C8H14ClN5 215.0931034 216.1003794 150.7392703 0.038507132 238.0823214 N/A N/A 214.0858274 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 196.1192 N/A N/A 152.1697034 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 45430 Sigma-Aldrich C18597 3030 IWEDIXLBFLAXBO-UHFFFAOYSA-N Dicamba 1918-00-9 C8H6Cl2O3 219.9693986 220.9766746 N/A N/A 242.9586166 157.2071848 0.036922848 218.9621226 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 200.9955 N/A N/A 157.0459986 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides D2425 Sigma-Aldrich C18428 3120 XMTQQYYKAHVGBJ-UHFFFAOYSA-N Diuron 330-54-1 C9H10Cl2N2O 232.016351 233.023627 153.3197336 0.571658878 255.005569 162.7032364 0.397266767 231.009075 149.8679451 0.279293292 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 213.0425 N/A N/A 169.092951 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 45502 Sigma-Aldrich C18853 16562 RZILCCPWPBTYDO-UHFFFAOYSA-N Fluometuron 2164-17-2 C10H11F3N2O 232.0822278 233.0901678 152.2 0.173833857 255.0719978 161.2 0.434243176 231.0742878 148.3333333 0.03892249 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 213.1083 N/A N/A 169.1588278 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 36774 Sigma-Aldrich C14310 15965 NQQVFXUMIDALNH-UHFFFAOYSA-N Picloram 1918-02-1 C6H3Cl3N2O2 239.9260108 240.9332868 142.8303179 0.266490302 262.9152288 156.369372 0.225796266 238.9187348 136.8650912 0.296874526 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 220.9521 N/A N/A 177.0026108 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 45677 Sigma-Aldrich C18811 13450 IROINLKCQGIITA-UHFFFAOYSA-N Terbutryn 886-50-0 C10H19N5S 241.1361094 242.1433854 161.228686 0.360018875 264.1253274 N/A N/A 240.1288334 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 222.1622 N/A N/A 178.2127094 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 46102 Sigma-Aldrich C18462 86398 MUJOIMFVNIBMKC-UHFFFAOYSA-N Fludioxonil 131341-86-1 C12H6F2N2O2 248.0396166 249.0475566 N/A N/A 271.0293866 165.7 0.104529319 247.0316766 148.3 0.116793716 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 229.0657 N/A N/A 185.1162166 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 36129 Sigma-Aldrich C10926 39965 CAWXEEYDBZRFPE-UHFFFAOYSA-N Hexazinone 51235-04-2 C12H20N4O2 252.158618 253.165894 163.1724116 0.1630161 275.147836 179.493004 0.11659817 251.151342 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 233.1847 N/A N/A 189.235218 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides sc-211562 Santa Cruz Biotechnology C15548 57369524 AQTKXCPRNZDOJU-KRQWFDNZSA-N 2-(β-Glucosyl)glycerol 10588-30-4 C9H18O8 254.1001628 255.1074394 N/A N/A 277.0925 160.5 0 253.0918 157.2666667 0.036711547 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 235.1263 N/A N/A 191.1767628 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 37877 Sigma-Aldrich 54738 CLQMBPJKHLGMQK-UHFFFAOYSA-N Imazapyr 81334-34-1 C13H15N3O3 261.111336 262.118612 157.8104099 0.424187393 284.100554 176.0747279 0.263730614 260.10406 164.9485746 0.195929516 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 242.1374 N/A N/A 198.187936 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 33379 Sigma-Aldrich C10925 1988 VTNQPKFIQCLBDU-UHFFFAOYSA-N Acetochlor 34256-82-1 C14H20ClNO2 269.118249 270.125525 160.0892606 0.322269297 292.107467 174.6001775 0.119865605 268.110973 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 250.1443 N/A N/A 206.194849 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 35191 Sigma-Aldrich C11019 38479 CHIFOSRWCNZCFN-UHFFFAOYSA-N Pendimethalin 40487-42-1 C13H19N3O4 281.1375494 282.1448254 162.6026989 0.071395334 304.1267674 187.770594 0.322740341 280.1302734 167.4620128 0.592301324 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 262.1636 N/A N/A 218.2141494 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 36163 Sigma-Aldrich C10953 4169 WVQBLGZPHOPPFO-UHFFFAOYSA-N Metolachlor 51218-45-2 C15H22ClNO2 283.1338982 284.1411742 161.4632735 0.186799502 306.1231162 175.8401404 0.580268243 282.1266222 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 264.1600 N/A N/A 220.2104982 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 32096 Sigma-Aldrich 44146693 YFONKFDEZLYQDH-BOURZNODSA-N Indaziflam 950782-86-2 C16H20FN5 301.1702652 302.1775412 169.2716884 0.090726108 324.1594832 174.6001775 0.166223686 300.1629892 180.6659418 0.200642809 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 282.1964 N/A N/A 238.2468652 N/A N/A Xenobiotics Pesticides/Herbicides/Fungicides 32918 Sigma-Aldrich C18442 91763 FMGZEUWROYGLAY-UHFFFAOYSA-N Halosulfuron-methyl 100784-20-1 C13H15ClN6O7S 434.041143 435.048419 196.4838466 0.295420571 457.030361 201.4101856 0.484818712 433.033867 195.3444212 0.1855662 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 415.0672 N/A N/A 371.117743 N/A N/A Xenobiotics D8885 Sigma-Aldrich C06772 8113 ZBCBWPMODOFKDW-UHFFFAOYSA-N Diethanolamine 111-42-2 C4H11NO2 105.078316 106.086256 123.3260371 0.611865774 128.068086 N/A N/A 104.070376 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 86.1044 N/A N/A 42.154916 N/A N/A Xenobiotics Antibiotic S9251 Sigma-Aldrich D08543 5333 FDDDEECHVMSUSB-UHFFFAOYSA-N Sulfanilamide 63-74-1 C6H8N2O2S 172.0299828 174.0234 156.0666667 0.097876457 195.02 152.7666667 0.54897428 171.0244 141.7 0.07057163 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 153.0561 N/A N/A 109.1065828 N/A N/A Xenobiotics Drug CDS021691 Sigma-Aldrich C00329 439213 MSWZFWKMSRAUBD-IVMDWMLBSA-N D-Glucosamine 3416-24-8 C6H13NO5 179.07871 180.08665 135.5916158 0.238350241 202.06848 147.1869443 0.068306011 178.07077 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 160.1048 N/A N/A 116.15531 N/A N/A Xenobiotics Drug A5376 Sigma-Aldrich D00109 2244 BSYNRYMUTXBXSQ-UHFFFAOYSA-N Acetylsalicylic Acid 50-78-2 C9H8O4 180.0415928 181.0488694 N/A N/A 203.0334 146.8 0.068119891 179.0343162 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0677 N/A N/A 117.1181928 N/A N/A Xenobiotics IMPC-051-03 Sigma-Aldrich C13747 4687 QUNWUDVFRNGTCO-UHFFFAOYSA-N Paraxanthine 611-59-6 C7H8N4O2 180.06407 181.07201 135.6251283 0.074128984 203.05384 N/A N/A 179.05613 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0902 N/A N/A 117.14067 N/A N/A Xenobiotics T1633 Sigma-Aldrich C07130 2153 ZFXYFBGIUFBOJW-UHFFFAOYSA-N Theophylline 58-55-9 C7H8N4O2 180.06407 181.07201 143.0649055 0.070274069 203.05384 149.6333575 0.102633274 179.05613 135.7926908 0.154121372 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0902 N/A N/A 117.14067 N/A N/A Xenobiotics C0750 Sigma-Aldrich C07481 2519 RYYVLZVUVIJVGH-UHFFFAOYSA-N Caffeine 58-08-2 C8H10N4O2 194.07972 195.08766 145.4 0.068775791 217.06949 142.9333333 0.040392976 193.07178 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 175.1058 N/A N/A 131.15632 N/A N/A Xenobiotics 75318 YWWHKOHZGJFMIE-UHFFFAOYSA-N Monoethyl Phthalic Acid 2306-33-4 C10H10O4 194.057906 195.065182 N/A N/A 217.047124 155.6656093 0.162536802 193.05063 148.2258321 0.576864157 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 175.0840 N/A N/A 131.134506 N/A N/A Xenobiotics D1411 Sigma-Aldrich C01909 643 AUTOLBMXDDTRRT-UHFFFAOYSA-N d-Desthiobiotin 533-48-2 C10H18N2O3 214.1317358 215.1390118 145.7794188 0 237.1209538 159.1173978 0.291836699 213.1244598 158.011485 0.097191425 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 195.1578 N/A N/A 151.2083358 N/A N/A Xenobiotics W512206 