Metabolite_name RefMet_name ms5047-2-1 ms5047-2-2 ms5047-2-3 ms5047-3-1 ms5047-3-2 ms5047-3-3 ms5047-1-1 ms5047-1-2 ms5047-1-3 Factors - Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M1 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status:Whole M2 medium Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) Sample Status: Whole unconditioned medium (Defined culture media, M199) 11-amino-undecanoic acid 11-Aminoundecanoic acid 13.1148 12.7419 11.8623 13.4809 13.3104 12.9047 14-Deacetylnudicauline 21.6613 22.4299 22.1569 16.6462 21.4130 21.7637 21.9773 21.7237 22.1238 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 14.3043 14.0914 14.2024 13.2098 13.5027 1^H-5alpha-Cholest-2-eno[3_2-b]indole 13.2891 13.9473 13.4846 20_21_21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1_3_5(10)_20-tetraen-17-ol 12.0800 11.5871 11.9777 11.7487 3-(7^-Methylthio)heptylmalic acid 13.3167 12.9481 12.7821 13.6822 13.7887 14.0632 14.3604 14.4755 14.7576 3-Buten-1-amine 3-Buten-1-amine 13.7879 13.0424 13.6684 14.5247 14.0930 14.6808 13.5130 13.6929 13.9859 3-Indolebutyric acid 3-Indolebutyric acid 11.2889 11.3691 11.4163 11.7223 11.5823 11.3614 4-Methylene-L-glutamine 4-Methylene-glutamine 17.0592 16.3648 17.1316 5-Acetylamino-6-formylamino-3-methyluracil 5-Acetylamino-6-formylamino-3-methyluracil 14.6404 13.9649 13.5562 14.6876 14.7820 14.5999 14.6258 14.8257 14.9523 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 5-Amino-1-Ribofuranosylimidazole-4-carboxyamide 15.6668 14.1132 14.9519 15.4031 15.8811 17.1212 17.4731 17.6207 17.8327 5-Aminopentanoic acid 5-Aminopentanoic acid 17.8611 18.2200 17.9690 17.9830 17.9307 18.0885 18.9701 19.0338 19.1603 5?-Deoxy-5?-(methylthio)adenosine 5'-Methylthioadenosine 16.2746 15.9026 15.6002 15.8464 15.8452 15.3009 5-Nitro-ortho-anisidine 2-Methoxy-5-nitroaniline 19.9302 17.0517 16.8581 20.2953 19.2673 19.6015 20.4880 19.9992 20.1785 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside 5-O-(Indol-3-ylacetyl)-myo-inositol D-galactoside 14.0159 12.9388 12.7061 14.0111 14.0383 13.8819 14.2116 14.4424 14.5851 5-O-Methylembelin 5-O-Methylembelin 12.8496 13.0018 5-O-Methylvisamminol 5-O-Methylvisamminol 11.7908 13.9276 13.6564 12.7822 6-Imino-5-oxocyclohexa-1_3-dienecarboxylate 19.8210 16.1792 16.0831 20.7316 19.3325 19.4082 20.4185 20.1744 20.1131 acetohydroxamic acid Acetohydroxamic acid 16.7837 16.0289 15.3660 17.0967 16.5002 Adenine Adenine 20.8057 19.9473 19.5503 20.5396 20.9968 21.1225 21.3802 21.7041 21.9414 ADMA Dimethylarginine 16.2