Sigma-Aldrich C14175 6781 FLKPEMZONWLCSK-UHFFFAOYSA-N Diethyl Pthalic Acid 84-66-2 C12H14O4 222.089089 223.097029 N/A N/A 245.078859 165.2333333 0.344133995 221.081149 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 203.1152 N/A N/A 159.165689 N/A N/A Xenobiotics Drug N8280 Sigma-Aldrich D00118 156391 CMWTZPSULFXXJA-VIFPVBQESA-N Naproxen 22204-53-1 C14H14O3 230.0936254 231.1023 154.8333333 0.0372885 253.0853 163.8666667 0.035232929 229.0863488 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 211.1197 N/A N/A 167.1702254 N/A N/A Xenobiotics Antibiotic A9393 Sigma-Aldrich C06574 6249 AVKUERGKIZMTKX-NJBDSQKTSA-N Ampicillin 69-53-4 C16H19N3O4S 349.1096214 350.125 193.1666667 0.029888711 372.1042 187.9333333 0.030721015 348.0996 191.2 0.239674461 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 330.1357 N/A N/A 286.1862214 N/A N/A Xenobiotics Drug I7378 Sigma-Aldrich C01926 3715 CGIGDMFJXJATDK-UHFFFAOYSA-N Indomethacin 53-86-1 C19H16ClNO4 357.0767806 358.0840566 183.5480177 0.478559154 380.0659986 195.9811589 0.562738805 356.0695046 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 338.1029 N/A N/A 294.1533806 N/A N/A Xenobiotics Antibiotic 87128 Sigma-Aldrich C06570 54675776 NWXMGUDVXFXRIG-WESIUVDSSA-N Tetracycline 60-54-8 C22H24N2O8 444.1532584 445.1629 198.4833333 0.17860187 467.1482 212.5 0.098711421 443.1434 200.9333333 0.028733424 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 425.1794 N/A N/A 381.2298584 N/A N/A Xenobiotics Drug PHR1541 Sigma-Aldrich C03479 6006 VVIAGPKUTFNRDU-ABLWVSNPSA-N Leucovorin Calcium 1492-18-8 C20H21CaN7O7 473.165888 474.1737134 198.7962098 0.077251782 496.1556588 N/A N/A 472.1580642 202.3485358 0.617245616 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 454.1920 N/A N/A 410.242488 N/A N/A Microbial P2519 Sigma-Aldrich C00408 439227 HXEACLLIILLPRG-YFKPBYRVSA-N L-Pipecolic Acid 3105-95-1 C6H11NO2 129.078316 130.086256 130.9333769 0.319682518 152.068086 N/A N/A 128.070376 133.8154527 0.198779212 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 110.1044 N/A N/A 66.154916 N/A N/A Microbial T90344 Sigma-Aldrich C00483 5610 DZGWFCGJZKJUFP-UHFFFAOYSA-N Tyramine 51-67-2 C8H11NO 137.0840593 121.0653364 123.4265746 0.12442508 145.062931 139.9817546 0.832431824 119.0496872 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 118.1102 N/A N/A 74.1606593 N/A N/A Microbial S3007 Sigma-Aldrich C00805 338 YGSDEFSMJLZEOE-UHFFFAOYSA-N Salicylic Acid 54-21-7 C7H6O3 138.03106 139.039 N/A N/A 161.02083 N/A N/A 137.02312 123.3595496 0.355248488 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 119.0572 N/A N/A 75.10766 N/A N/A Microbial 06711 Sigma-Aldrich C00815 1081 XFTRTWQBIOMVPK-UHFFFAOYSA-N Citramalic Acid 2306-22-1 C5H8O5 148.0371718 149.1315 N/A N/A 171.0269418 N/A N/A 147.0306 124.8666667 0.092474683 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 129.0633 N/A N/A 85.1137718 N/A N/A Microbial 193747 Sigma-Aldrich C00398 1150 APJYDQYYACXCRM-UHFFFAOYSA-N Tryptamine 61-54-1 C10H12N2 160.100432 144.08132 128.4199386 0.045199656 168.0789146 N/A N/A 142.0656708 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 141.1265 N/A N/A 97.177032 N/A N/A Microbial 5616 Sigma-Aldrich C02637 439774 SLWWJZMPHJJOPH-PHDIDXHHSA-N 3-Dehydroshikimic Acid 2922-42-1 C7H8O5 172.03651 173.04445 132.7333333 0.086994013 195.02628 N/A N/A 171.02857 136.7666667 0.084428506 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 153.0626 N/A N/A 109.11311 N/A N/A Microbial A86805 Sigma-Aldrich C06333 6926 ZMCHBSMFKQYNKA-UHFFFAOYSA-N Aniline-2-sulfonic Acid 88-21-1 C6H7NO3S 173.0146632 174.0219398 N/A N/A 196.0028 153.2333333 0.099686224 172.0102 133.9 0.129354056 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 154.0408 N/A N/A 110.0912632 N/A N/A Microbial S5375 Sigma-Aldrich C00493 8742 JXOHGGNKMLTUBP-HSUXUTPPSA-N Shikimic Acid 138-59-0 C7H10O5 174.052157 175.060097 149.4993074 0.293133755 197.041927 N/A N/A 173.044217 140.5514673 0.123894908 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 155.0783 N/A N/A 111.128757 N/A N/A Microbial 89469 Sigma-Aldrich C00666 439283 GMKMEZVLHJARHF-WHFBIAKZSA-N LL-2,6-Diaminoheptanedioic Acid 583-93-7 C7H14N2O4 190.0947 191.10264 142.5287054 0.107749252 213.08447 N/A N/A 189.08676 140.0152671 0.395469403 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 171.1208 N/A N/A 127.1713 N/A N/A Microbial D9628 Sigma-Aldrich C00355 6047 WTDRDQBEARUVNC-UHFFFAOYSA-N 3,4-Dihydroxy-L-phenylalanine 59-92-7 C9H11NO4 197.0686892 198.0766292 154.2915964 0.15048226 220.0584592 151.1079079 0.115239575 196.0607492 144.2713559 0.303756024 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 178.0948 N/A N/A 134.1452892 N/A N/A Microbial H9772 Sigma-Aldrich C00643 439280 LDCYZAJDBXYCGN-VIFPVBQESA-N 5-Hydroxy-L-Tryptophan 4350-09-8 C11H12N2O3 220.0841242 221.0920642 157.877435 0.097273948 243.0738942 156.4699095 0.561376844 219.0761842 153.7218837 0.065402224 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 201.1102 N/A N/A 157.1607242 N/A N/A Microbial 1327408 Sigma-Aldrich C01020 72924 BLHCMGRVFXRYRN-UHFFFAOYSA-N 6-Hydroxynicotinate 5006-66-6 C6H5NO3 139.0269 140.0339 136.43 0.11 162.1119 N/A N/A 138.0198 125.73 0.59 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 120.0530 N/A N/A 76.1035 N/A N/A Xenobiotics PAHs 84679 Sigma-Aldrich C00829 931 UFWIBTONFRDIAS-UHFFFAOYSA-N Naphthalene (NAY) 91-20-3 C10H8 128.0625968 129.0704218 120.2763987 0.315232892 N/A N/A N/A N/A N/A N/A 128.0625968 118.8354 0.1828 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 109.0887 N/A N/A 65.1391968 N/A N/A Xenobiotics PAHs M56808 Sigma-Aldrich C14082 7002 QPUYECUOLPXSFR-UHFFFAOYSA-N 1-methylnaphthalene (1MA) 90-12-0 C11H10 142.078246 143.086071 125.2027376 0.136483392 N/A N/A N/A N/A N/A N/A 142.078246 123.4936 0.1384 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 123.1043 N/A N/A 79.154846 N/A N/A Xenobiotics PAHs M57006 Sigma-Aldrich C14098 7055 QIMMUPPBPVKWKM-UHFFFAOYSA-N 2-methylnaphthalene (2MT) 91-57-6 C11H10 142.078246 143.086071 124.566 0.11414153 N/A N/A N/A N/A N/A N/A 142.078246 123.1920 0.03847 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 123.1043 N/A N/A 79.154846 N/A N/A Xenobiotics PAHs 416703 Sigma-Aldrich 9161 HXGDTGSAIMULJN-UHFFFAOYSA-N Acenaphthylene (ALE) 208-96-8 C12H8 152.0625968 153.0704218 125.7054253 0.09975093 N/A N/A N/A N/A N/A N/A 152.0625968 124.8006 0.03798 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 133.0887 N/A N/A 89.1391968 N/A N/A Xenobiotics PAHs H-108N Accustandards, Inc 6734 CWRYPZZKDGJXCA-UHFFFAOYSA-N Acenaphthene (ATC) 83-32-9 C12H10 154.078246 155.0861 N/A N/A 177.068016 N/A N/A 153.0704214 N/A N/A 154.078246 128.5 0.11 N/A N/A N/A N/A N/A N/A 213.0915498 N/A N/A 199.0759006 N/A N/A 135.1043 N/A N/A 91.154846 N/A N/A Xenobiotics PAHs 360740 Sigma-Aldrich C14329 11317 QNLZIZAQLLYXTC-UHFFFAOYSA-N 1, 2-Dimethylnaphthalene (1DL) 573-98-8 C12H12 156.0938952 157.1017202 130.9333769 0.345296585 N/A N/A N/A N/A N/A N/A 156.0938952 128.3529 0.1477 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 137.1200 N/A N/A 93.1704952 N/A N/A Xenobiotics PAHs 250937 Sigma-Aldrich C14217 11328 CBMXCNPQDUJNHT-UHFFFAOYSA-N 1,6-Dimethylnaphthalene (16D) 575-43-9 C12H12 156.0938952 157.1017202 130.1290766 0.192719927 N/A N/A N/A N/A N/A N/A 156.0938952 127.8167 0.09810 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 137.1200 N/A N/A 93.1704952 N/A N/A Xenobiotics PAHs 279919 Sigma-Aldrich 11396 LRQYSMQNJLZKPS-UHFFFAOYSA-N 2, 7-Dimethylnaphthalene (27D) 582-16-1 C12H12 156.0938952 157.1017202 131.0004019 0.108535193 N/A N/A N/A N/A N/A N/A 156.0938952 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 137.1200 N/A N/A 93.1704952 N/A N/A Xenobiotics PAHs H-146N Accustandards, Inc 6853 NIHNNTQXNPWCJQ-UHFFFAOYSA-N Fluorene (FOR) 86-73-7 C13H10 166.078246 167.0861 N/A N/A 189.068016 N/A N/A 165.0704214 N/A N/A 166.078246 130.9 0.12 N/A N/A N/A N/A N/A N/A 225.0915498 N/A N/A 211.0759006 N/A N/A 147.1043 N/A N/A 103.154846 N/A N/A Xenobiotics PAHs H-110N Accustandards, Inc 8418 MWPLVEDNUUSJAV-UHFFFAOYSA-N Anthracene (ACO) 120-12-7 C14H10 178.078246 179.0861 N/A N/A 201.068016 N/A N/A 177.0704214 N/A N/A 178.078246 133.07 0.14 N/A N/A N/A N/A N/A N/A 237.0915498 N/A N/A 223.0759006 N/A N/A 159.1043 N/A N/A 115.154846 N/A N/A Xenobiotics PAHs P10801 Sigma-Aldrich 11050 WWBGWPHHLRSTFI-UHFFFAOYSA-N Perinaphthenon (PEN) 548-39-0 C13H8O 180.0575118 181.0653368 134.5862405 0.553439013 N/A N/A N/A N/A N/A N/A 180.0575118 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 161.0836 N/A N/A 117.1341118 N/A N/A Xenobiotics PAHs A201 Sigma-Aldrich C02807 6724 AFPRJLBZLPBTPZ-UHFFFAOYSA-N Acenaphthenequinone 82-86-0 C12H6O2 182.0367776 183.0446026 145.5113187 1.495055953 N/A N/A N/A N/A N/A N/A 182.0367776 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 163.0629 N/A N/A 119.1133776 N/A N/A Xenobiotics PAHs M29401 Sigma-Aldrich 11936 GYMFBYTZOGMSQJ-UHFFFAOYSA-N 2-Methylanthracene (2ME) 613-12-7 C15H12 192.0938952 193.1017202 138.6077417 0.298085784 N/A N/A N/A N/A N/A N/A 192.0938952 137.2672 0.2826 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.1200 N/A N/A 129.1704952 N/A N/A Xenobiotics PAHs M29606 Sigma-Aldrich 13068 CPGPAVAKSZHMBP-UHFFFAOYSA-N 9-Methylanthracene (9ME) 779-02-2 C15H12 192.0938952 193.1017202 N/A N/A N/A N/A N/A N/A N/A N/A 192.0938952 136.4294 0.06017 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 173.1200 N/A N/A 129.1704952 N/A N/A Xenobiotics PAHs 82648 Sigma-Aldrich C14335 31423 BBEAQIROQSPTKN-UHFFFAOYSA-N Pyrene (PE5) 129-00-0 C16H10 202.078246 203.086071 137.971004 0.090883104 N/A N/A N/A N/A N/A N/A 202.078246 137.5018 0.1919 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 183.1043 N/A N/A 139.154846 N/A N/A Xenobiotics PAHs H-118N Accustandards, Inc 9154 GVEPBJHOBDJJJI-UHFFFAOYSA-N Fluoranthene (FA) 206-44-0 C16H10 202.07825 203.0861 138.1 0 225.06802 N/A N/A 201.0704254 N/A N/A 202.07825 137.6 0.06 N/A N/A N/A N/A N/A N/A 261.0915538 N/A N/A 247.0759046 N/A N/A 183.1044 N/A N/A 139.15485 N/A N/A Xenobiotics PAHs D2979 TCI Chemicals 69170 OGVRJXPGSVLDRD-UHFFFAOYSA-N 2, 3-Dimethylanthracene (23D) 613-06-9 C16H14 206.1095444 207.1174 145.37 0.09 229.0993144 N/A N/A 205.1017198 N/A N/A 206.1095444 N/A N/A N/A N/A N/A N/A N/A N/A 265.1228482 N/A N/A 251.107199 N/A N/A 187.1356 N/A N/A 143.1861444 N/A N/A Xenobiotics PAHs COMH042342D9-100MG Sigma-Aldrich 15304 OMIBPZBOAJFEJS-UHFFFAOYSA-N 3,6-Dimethylphenanthrene (36T) 1576-67-6 C16H14 206.1095444 207.1174 144.8 0.06 229.0993144 N/A N/A 205.1017198 N/A N/A 206.1095444 143.67 0.09 N/A N/A N/A N/A N/A N/A 265.1228482 N/A N/A 251.107199 N/A N/A 187.1356 N/A N/A 143.1861444 N/A N/A Xenobiotics PAHs A90004 Sigma-Aldrich C16207 6780 RZVHIXYEVGDQDX-UHFFFAOYSA-N Anthraquinone (AQU) 84-65-1 C14H8O2 208.0524268 209.0602518 141.8919677 0.133605438 N/A N/A N/A N/A N/A N/A 208.0524268 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 189.0785 N/A N/A 145.1290268 N/A N/A Xenobiotics PAHs T82600 Sigma-Aldrich C19541 9170 SLGBZMMZGDRARJ-UHFFFAOYSA-N Triphenylene (TPE) 217-59-4 C18H12 228.0938952 229.1017202 N/A N/A N/A N/A N/A N/A N/A N/A 228.0938952 144.8076 0.03273 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 209.1200 N/A N/A 165.1704952 N/A N/A Xenobiotics PAHs 6697 HUKPVYBUJRAUAG-UHFFFAOYSA-N Benzanthrone (BHR) 82-05-3 C17H10O 230.073161 231.0809856 145.71 0.07 253.062931 N/A N/A 229.0653364 N/A N/A 230.073161 144.6065 0.03277 N/A N/A N/A N/A N/A N/A 289.0864648 N/A N/A 275.0708156 N/A N/A 211.0993 N/A N/A 167.149761 N/A N/A Xenobiotics PAHs S662542 Sigma-Aldrich C18251 160814 JKCATVQPENLMQJ-UHFFFAOYSA-N Pyrene-4,5 dione (PY4) 6217-22-7 C16H8O2 232.0524268 233.0602518 144.3048684 0.03284286 N/A N/A N/A N/A N/A N/A 232.0524268 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 213.0785 N/A N/A 169.1290268 N/A N/A Xenobiotics PAHs C19195 104987 OSKRAISUPBTHCP-UHFFFAOYSA-N Benz(j)aceanthrylene (BJY) 202-33-5 C20H12 252.0938952 253.1017202 155.0791404 0.032414911 N/A N/A N/A N/A N/A N/A 252.0938952 152.6830 0.08213 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 233.1200 N/A N/A 189.1704952 N/A N/A Xenobiotics PAHs 275336 Sigma-Aldrich C14320 9153 FTOVXSOBNPWTSH-UHFFFAOYSA-N Benzo(b)fluoranthene (BBF) 205-99-2 C20H12 252.0938952 253.1017198 N/A N/A 275.0836652 N/A N/A 251.0860706 N/A N/A 252.0938952 151.9457 0.08252 N/A N/A N/A N/A N/A N/A 311.107199 N/A N/A 297.0915498 N/A N/A 233.1200 N/A N/A 189.1704952 N/A N/A Xenobiotics PAHs 392251 Sigma-Aldrich C14321 9158 HAXBIWFMXWRORI-UHFFFAOYSA-N Benzo(k)fluoranthene (BKF) 207-08-9 C20H12 252.0938952 253.1017198 154.3586 0.532690 275.0836652 N/A N/A 251.0860706 N/A N/A 252.0938952 152.9846 0.1725 N/A N/A N/A N/A N/A N/A 311.107199 N/A N/A 297.0915498 N/A N/A 233.1200 N/A N/A 189.1704952 N/A N/A Xenobiotics PAHs B1760 Sigma-Aldrich C07535 2336 FMMWHPNWAFZXNH-UHFFFAOYSA-N Benzo(a)Pyrene (BAP) 50-32-8 C20H12 252.0939 253.1017246 152.0463 0.082470 275.08367 N/A N/A 251.0860754 N/A N/A 252.0939 151.2420 0.1130 N/A N/A N/A N/A N/A N/A 311.1072038 N/A N/A 297.0915546 N/A N/A 233.1200 N/A N/A 189.1705 N/A N/A Xenobiotics PAHs 198773 Sigma-Aldrich 14160 LZPBKINTWROMEA-UHFFFAOYSA-N 5,12-Naphthacenequinone (5NA) 1090-13-7 C18H10O2 258.068076 259.075901 157.5423099 0.87655383 N/A N/A N/A N/A N/A N/A 258.068076 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 239.0942 N/A N/A 195.144676 N/A N/A Xenobiotics PAHs 49475-U Sigma-Aldrich C14318 9117 GYFAGKUZYNFMBN-UHFFFAOYSA-N Benzo(g,h,i)perylene (BGI) 191-24-2 C22H12 276.0938952 277.1017202 157.3077223 0.120512447 N/A N/A N/A N/A N/A N/A 276.0938952 155.8332 0.1054 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 257.1200 N/A N/A 213.1704952 N/A N/A Xenobiotics PAHs 48499 Sigma-Aldrich C19251 9131 SXQBHARYMNFBPS-UHFFFAOYSA-N Indeno(1,2,3-cd)pyrene (I12) 193-39-5 C22H12 276.0938952 277.1017202 159.653598 0.556156226 N/A N/A N/A N/A N/A N/A 276.0938952 158.1455 0.1872 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 257.1200 N/A N/A 213.1704952 N/A N/A Xenobiotics PAHs C84801 Sigma-Aldrich C19375 9115 VPUGDVKSAQVFFS-UHFFFAOYSA-N Coronene (CON) 191-07-1 C24H12 300.0938952 301.1017202 N/A N/A N/A N/A N/A N/A N/A N/A 300.0938952 161.8654 0.1242 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 281.1200 N/A N/A 237.1704952 N/A N/A Xenobiotics PAHs 9108 RXUSYFJGDZFVND-UHFFFAOYSA-N Dibenzo(a,h)pyrene (DAH) 189-64-0 C24H14 302.1095444 303.117369 166.49 0.10 325.0993144 N/A N/A 301.1017198 N/A N/A 302.1095444 165.2167 0.0759 N/A N/A N/A N/A N/A N/A 361.1228482 N/A N/A 347.107199 N/A N/A 283.1356 N/A N/A 239.1861444 N/A N/A Xenobiotics PAHs Dibenzochrysene (DBC) N/A C26H16 302.1095444 303.117369 166.69 0.05 325.0993144 N/A N/A 301.1017198 N/A N/A 302.1095444 165.4513 0.0573 N/A N/A N/A N/A N/A N/A 361.1228482 N/A N/A 347.107199 N/A N/A 283.1356 N/A N/A 239.1861444 N/A N/A Xenobiotics OH-PAHs D115606 Sigma-Aldrich 6749 BOKGTLAJQHTOKE-UHFFFAOYSA-N 1, 5 dihydroxynaphthalene (1DH) 83-56-7 C10H8O2 160.0524268 N/A N/A N/A N/A N/A N/A 159.0446018 134.3516529 0.345632488 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 141.0785 N/A N/A 97.1290268 N/A N/A Xenobiotics OH-PAHs 37760 Sigma-Aldrich 7091 JRNGUTKWMSBIBF-UHFFFAOYSA-N 2, 3-dihydroxynaphthalene (23A) 92-44-4 C10H8O2 160.0524268 N/A N/A N/A N/A N/A N/A 159.0446018 132.4414398 0.158021204 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 141.0785 N/A N/A 97.1290268 N/A N/A Xenobiotics OH-PAHs 275603 Sigma-Aldrich 2, 6- dihydroxynaphthalene (26T) 581-43-1 C10H8O2 160.0524 159.0446 137.47 0.41 183.0421968 N/A N/A 159.0446022 N/A N/A 160.0524268 N/A N/A N/A N/A N/A N/A N/A N/A 219.0657306 N/A N/A 205.0500814 N/A N/A 141.0785 N/A N/A 97.129 N/A N/A Xenobiotics OH-PAHs C14563 42030 XWSLTTWKRKWHAT-UHFFFAOYSA-N 12-Hydroxybenzo(a)pyrene (1AE) 56892-33-2 C20H12O 268.0888 267.081 163.1 0.06 291.0785802 N/A N/A 267.0809856 N/A N/A 268.0888102 N/A N/A N/A N/A N/A N/A N/A N/A 327.102114 N/A N/A 313.0864648 N/A N/A 249.1149 N/A N/A 205.1654 N/A N/A Xenobiotics OH-PAHs sc-490469 Santa Cruz Biotechnology C14558 37880 CNQAYISXCZTDQX-UHFFFAOYSA-N 7-hydroxybenzo(a)pyrene (7AR) 37994-82-4 C20H12O 268.0888 267.081 163.2 0 291.0785802 N/A N/A 267.0809856 N/A N/A 268.0888102 N/A N/A N/A N/A N/A N/A N/A N/A 327.102114 N/A N/A 313.0864648 N/A N/A 249.1149 N/A N/A 205.1654 N/A N/A Xenobiotics OH-PAHs R-095N Accustandards, Inc 37766 VXFDOYXVHRYCGS-UHFFFAOYSA-N 6-Hydroxychrysene 37515-51-8 C18H12O 244.088815 243.081 157.83 0.07 267.078585 N/A N/A 243.0809904 N/A N/A 244.088815 N/A N/A N/A N/A N/A N/A N/A N/A 303.1021188 N/A N/A 289.0864696 N/A N/A 225.1149 N/A N/A 181.165415 N/A N/A Xenobiotics OH-PAHs R-096N Accustandards, Inc 21387 BIJNHUAPTJVVNQ-UHFFFAOYSA-N 1-Hydroxypyrene 5315-79-7 C16H10O 218.073165 217.0653 148.47 0.08 241.062935 N/A N/A 217.0653404 N/A N/A 218.073165 N/A N/A N/A N/A N/A N/A N/A N/A 277.0864688 N/A N/A 263.0708196 N/A N/A 199.0993 N/A N/A 155.149765 N/A N/A Primary Metabolites Lipid Mediators 38620 Cayman Chemical C14765 6446027 JHXAZBBVQSRKJR-BSZOFBHHSA-N 13-OxoODE 54739-30-9 C18H30O3 294.21948 295.2273046 179.4 0.140462036 317.20925 193.3666667 0.328435768 293.2116554 180.4333333 0.127991931 294.21948 N/A N/A N/A N/A N/A N/A N/A N/A 353.2327838 N/A N/A 339.2171346 N/A N/A 275.2456 N/A N/A 231.29608 N/A N/A Primary Metabolites Lipid Mediators 38420 Cayman Chemical C14766 9839084 LUZSWWYKKLTDHU-ZJHFMPGASA-N 9-OxoODE 54232-59-6 C18H30O3 294.21948 295.2273046 184.2 0.267316629 317.20925 199.5 0.701754386 293.2116554 180.5666667 0.031974355 294.21948 N/A N/A N/A N/A N/A N/A N/A N/A 353.2327838 N/A N/A 339.2171346 N/A N/A 275.2456 N/A N/A 231.29608 N/A N/A Primary Metabolites Lipid Mediators 10878 Cayman Chemical 60201795 HLHYXXBCQOUTGK-FHCQLJOMSA-N 7R Maresin-1 1268720-28-0 C22H32O4 360.23005 361.2378746 N/A N/A 383.21982 194.5 0.154241645 359.2222254 193.5333333 0.029832084 360.23005 N/A N/A N/A N/A N/A N/A N/A N/A 419.2433538 N/A N/A 405.2277046 N/A N/A 341.2562 N/A N/A 297.30665 N/A N/A Primary Metabolites Lipid Mediators 13161 Cayman Chemical 90000878 HLHYXXBCQOUTGK-NVFVPEJPSA-N 7S Maresin-1 1268720-66-6 C22H32O4 360.23005 361.2378746 N/A N/A 383.21982 195.9333333 0.029466669 359.2222254 193.5 0.103359173 360.23005 N/A N/A N/A N/A N/A N/A N/A N/A 419.2433538 N/A N/A 405.2277046 N/A N/A 341.2562 N/A N/A 297.30665 N/A N/A Primary Metabolites Lipid Mediators 10007279 Cayman Chemical C18179 11383310 IKFAUGXNBOBQDM-XFMPMKITSA-N Resolvin D2 810668-37-2 C22H32O5 376.22496 377.2327846 N/A N/A 399.21473 200.6 0.070499181 375.2171354 194.9 0.051308363 376.22496 N/A N/A N/A N/A N/A N/A N/A N/A 435.2382638 N/A N/A 421.2226146 N/A N/A 357.2511 N/A N/A 313.30156 N/A N/A Primary Metabolites Lipid Mediators 10012554 Cayman Chemical C18178 44251266 OIWTWACQMDFHJG-CCFUIAGSSA-N Resolvin D1 872993-05-0 C22H32O5 376.22496 377.2327846 N/A N/A 399.21473 197.8666667 0.116715014 375.2171354 198.8333333 0.058073791 376.22496 N/A N/A N/A N/A N/A N/A N/A N/A 435.2382638 N/A N/A 421.2226146 N/A N/A 357.2511 N/A N/A 313.30156 N/A N/A Primary Metabolites Lipid Mediators 20410 Cayman Chemical C05952  5280879 OTZRAYGBFWZKMX-FRFVZSDQSA-N Leukotriene E4 75715-89-8 C23H37NO5S 439.2392312 440.2470558 213.2 0.071591559 462.2290012 227.9 0.043878894 438.2314066 213.9 0.187003273 439.2392312 N/A N/A N/A N/A N/A N/A N/A N/A 498.252535 N/A N/A 484.2368858 N/A N/A 420.2653 N/A N/A 376.3158312 N/A N/A Primary Metabolites Lipid Mediators 20310 Cayman Chemical C05951 5280878 YEESKJGWJFYOOK-LDDGIIIKSA-N Leukotriene D4 73836-78-9 C25H40N2O6S 496.26069 497.2685146 234.1 0.042698548 519.25046 238.7 0.083787181 495.2528654 226.2333333 0.092014115 496.26069 N/A N/A N/A N/A N/A N/A N/A N/A 555.2739938 N/A N/A 541.2583446 N/A N/A 477.2868 N/A N/A 433.33729 N/A N/A Primary Metabolites Lipid Mediators 20210 Cayman Chemical C02166 5280493 GWNVDXQDILPJIG-SWOVEEFNSA-N Leukotriene C4 72025-60-6 C30H47N3O9S 625.30329 626.3111146 257.4 0.059375171 648.29306 260.5666667 0.155102413 624.2954654 246.0333333 0.062086109 625.30329 N/A N/A N/A N/A N/A N/A N/A N/A 684.3165938 N/A N/A 670.3009446 N/A N/A 606.3294 N/A N/A 562.37989 N/A N/A Primary Metabolites Lipid Mediators 19990 Cayman Chemical 6438711 OYPPJMLKAYYWHH-NXJDUNGTSA-N Thromboxane B3 71953-80-5 C20H32O6 368.21988 369.2277046 N/A N/A 391.20965 197.3333333 0.2394839 367.2120554 191.1333333 0.079919353 368.21988 N/A N/A N/A N/A N/A N/A N/A N/A 427.2331838 N/A N/A 413.2175346 N/A N/A 349.2460 N/A N/A 305.29648 N/A N/A Primary Metabolites Lipid Mediators 90011 Cayman Chemical 11722594 HQPCSDADVLFHHO-LTKCOYKYSA-N ω-3 Arachidonic Acid 24880-40-8 C20H32O2 304.24022 305.2480446 178.6 0.167691448 327.22999 181.1666667 0.08431602 303.2323954 187.3333333 0.061638819 304.24022 N/A N/A N/A N/A N/A N/A N/A N/A 363.2535238 N/A N/A 349.2378746 N/A N/A 285.2663 N/A N/A 241.31682 N/A N/A Primary Metabolites Lipids 24779527 WBOMIOWRFSPZMC-AYICAFKVSA-N Lyso PC(P-18:0) N/A C26H54NO6P 507.3688554 508.37668 236.8 0.087846364 530.3586254 238.3666667 0.024221099 506.3610308 N/A N/A 507.3688554 N/A N/A N/A N/A N/A N/A N/A N/A 566.3821592 N/A N/A 552.36651 N/A N/A 488.3950 N/A N/A 444.4454554 N/A N/A Primary Metabolites Lipids 878110 Avanti Polar Lipids PC(16:0e/2:0) 74389-68-7 C26H54NO7P 523.3637704 524.371595 242.4 0.439295747 546.3535404 245.6 0.734029168 522.3559458 N/A N/A 523.3637704 N/A N/A N/A N/A N/A N/A N/A N/A 582.3770742 N/A N/A 568.361425 N/A N/A 504.3899 N/A N/A 460.4403704 N/A N/A Primary Metabolites Lipids 878100 Avanti Polar Lipids C17-02:0 PC N/A C27H56NO7P 537.3794196 538.3872442 245.7 0.046983611 560.3691896 251.7666667 0.060672259 536.371595 234.4 0.085324232 537.3794196 N/A N/A N/A N/A N/A N/A N/A N/A 596.3927234 253.6666667 0.060217815 582.3770742 250.7333333 0.200740081 518.4055 N/A N/A 474.4560196 N/A N/A Primary Metabolites Lipids 878114 Avanti Polar Lipids C18-02:0 PC 74389-69-8 C28H58NO7P 551.3950688 552.4028934 249.4 0.144743126 574.3848388 255 0.078431373 550.3872442 N/A N/A 551.3950688 N/A N/A N/A N/A N/A N/A N/A N/A 610.4083726 N/A N/A 596.3927234 N/A N/A 532.4212 N/A N/A 488.4716688 N/A N/A Primary Metabolites Lipid Mediators 17020 Cayman Chemical C00427 445049 YIBNHAJFJUQSRA-NAPLMKITSA-N Prostaglandin H2 42935-17-1 C20H32O5 352.2249622 353.2327868 N/A N/A 375.2147322 202.6333333 0.150767419 351.2171376 190.8333333 0.268904879 352.2249622 N/A N/A N/A N/A N/A N/A N/A N/A 411.238266 N/A N/A 397.2226168 N/A N/A 333.2511 N/A N/A 289.3015622 N/A N/A Primary Metabolites Lipid Mediators 12010 Cayman Chemical C00696 448457 BHMBVRSPMRCCGG-OUTUXVNYSA-N Prostaglandin D2 41598-07-6 C20H32O5 352.2249622 353.2327868 N/A N/A 375.2147322 196.6333333 0.077683941 351.2171376 190.0666667 0.109522939 352.2249622 N/A N/A N/A N/A N/A N/A N/A N/A 411.238266 N/A N/A 397.2226168 N/A N/A 333.2511 N/A N/A 289.3015622 N/A N/A Primary Metabolites Lipid Mediators 18220 Cayman Chemical C01312 5280427 KAQKFAOMNZTLHT-VVUHWYTRSA-N Prostaglandin I2 35121-78-9 C20H31O5 352.2249622 353.2327868 201.3 0.125163038 375.2147322 196.6666667 0.077670774 351.2171376 192.5666667 0.266484409 352.2249622 N/A N/A N/A N/A N/A N/A N/A N/A 411.238266 N/A N/A 397.2226168 N/A N/A 333.2511 N/A N/A 289.3015622 N/A N/A Primary Metabolites Lipid Mediators 15210 Cayman Chemical C05961 5280888 KFGOFTHODYBSGM-ZUNNJUQCSA-N 6-keto Prostaglandin F1α 58962-34-8 C20H34O6 370.2355264 371.243351 179.1 0.211583768 393.2252964 204.1666667 0.241610589 369.2277018 196.7 0.050838841 370.2355264 N/A N/A N/A N/A N/A N/A N/A N/A 429.2488302 N/A N/A 415.233181 N/A N/A 351.2616 N/A N/A 307.3121264 N/A N/A Primary Metabolites Lipid Mediators 17010 Cayman Chemical C05956  5280883 SGUKUZOVHSFKPH-YNNPMVKQSA-N Prostaglandin G2 51982-36-6 C20H32O6 368.2198772 369.2277018 N/A N/A 391.2096472 199.3 0.086906714 367.2120526 194.3 0.136168364 368.2198772 N/A N/A N/A N/A N/A N/A N/A N/A 427.233181 N/A N/A 413.2175318 N/A N/A 349.2460 N/A N/A 305.2964772 N/A N/A Primary Metabolites Lipids 855775 Avanti Polar Lipids 497299 HNKQIMGVNPMTC-RUZDIDTESA-N 18:0 Lyso PC 19420-57-6 C26H54NO7P 523.3637704 524.371595 240.7 0.133753825 546.3535404 243.0666667 0.118763769 522.3559458 N/A N/A 523.3637704 N/A N/A N/A N/A N/A N/A N/A N/A 582.3770742 N/A N/A 568.361425 N/A N/A 504.3899 N/A N/A 460.4403704 N/A N/A Primary Metabolites Lipids 880622 Avanti Polar Lipids 16:0-02:0 PC 79512-78-0 C26H52NO8P 537.3430362 538.3508608 237.4 0.423955395 560.3328062 242.1 0.546417041 536.3352116 N/A N/A 537.3430362 N/A N/A N/A N/A N/A N/A N/A N/A 596.35634 N/A N/A 582.3406908 N/A N/A 518.3691 N/A N/A 474.4196362 N/A N/A Primary Metabolites Lipids 855575 Avanti Polar Lipids 460604 VXUOFDJKYGDUJI-OAQYLSRUSA-N LPC 14:0 20559-16-4 C22H46NO7P 467.3011736 468.3089982 222 0.090009001 490.2909436 225.7666667 0.111469577 466.293349 N/A N/A 467.3011736 N/A N/A N/A N/A N/A N/A N/A N/A 526.3144774 N/A N/A 512.2988282 N/A N/A 448.3273 N/A N/A 404.3777736 N/A N/A Primary Metabolites Lipids 855776 Avanti Polar Lipids 24779472 WYIMORDZGCUBAA-AREMUKBSSA-N LPC 19:0 108273-88-7 C27H56NO7P 537.3794196 538.3872442 241.9 0.085995566 560.3691896 244.1 0.081933634 536.371595 N/A N/A 537.3794196 N/A N/A N/A N/A N/A N/A N/A N/A 596.3927234 N/A N/A 582.3770742 N/A N/A 518.4055 N/A N/A 474.4560196 N/A N/A Primary Metabolites Lipids 855800 Avanti Polar Lipids 24779481 SKJMUADLQLZAGH-WJOKGBTCSA-N LPC 24:0 325171-59-3 C32H66NO7P 607.4576656 608.4654902 N/A N/A 630.4474356 262.4333333 0.122490166 606.449841 N/A N/A 607.4576656 N/A N/A N/A N/A N/A N/A N/A N/A 666.4709694 N/A N/A 652.4553202 N/A N/A 588.4838 N/A N/A 544.5342656 N/A N/A Primary Metabolites Lipid Mediators 16010 Cayman Chemical C00639  5280363 PXGPLTODNUVGFL-YNNPMVKQSA-N Prostaglandin F2a 551-11-1 C20H34O5 354.2406114 355.248436 N/A N/A 377.2303814 205.7 0.048614487 353.2327868 N/A N/A 354.2406114 N/A N/A N/A N/A N/A N/A N/A N/A 413.2539152 N/A N/A 399.238266 N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipid Mediators 16740 Cayman Chemical PXGPLTODNUVGFL-CKXCCYAOSA-N 15R-Prostaglandin F2a 37658-84-7 C20H34O5 354.2406114 355.248436 N/A N/A 377.2303814 205.6666667 0.028072136 353.2327868 193.3666667 0.059715594 354.2406114 N/A N/A N/A N/A N/A N/A N/A N/A 413.2539152 N/A N/A 399.238266 N/A N/A 335.2667 N/A N/A 291.3172114 N/A N/A Primary Metabolites Lipids 855777  Avanti Polar Lipids 24779473 UATOAILWGVYRQS-HHHXNRCGSA-N 20:0 Lyso PC 108341-80-6 C28H58NO7P 551.39507 552.4028946 248.6 0.040225261 574.38484 251.1333333 0.265131197 550.3872454 N/A N/A 551.39507 N/A N/A N/A N/A N/A N/A N/A N/A 610.4083738 N/A N/A 596.3927246 N/A N/A 532.4212 N/A N/A 488.47167 N/A N/A Primary Metabolites Lipids 791643 Avanti Polar Lipids 18:1 (d7) Lyso PC N/A C26H45D7NO7P 528.39135 529.3991746 237.2 0.121872418 551.38112 240.2 0.110147848 527.3835254 N/A N/A 528.39135 N/A N/A N/A N/A N/A N/A N/A N/A 587.4046538 N/A N/A 573.3890046 N/A N/A 509.4175 N/A N/A 465.46795 N/A N/A Primary Metabolites Lipids 855675 Avanti Polar Lipids 460602 ASWBNKHCZGQVJV-HSZRJFAPSA-N 16:0 Lyso PC 17364-16-8 C24H50NO7P 495.33247 496.3402946 233.3 0.173577032 518.32224 235.7666667 0.148955942 494.3246454 N/A N/A 495.33247 N/A N/A N/A N/A N/A N/A N/A N/A 554.3457738 N/A N/A 540.3301246 N/A N/A 476.3586 N/A N/A 432.40907 N/A N/A Primary Metabolites Lipids 855774 Avanti Polar Lipids 18:0 2-Lyso PC 27098-24-4 C26H54NO7P 523.36377 524.3715946 242.2 0.047662378 546.35354 243.7333333 0.023687785 522.3559454 N/A N/A 523.36377 N/A N/A N/A N/A N/A N/A N/A N/A 582.3770738 N/A N/A 568.3614246 N/A N/A 504.3899 N/A N/A 460.44037 N/A N/A Primary Metabolites Lipids 845875 Avanti Polar Lipids 53480465 PZRFVAHZNWPPAC-VBKSFVIKSA-N 18:1 Lyso PC 19420-56-5 C26H52NO7P 521.34812 522.3559446 236.1 0.064707366 544.33789 239.5333333 0.048206257 520.3402954 N/A N/A 521.34812 N/A N/A N/A N/A N/A N/A N/A N/A 580.3614238 N/A N/A 566.3457746 N/A N/A 502.3742 N/A N/A 458.42472 N/A N/A Xenobiotics OH-PCBs HPCB-1001N Accustandards, Inc 2-Hydroxy-5-chlorobiphenyl 607-12-5 C12H9ClO 204.034193 203.0264 144.03 0.08 227.023963 N/A N/A 203.0263684 N/A N/A 204.034193 N/A N/A N/A N/A N/A N/A N/A N/A 263.0474968 N/A N/A 249.0318476 N/A N/A 185.0603 N/A N/A 141.110793 N/A N/A Xenobiotics OH-PCBs HPCB-1002N Accustandards, Inc 4-Hydroxy-2-chlorobiphenyl 23719-22-4 C12H9ClO 204.034193 203.0264 147.5 0.07 227.023963 N/A N/A 203.0263684 N/A N/A 204.034193 N/A N/A N/A N/A N/A N/A N/A N/A 263.0474968 N/A N/A 249.0318476 N/A N/A 185.0603 N/A N/A 141.110793 N/A N/A Xenobiotics OH-PCBs HPCB-1003N Accustandards, Inc 4-Hydroxy-3-chlorobiphenyl 199-24-6 C12H9ClO 204.034193 203.0264 146.53 0.1 227.023963 N/A N/A 203.0263684 N/A N/A 204.034193 N/A N/A N/A N/A N/A N/A N/A N/A 263.0474968 N/A N/A 249.0318476 N/A N/A 185.0603 N/A N/A 141.110793 N/A N/A Xenobiotics OH-PCBs HPCB-1004N Accustandards, Inc 4-Hydroxy-4'-chlorobiphenyl 28034-99-3 C12H9ClO 204.034193 203.0264 148.3 0.38 227.023963 N/A N/A 203.0263684 N/A N/A 204.034193 N/A N/A N/A N/A N/A N/A N/A N/A 263.0474968 N/A N/A 249.0318476 N/A N/A 185.0603 N/A N/A 141.110793 N/A N/A Xenobiotics OH-PCBs HPCB-2001N Accustandards, Inc 2-Hydroxy-2',5'-dichlorobiphenyl 53905-30-9 C12H8Cl2O 237.995221 236.9874 151.6 0.43 260.984991 N/A N/A 236.9873964 N/A N/A 237.995221 N/A N/A N/A N/A N/A N/A N/A N/A 297.0085248 N/A N/A 282.9928756 N/A N/A 219.0213 N/A N/A 175.071821 N/A N/A Xenobiotics OH-PCBs HPCB-2002N Accustandards, Inc 3-Hydroxy-2',5'-dichlorobiphenyl 53905-29-6 C12H8Cl2O 237.995221 236.9874 155.4 0.04 260.984991 N/A N/A 236.9873964 N/A N/A 237.995221 N/A N/A N/A N/A N/A N/A N/A N/A 297.0085248 N/A N/A 282.9928756 N/A N/A 219.0213 N/A N/A 175.071821 N/A N/A Xenobiotics OH-PCBs HPCB-2003N Accustandards, Inc 4-Hydroxy-2',5'-dichlorobiphenyl 53905-28-5 C12H8Cl2O 237.995221 236.9874 153.13 0.08 260.984991 N/A N/A 236.9873964 N/A N/A 237.995221 N/A N/A N/A N/A N/A N/A N/A N/A 297.0085248 N/A N/A 282.9928756 N/A N/A 219.0213 N/A N/A 175.071821 N/A N/A Xenobiotics OH-PCBs HPCB-2004N Accustandards, Inc C14371 70820 HHFXDKAXCKUSIV-UHFFFAOYSA-N 4-Hydroxy-3,5-dichlorobiphenyl 1137-59-3 C12H8Cl2O 237.995221 236.9874 151.5 0.1 260.984991 N/A N/A 236.9873964 N/A N/A 237.995221 N/A N/A N/A N/A N/A N/A N/A N/A 297.0085248 N/A N/A 282.9928756 N/A N/A 219.0213 N/A N/A 175.071821 N/A N/A Xenobiotics OH-PCBs HPCB-3004N Accustandards, Inc 4-Hydroxy-2,2',5'-trichlorobiphenyl 53905-33-2 C12H7Cl3O 271.956249 270.9484 158.9 0.06 294.946019 N/A N/A 270.9484244 N/A N/A 271.956249 N/A N/A N/A N/A N/A N/A N/A N/A 330.9695528 N/A N/A 316.9539036 N/A N/A 252.9823 N/A N/A 209.032849 N/A N/A Xenobiotics OH-PCBs HPCB-3006N Accustandards, Inc 105036 LTQJFLVGNGVJCX-UHFFFAOYSA-N 4-Hydroxy-2',4',6'-trichlorobiphenyl 14962-28-8 C12H7Cl3O 271.956249 270.9484 159.83 0.04 294.946019 N/A N/A 270.9484244 N/A N/A 271.956249 N/A N/A N/A N/A N/A N/A N/A N/A 330.9695528 N/A N/A 316.9539036 N/A N/A 252.9823 N/A N/A 209.032849 N/A N/A Xenobiotics OH-PCBs HPCB-4006N Accustandards, Inc 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl 150304-08-8 C12H6Cl4O 305.917277 304.9095 163.2 0.04 328.907047 N/A N/A 304.9094524 N/A N/A 305.917277 N/A N/A N/A N/A N/A N/A N/A N/A 364.9305808 N/A N/A 350.9149316 N/A N/A 286.9434 N/A N/A 242.993877 N/A N/A Xenobiotics OH-PCBs HPCB-4007N Accustandards, Inc 105101 RESKVBRHSNTJNG-UHFFFAOYSA-N 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl 67651-34-7 C12H6Cl4O 305.917277 304.9095 163.67 0.04 328.907047 N/A N/A 304.9094524 N/A N/A 305.917277 N/A N/A N/A N/A N/A N/A N/A N/A 364.9305808 N/A N/A 350.9149316 N/A N/A 286.9434 N/A N/A 242.993877 N/A N/A Xenobiotics OH-PCBs HPCB-4010N Accustandards, Inc 4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl 14962-32-4 C12H6Cl4O 305.917277 304.9095 163.97 0.19 328.907047 N/A N/A 304.9094524 N/A N/A 305.917277 N/A N/A N/A N/A N/A N/A N/A N/A 364.9305808 N/A N/A 350.9149316 N/A N/A 286.9434 N/A N/A 242.993877 N/A N/A Xenobiotics OH-PCBs HPCB-5001N Accustandards, Inc 119518 YIRXIYMPZUSPOV-UHFFFAOYSA-N 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl 67651-36-9 C12H5Cl5O 339.878305 338.8705 166.8 0.23 362.868075 N/A N/A 338.8704804 N/A N/A 339.878305 N/A N/A N/A N/A N/A N/A N/A N/A 398.8916088 N/A N/A 384.8759596 N/A N/A 320.9044 N/A N/A 276.954905 N/A N/A Xenobiotics OH-PCBs HPCB-5005N Accustandards, Inc 4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl 67651-35-8 C12H5Cl5O 339.878305 338.8705 170 0.09 362.868075 N/A N/A 338.8704804 N/A N/A 339.878305 N/A N/A N/A N/A N/A N/A N/A N/A 398.8916088 N/A N/A 384.8759596 N/A N/A 320.9044 N/A N/A 276.954905 N/A N/A Xenobiotics OH-PCBs HPCB-6001N Accustandards, Inc 4-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenyl 158076-63-2 C12H4Cl6O 373.839333 372.8315 175.3 0.06 396.829103 N/A N/A 372.8315084 N/A N/A 373.839333 N/A N/A N/A N/A N/A N/A N/A N/A 432.8526368 N/A N/A 418.8369876 N/A N/A 354.8654 N/A N/A 310.915933 N/A N/A Xenobiotics OH-PCBs HPCB-6002N Accustandards, Inc 4-Hydroxy-2',3,3',5,5',6'-hexachlorobiphenyl 74472-46-1-4 C12H4Cl6O 373.839333 372.8315 175.7 0.1 396.829103 N/A N/A 372.8315084 N/A N/A 373.839333 N/A N/A N/A N/A N/A N/A N/A N/A 432.8526368 N/A N/A 418.8369876 N/A N/A 354.8654 N/A N/A 310.915933 N/A N/A Xenobiotics OH-PCBs HPCB-6003S Accustandards, Inc 5-Hydroxy-2,2',3,4,4',5'-hexachlorobiphenyl N/A C12H4Cl6O 373.839333 372.8315 174.6 0.03 396.829103 N/A N/A 372.8315084 N/A N/A 373.839333 N/A N/A N/A N/A N/A N/A N/A N/A 432.8526368 N/A N/A 418.8369876 N/A N/A 354.8654 N/A N/A 310.915933 N/A N/A Xenobiotics OH-PCBs HPCB-7001S Accustandards, Inc 4'-Hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl N/A C12H3Cl7O 407.800361 406.7925 180.4 0.14 430.790131 N/A N/A 406.7925364 N/A N/A 407.800361 N/A N/A N/A N/A N/A N/A N/A N/A 466.8136648 N/A N/A 452.7980156 N/A N/A 388.8265 N/A N/A 344.876961 N/A N/A Xenobiotics OH-PCBs HPCB-7002S Accustandards, Inc 3'-Hydroxy-2,2',3,4,4',5,6'-heptachlorobiphenyl N/A C12H3Cl7O 407.800361 406.7925 178.6 0.29 430.790131 N/A N/A 406.7925364 N/A N/A 407.800361 N/A N/A N/A N/A N/A N/A N/A N/A 466.8136648 N/A N/A 452.7980156 N/A N/A 388.8265 N/A N/A 344.876961 N/A N/A Xenobiotics OH-PBDEs HBDE-1001S-CN Accustandards, Inc 2'-Hydroxy-4-monobromodiphenyl ether (2'-OH-BDE-003) N/A C12H9BrO2 263.9786 262.9708 152.97 0.1 286.96837 N/A N/A 262.9707754 N/A N/A 263.9786 N/A N/A N/A N/A N/A N/A N/A N/A 322.9919038 N/A N/A 308.9762546 N/A N/A 245.0047 N/A N/A 201.0552 N/A N/A Xenobiotics OH-PBDEs HBDE-2001S-CN Accustandards, Inc 3'-Hydroxy-2,4-dibromodiphenyl ether (3'-OH-BDE-007) N/A C12H8Br2O2 341.8891 340.8813 164.6 0.16 364.87887 N/A N/A 340.8812754 N/A N/A 341.8891 N/A N/A N/A N/A N/A N/A N/A N/A 400.9024038 N/A N/A 386.8867546 N/A N/A 322.9152 N/A N/A 278.9657 N/A N/A Xenobiotics OH-PBDEs HBDE-3001S-CN Accustandards, Inc 4'-Hydroxy-2,2',4-tribromodiphenyl ether (4'-OH-BDE-017) N/A C12H7Br3O2 419.7996 418.7918 169.87 0.12 442.78937 N/A N/A 418.7917754 N/A N/A 419.7996 N/A N/A N/A N/A N/A N/A N/A N/A 478.8129038 N/A N/A 464.7972546 N/A N/A 400.8257 N/A N/A 356.8762 N/A N/A Xenobiotics OH-PBDEs HBDE-3003S-CN Accustandards, Inc 2'-Hydroxy-2,4,4'-tribromodiphenyl ether (2'-OH-BDE-028) N/A C12H7Br3O2 419.7996 418.7918 169.13 0.03 442.78937 N/A N/A 418.7917754 N/A N/A 419.7996 N/A N/A N/A N/A N/A N/A N/A N/A 478.8129038 N/A N/A 464.7972546 N/A N/A 400.8257 N/A N/A 356.8762 N/A N/A Xenobiotics OH-PBDEs HBDE-4001S-CN Accustandards, Inc 4-Hydroxy-2,2',3,4'-tetrabromodiphenyl ether (4-OH-BDE-042) N/A C12H6Br4O2 497.7101 496.7023 176.9 0.1 520.69987 N/A N/A 496.7022754 N/A N/A 497.7101 N/A N/A N/A N/A N/A N/A N/A N/A 556.7234038 N/A N/A 542.7077546 N/A N/A 478.7362 N/A N/A 434.7867 N/A N/A Xenobiotics OH-PBDEs HBDE-4003S-CN Accustandards, Inc 3-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether (3-OH-BDE-047) 24949-31-3 C12H6Br4O2 497.7101 496.7023 177.23 0.09 520.69987 N/A N/A 496.7022754 N/A N/A 497.7101 N/A N/A N/A N/A N/A N/A N/A N/A 556.7234038 N/A N/A 542.7077546 N/A N/A 478.7362 N/A N/A 434.7867 N/A N/A Xenobiotics OH-PBDEs HBDE-4004S-CN Accustandards, Inc 5-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether (5-OH-BDE-047) N/A C12H6Br4O2 497.7101 496.7023 177.53 0.12 520.69987 N/A N/A 496.7022754 N/A N/A 497.7101 N/A N/A N/A N/A N/A N/A N/A N/A 556.7234038 N/A N/A 542.7077546 N/A N/A 478.7362 N/A N/A 434.7867 N/A N/A Xenobiotics OH-PBDEs HBDE-4005S-CN Accustandards, Inc 6-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether (6-OH-BDE-047) 79755-43-4 C12H6Br4O2 497.7101 496.7023 175.53 0.31 520.69987 N/A N/A 496.7022754 N/A N/A 497.7101 N/A N/A N/A N/A N/A N/A N/A N/A 556.7234038 N/A N/A 542.7077546 N/A N/A 478.7362 N/A N/A 434.7867 N/A N/A Xenobiotics OH-PBDEs HBDE-4006S-CN Accustandards, Inc 2'-Hydroxy-2,3',4,5'-tetrabromodiphenyl ether (2'-OH-BDE-068) N/A C12H6Br4O2 497.7101 496.7023 176.07 0.14 520.69987 N/A N/A 496.7022754 N/A N/A 497.7101 N/A N/A N/A N/A N/A N/A N/A N/A 556.7234038 N/A N/A 542.7077546 N/A N/A 478.7362 N/A N/A 434.7867 N/A N/A Xenobiotics OH-PBDEs HBDE-5002S-CN Accustandards, Inc 6-Hydroxy-2,2',3,4,4'-pentabromodiphenyl ether (6-OH-BDE-085) N/A C12H5Br5O2 575.6206 574.6128 183.53 0.08 598.61037 N/A N/A 574.6127754 N/A N/A 575.6206 N/A N/A N/A N/A N/A N/A N/A N/A 634.6339038 N/A N/A 620.6182546 N/A N/A 556.6467 N/A N/A 512.6972 N/A N/A Xenobiotics OH-PBDEs HBDE-5007S-CN Accustandards, Inc 5'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether (5'-OH-BDE-099) N/A C12H5Br5O2 575.6206 574.6128 184.3 0.39 598.61037 N/A N/A 574.6127754 N/A N/A 575.6206 N/A N/A N/A N/A N/A N/A N/A N/A 634.6339038 N/A N/A 620.6182546 N/A N/A 556.6467 N/A N/A 512.6972 N/A N/A Xenobiotics OH-PBDEs HBDE-5006S-CN Accustandards, Inc 6'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether (6'-OH-BDE-099) 35162-01-7 C12H5Br5O2 575.6206 574.6128 183.27 0.06 598.61037 N/A N/A 574.6127754 N/A N/A 575.6206 N/A N/A N/A N/A N/A N/A N/A N/A 634.6339038 N/A N/A 620.6182546 N/A N/A 556.6467 N/A N/A 512.6972 N/A N/A Xenobiotics OH-PBDEs HBDE-5008S-CN Accustandards, Inc 3-Hydroxy-2,2',4,4',6-pentabromodiphenyl ether (3-OH-BDE-100) N/A C12H5Br5O2 575.6206 574.6128 181.73 0.06 598.61037 N/A N/A 574.6127754 N/A N/A 575.6206 N/A N/A N/A N/A N/A N/A N/A N/A 634.6339038 N/A N/A 620.6182546 N/A N/A 556.6467 N/A N/A 512.6972 N/A N/A Xenobiotics OH-PBDEs HBDE-5009S-CN Accustandards, Inc 4'-Hydroxy-2,2',4,5,5'-pentabromodiphenyl ether (4'-OH-BDE-101) N/A C12H5Br5O2 575.6206 574.6128 185.4 0.25 598.61037 N/A N/A 574.6127754 N/A N/A 575.6206 N/A N/A N/A N/A N/A N/A N/A N/A 634.6339038 N/A N/A 620.6182546 N/A N/A 556.6467 N/A N/A 512.6972 N/A N/A Xenobiotics PCBs C-028S Accustandards, Inc 23448 BZTYNSQSZHARAZ-UHFFFAOYSA-N 2,4,4'-Trichlorobiphenyl (PCB-28) 7012-37-5 C12H7Cl3 255.9613 236.9874 149.67 0.14 278.95107 N/A N/A 254.9534754 N/A N/A 255.9613 N/A N/A N/A N/A N/A N/A N/A N/A 314.9746038 N/A N/A 300.9589546 N/A N/A 236.9874 149.6667 0.1391 193.0379 N/A N/A Xenobiotics PCBs C-029S Accustandards, Inc 27960 VAHKBZSAUKPEOV-UHFFFAOYSA-N 2,4,5-Trichlorobiphenyl (PCB 29) 16606-02-3 C12H7Cl3 255.9613 236.9874 150.67 0.17 278.95107 N/A N/A 254.9534754 N/A N/A 255.9613 N/A N/A N/A N/A N/A N/A N/A N/A 314.9746038 N/A N/A 300.9589546 N/A N/A 236.9874 150.6667 0.1670 193.0379 N/A N/A Xenobiotics PCBs C-030S Accustandards, Inc 37247 MTLMVEWEYZFYTH-UHFFFAOYSA-N 2,4,6-Trichlorobiphenyl (PCB-30) 35693-92-6 C12H7Cl3 255.9613 236.9874 150.1 0.12 278.95107 N/A N/A 254.9534754 N/A N/A 255.9613 N/A N/A N/A N/A N/A N/A N/A N/A 314.9746038 N/A N/A 300.9589546 N/A N/A 236.9874 150.1 0.1154 193.0379 N/A N/A Xenobiotics PCBs 35599 Sigma-Aldrich 37248 HCWZEPKLWVAEOV-UHFFFAOYSA-N 2,2',5,5'-Tetrachlorobiphenyl (PCB 52) 35693-99-3 C12H6Cl4 289.9224 270.9461 156.7 0.36 312.91217 N/A N/A 288.9145754 N/A N/A 289.9224 N/A N/A N/A N/A N/A N/A N/A N/A 348.9357038 N/A N/A 334.9200546 N/A N/A 270.9485 156.6870 0.3649 226.999 N/A N/A Xenobiotics PCBs C-070S Accustandards, Inc 36186 KENZYIHFBRWMOD-UHFFFAOYSA-N 2,3',4',5-Tetrachlorobiphenyl (PCB-70) 32598-11-1 C12H6Cl4 289.9224 270.9484 155.63 0.15 312.91217 N/A N/A 288.9145754 N/A N/A 289.9224 N/A N/A N/A N/A N/A N/A N/A N/A 348.9357038 N/A N/A 334.9200546 N/A N/A 270.9485 155.6333 0.1484 226.999 N/A N/A Xenobiotics PCBs C-077S Accustandards, Inc 36187 UQMGJOKDKOLIDP-UHFFFAOYSA-N 3,3′,4,4′-Tetrachlorobiphenyl (PCB 77) 32598-13-3 C12H6Cl4 289.9224 270.9461 156.8 0.1 312.91217 N/A N/A 288.9145754 N/A N/A 289.9224 N/A N/A N/A N/A N/A N/A N/A N/A 348.9357038 N/A N/A 334.9200546 N/A N/A 270.9485 156.7875 0.09796 226.999 N/A N/A Xenobiotics PCBs C-081S Accustandards, Inc 51043 BHWVLZJTVIYLIV-UHFFFAOYSA-N 3,4,4',5-Tetrachlorobiphenyl (PCB-81) 70362-50-4 C12H6Cl4 289.9224 270.9484 158.57 0.07 312.91217 N/A N/A 288.9145754 N/A N/A 289.9224 N/A N/A N/A N/A N/A N/A N/A N/A 348.9357038 N/A N/A 334.9200546 N/A N/A 270.9485 158.5667 0.07282 226.999 N/A N/A Xenobiotics PCBs 31094 Sigma-Aldrich 37807 LAHWLEDBADHJGA-UHFFFAOYSA-N 2,2′,4,5,5′-Pentachlorobiphenyl (PCB 101) 37680-73-2 C12H5Cl5 323.8834 304.9061 162.6 0.07 346.87317 N/A N/A 322.8755754 N/A N/A 323.8834 N/A N/A N/A N/A N/A N/A N/A N/A 382.8967038 N/A N/A 368.8810546 N/A N/A 304.9095 162.5523 0.07142 260.96 N/A N/A Xenobiotics PCBs C-103S Accustandards, Inc 63086 PQHZWWBJPCNNGI-UHFFFAOYSA-N 2,2',4,5',6-Pentachlorobiphenyl (PCB-103) 60145-21-3 C12H5Cl5 323.8834 304.9095 160.7 0.14 346.87317 N/A N/A 322.8755754 N/A N/A 323.8834 N/A N/A N/A N/A N/A N/A N/A N/A 382.8967038 N/A N/A 368.8810546 N/A N/A 304.9095 160.7424 0.1445 260.96 N/A N/A Xenobiotics PCBs C-105S Accustandards, Inc 36188 WIDHRBRBACOVOY-UHFFFAOYSA-N 2,3,3',4,4'-Pentachlorobiphenyl (PCB-105) 32598-14-4 C12H5Cl5 323.8834 304.9095 161.63 0.04 346.87317 N/A N/A 322.8755754 N/A N/A 323.8834 N/A N/A N/A N/A N/A N/A N/A N/A 382.8967038 N/A N/A 368.8810546 N/A N/A 304.9095 161.6333 0.03572 260.96 N/A N/A Xenobiotics PCBs C-114S Accustandards, Inc 53036 SXZSFWHOSHAKMN-UHFFFAOYSA-N 2,3,4,4',5-Pentachlorobiphenyl (PCB-114) 74472-37-0 C12H5Cl5 323.8834 304.9095 162.13 0.04 346.87317 N/A N/A 322.8755754 N/A N/A 323.8834 N/A N/A N/A N/A N/A N/A N/A N/A 382.8967038 N/A N/A 368.8810546 N/A N/A 304.9095 162.1333 0.03561 260.96 N/A N/A Xenobiotics PCBs C-126S Accustandards, Inc 63090 REHONNLQRWTIFF-UHFFFAOYSA-N 3,3',4,4',5-Pentachlorobiphenyl (PCB-126) 57465-28-8 C12H5Cl5 323.8834 304.9095 164.43 0.04 346.87317 N/A N/A 322.8755754 N/A N/A 323.8834 N/A N/A N/A N/A N/A N/A N/A N/A 382.8967038 N/A N/A 368.8810546 N/A N/A 304.9095 164.4333 0.03511 260.96 N/A N/A Xenobiotics PCBs C-138S Accustandards, Inc 37035 RPUMZMSNLZHIGZ-UHFFFAOYSA-N 2,2′,3,4,4′,5′-Hexachlorobiphenyl (PCB 138) 35065-28-2 C12H4Cl6 357.84 338.8661 168 0.12 380.82977 N/A N/A 356.8321754 N/A N/A 357.84 N/A N/A N/A N/A N/A N/A N/A N/A 416.8533038 N/A N/A 402.8376546 N/A N/A 338.8661 167.9819 0.1246 294.9166 N/A N/A Xenobiotics PCBs C-156S Accustandards, Inc 38019 LCXMEXLGMKFLQO-UHFFFAOYSA-N 2,3,3',4,4',5-Hexachlorobiphenyl (PCB-156) 38380-08-4 C12H4Cl6 357.8444 338.8705 168.23 0.07 380.83417 N/A N/A 356.8365754 N/A N/A 357.8444 N/A N/A N/A N/A N/A N/A N/A N/A 416.8577038 N/A N/A 402.8420546 N/A N/A 338.8705 168.2333 0.0686 294.921 N/A N/A Xenobiotics PCBs C-167S Accustandards, Inc 40479 AZXHAWRMEPZSSV-UHFFFAOYSA-N 2,3',4,4',5,5'-Hexachlorobiphenyl (PCB-167) 52663-72-6 C12H4Cl6 357.8444 338.8705 167.83 0.07 380.83417 N/A N/A 356.8365754 N/A N/A 357.8444 N/A N/A N/A N/A N/A N/A N/A N/A 416.8577038 N/A N/A 402.8420546 N/A N/A 338.8705 167.8333 0.06880 294.921 N/A N/A Xenobiotics PCBs C-169S Accustandards, Inc 36231 ZHLICBPIXDOFFG-UHFFFAOYSA-N 3,3',4,4',5,5'-Hexachlorobiphenyl (PCB-169) 32774-16-6 C12H4Cl6 357.8444 338.8705 169.97 0.12 380.83417 N/A N/A 356.8365754 N/A N/A 357.8444 N/A N/A N/A N/A N/A N/A N/A N/A 416.8577038 N/A N/A 402.8420546 N/A N/A 338.8705 169.9667 0.1225 294.921 N/A N/A Xenobiotics PCBs C-189S Accustandards, Inc 38306 XUAWBXBYHDRROL-UHFFFAOYSA-N 2,3,3',4,4',5,5'-Heptachlorobiphenyl (PCB-189) 39635-31-9 C12H3Cl7 391.8054 372.8315 173.93 0.03 414.79517 N/A N/A 390.7975754 N/A N/A 391.8054 N/A N/A N/A N/A N/A N/A N/A N/A 450.8187038 N/A N/A 436.8030546 N/A N/A 372.8315 173.9333 0.03319 328.882 N/A N/A Xenobiotics PCBs C-190S Accustandards, Inc 38857 TYEDCFVCFDKSBK-UHFFFAOYSA-N 2,3,3',4,4',5,6-Heptachlorobiphenyl (PCB-190) 41411-64-7 C12H3Cl7 391.8054 372.8315 173.33 0.07 414.79517 N/A N/A 390.7975754 N/A N/A 391.8054 N/A N/A N/A N/A N/A N/A N/A N/A 450.8187038 N/A N/A 436.8030546 N/A N/A 372.8315 173.3333 0.06662 328.882 N/A N/A Xenobiotics PCBs C-193S Accustandards, Inc 633844 SSTJUBQGYXNFFP-UHFFFAOYSA-N 2,3,3',4',5,5',6-Heptachlorobiphenyl (PCB-193) 69782-91-8 C12H3Cl7 391.8054 372.8315 173.87 0.07 414.79517 N/A N/A 390.7975754 N/A N/A 391.8054 N/A N/A N/A N/A N/A N/A N/A N/A 450.8187038 N/A N/A 436.8030546 N/A N/A 372.8315 173.8667 0.06641 328.882 N/A N/A Xenobiotics PCBs C-194S Accustandards, Inc 37251 DTMRKGRREZAYAP-UHFFFAOYSA-N 2,2',3,3',4,4',5,5'-Octachlorobiphenyl (PCB-194) 35694-08-7 C12H2Cl8 425.7665 406.7925 180.33 0.03 448.75627 N/A N/A 424.7586754 N/A N/A 425.7665 N/A N/A N/A N/A N/A N/A N/A N/A 484.7798038 N/A N/A 470.7641546 N/A N/A 406.7926 180.3333 0.03202 362.8431 N/A N/A Xenobiotics PCBs C-195S Accustandards, Inc 91722 VXXBCDUYUQKWCK-UHFFFAOYSA-N 2,2',3,3',4,4',5,6-Octachlorobiphenyl (PCB-195) 74472-53-0 C12H2Cl8 425.7665 406.7925 178.03 0.03 448.75627 N/A N/A 424.7586754 N/A N/A 425.7665 N/A N/A N/A N/A N/A N/A N/A N/A 484.7798038 N/A N/A 470.7641546 N/A N/A 406.7926 178.0333 0.03243 362.8431 N/A N/A Xenobiotics PCBs C-202S Accustandards, Inc 16495 JPOPEORRMSDUIP-UHFFFAOYSA-N 2,2',3,3',5,5',6,6'-Octachlorobiphenyl (PCB-202) 2136-99-4 C12H2Cl8 425.7665 406.7925 176.9 0.06 448.75627 N/A N/A 424.7586754 N/A N/A 425.7665 N/A N/A N/A N/A N/A N/A N/A N/A 484.7798038 N/A N/A 470.7641546 N/A N/A 406.7926 176.9 0.05653 362.8431 N/A N/A Xenobiotics PCBs C-206S Accustandards, Inc 38411 JFIMDKGRGPNPRQ-UHFFFAOYSA-N 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl (PCB-206) 40186-72-9 C12H1Cl9 459.7275 440.7536 183.47 0.03 482.71727 N/A N/A 458.7196754 N/A N/A 459.7275 N/A N/A N/A N/A N/A N/A N/A N/A 518.7408038 N/A N/A 504.7251546 N/A N/A 440.7536 183.4667 0.03147 396.8041 N/A N/A Xenobiotics PCBs C-207S Accustandards, Inc 91648 YGDPIDTZOQGPAX-UHFFFAOYSA-N 2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl (PCB-207) 52663-79-3 C12H1Cl9 459.7275 440.7536 181.7 0.11 482.71727 N/A N/A 458.7196754 N/A N/A 459.7275 N/A N/A N/A N/A N/A N/A N/A N/A 518.7408038 N/A N/A 504.7251546 N/A N/A 440.7536 181.7 0.1101 396.8041 N/A N/A Xenobiotics PCBs C-208S Accustandards, Inc 40484 XIFFTDRFWYFAPO-UHFFFAOYSA-N 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl (PCB-208) 52663-77-1 C12H1Cl9 459.7275 440.7536 182.07 0.08 482.71727 N/A N/A 458.7196754 N/A N/A 459.7275 N/A N/A N/A N/A N/A N/A N/A N/A 518.7408038 N/A N/A 504.7251546 N/A N/A 440.7536 182.0667 0.08390 396.8041 N/A N/A Xenobiotics PCBs C-209S Accustandards, Inc 16318 ONXPZLFXDMAPRO-UHFFFAOYSA-N Decachlorobiphenyl (PCB 209) 2051-24-3 C12Cl10 493.68 474.7061 185.9 0.58 516.66977 N/A N/A 492.6721754 N/A N/A 493.68 N/A N/A N/A N/A N/A N/A N/A N/A 552.6933038 N/A N/A 538.6776546 N/A N/A 474.7061 185.8794 0.5784 430.7566 N/A N/A Xenobiotics OH-PBDEs BDE-017 Accustandards, Inc 14274807 VYBFILXLBMWOLI-UHFFFAOYSA-N 2,2',4-Tribromodiphenyl ether 147217-75-2 C12H7Br3O 403.8047 340.8813 160.63 0.07 426.79447 N/A N/A 402.7968754 N/A N/A 403.8047 N/A N/A N/A N/A N/A N/A N/A N/A 462.8180038 N/A N/A 448.8023546 N/A N/A 384.8308 N/A N/A 340.8813 160.6333 0.07188 Xenobiotics OH-PBDEs BDE-047 Accustandards, Inc 2,2',4,4'-Tetrabromodiphenyl ether 5436-43-1 C12H6Br4O 481.7152 418.7918 169.73 0.03 504.70497 N/A N/A 480.7073754 N/A N/A 481.7152 N/A N/A N/A N/A N/A N/A N/A N/A 540.7285038 N/A N/A 526.7128546 N/A N/A 462.7413 N/A N/A 418.7918 169.7333 0.03402 Xenobiotics OH-PBDEs BDE-066 Accustandards, Inc 15509893 DHUMTYRHKMCVAG-UHFFFAOYSA-N 2,3',4,4'-Tetrabromodiphenyl ether 189084-61-5 C12H6Br4O 481.7152 418.7918 170.3 0.1 504.70497 N/A N/A 480.7073754 N/A N/A 481.7152 N/A N/A N/A N/A N/A N/A N/A N/A 540.7285038 N/A N/A 526.7128546 N/A N/A 462.7413 N/A N/A 418.7918 170.3 0.10171 Xenobiotics OH-PBDEs BDE-077 Accustandards, Inc 13283771 RYGLOWMCGZHYRQ-UHFFFAOYSA-N 3,3',4,4'-Tetrabromodiphenyl ether 93703-48-1 C12H6Br4O 481.7152 418.7918 172.07 0.03 504.70497 N/A N/A 480.7073754 N/A N/A 481.7152 N/A N/A N/A N/A N/A N/A N/A N/A 540.7285038 N/A N/A 526.7128546 N/A N/A 462.7413 N/A N/A 418.7918 172.0667 0.03355 Xenobiotics OH-PBDEs BDE-085 Accustandards, Inc 2,2',3,4,4'-Pentabromodiphenyl ether 182346-21-0 C12H5Br5O 559.6257 496.7023 176.97 0.07 582.61547 N/A N/A 558.6178754 N/A N/A 559.6257 N/A N/A N/A N/A N/A N/A N/A N/A 618.6390038 N/A N/A 604.6233546 N/A N/A 540.6518 N/A N/A 496.7023 176.9667 0.06525 Xenobiotics OH-PBDEs BDE 100 Accustandards, Inc 154083 NSKIRYMHNFTRLR-UHFFFAOYSA-N 2,2',4,4’,6-Pentabromodiphenyl ether 189084-64-8 C12H5Br5O 559.6257 496.7023 175.37 0.03 582.61547 N/A N/A 558.6178754 N/A N/A 559.6257 N/A N/A N/A N/A N/A N/A N/A N/A 618.6390038 N/A N/A 604.6233546 N/A N/A 540.6518 N/A N/A 496.7023 175.3667 0.03292 Xenobiotics OH-PBDEs BDE-116 Accustandards, Inc 2,3,4,5,6-Pentabromodiphenyl ether 189084-65-9 C12H5Br5O 559.6257 496.7023 172 0 582.61547 N/A N/A 558.6178754 N/A N/A 559.6257 N/A N/A N/A N/A N/A N/A N/A N/A 618.6390038 N/A N/A 604.6233546 N/A N/A 540.6518 N/A N/A 496.7023 172 0 Xenobiotics OH-PBDEs BDE-128 Accustandards, Inc 2,2',3,3',4,4'-Hexabromodiphenyl ether 182677-28-7 C12H4Br6O 637.5362 574.6128 184.57 0.08 660.52597 N/A N/A 636.5283754 N/A N/A 637.5362 N/A N/A N/A N/A N/A N/A N/A N/A 696.5495038 N/A N/A 682.5338546 N/A N/A 618.5623 N/A N/A 574.6128 184.5667 0.08276 Xenobiotics OH-PBDEs BDE-138 Accustandards, Inc 2,2',3,4,4',5'-Hexabromodiphenyl ether N/A C12H4Br6O 637.5362 574.6128 184.87 0.08 660.52597 N/A N/A 636.5283754 N/A N/A 637.5362 N/A N/A N/A N/A N/A N/A N/A N/A 696.5495038 N/A N/A 682.5338546 N/A N/A 618.5623 N/A N/A 574.6128 184.8667 0.08263 Xenobiotics OH-PBDEs BDE-153 Accustandards, Inc 155166 RZXIRSKYBISPGF-UHFFFAOYSA-N 2,2',4,4’,5,5'-Hexabromodiphenyl ether 68631-49-2 C12H4Br6O 637.5362 574.6128 183.53 0.51 660.52597 N/A N/A 636.5283754 N/A N/A 637.5362 N/A N/A N/A N/A N/A N/A N/A N/A 696.5495038 N/A N/A 682.5338546 N/A N/A 618.5623 N/A N/A 574.6128 183.5333 0.51498 Xenobiotics OH-PBDEs BDE 154 Accustandards, Inc 15509898 VHNPZYZQKWIWOD-UHFFFAOYSA-N 2,2',4,4',5,6’-Hexabromodiphenyl ether 207122-15-4 C12H4Br6O 637.5362 574.6128 183.57 0.11 660.52597 N/A N/A 636.5283754 N/A N/A 637.5362 N/A N/A N/A N/A N/A N/A N/A N/A 696.5495038 N/A N/A 682.5338546 N/A N/A 618.5623 N/A N/A 574.6128 183.5667 0.11340 Xenobiotics OH-PBDEs BDE-183 Accustandards, Inc 15509899 ILPSCQCLBHQUEM-UHFFFAOYSA-N 2,2',3,4,4’,5',6-Heptabromodiphenyl ether 207122-16-5 C12H3Br7O 715.4467 652.5233 189.87 0.19 738.43647 N/A N/A 714.4388754 N/A N/A 715.4467 N/A N/A N/A N/A N/A N/A N/A N/A 774.4600038 N/A N/A 760.4443546 N/A N/A 696.4728 N/A N/A 652.5233 189.8678 0.18598 Xenobiotics OH-PBDEs BDE-190 Accustandards, Inc 2,3,3',4,4',5,6-Heptabromodiphenyl ether 189084-68-2 C12H3Br7O 715.4467 652.5233 191.03 0.03 738.43647 N/A N/A 714.4388754 N/A N/A 715.4467 N/A N/A N/A N/A N/A N/A N/A N/A 774.4600038 N/A N/A 760.4443546 N/A N/A 696.4728 N/A N/A 652.5233 191.0333 0.03022 Xenobiotics OH-PBDEs BDE-203 Accustandards, Inc 2,2',3,4,4',5,5'6-Octabromodiphenyl ether 337513-72-1 C12H2Br8O 793.3573 730.4338 195.7 0.05 816.34707 N/A N/A 792.3494754 N/A N/A 793.3573 N/A N/A N/A N/A N/A N/A N/A N/A 852.3706038 N/A N/A 838.3549546 N/A N/A 774.3834 N/A N/A 730.4339 195.7 0.05110 Xenobiotics OH-PBDEs BDE-206 Accustandards, Inc 2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether 63387-28-0 C12H1Br9O 871.2678 808.3443 202.77 0.06 894.25757 N/A N/A 870.2599754 N/A N/A 871.2678 N/A N/A N/A N/A N/A N/A N/A N/A 930.2811038 N/A N/A 916.2654546 N/A N/A 852.2939 N/A N/A 808.3444 202.7667 0.05695 Xenobiotics OH-PBDEs BDE-209 Accustandards, Inc 14410 WHHGLZMJPXIBIX-UHFFFAOYSA-N Decabromodiphenyl ether 1163-19-5 C12Br10O 949.1783 886.2549 205.23 0.2 972.16807 N/A N/A 948.1704754 N/A N/A 949.1783 N/A N/A N/A N/A N/A N/A N/A N/A 1008.191604 N/A N/A 994.1759546 N/A N/A 930.2044 N/A N/A 886.2549 205.2333 0.20286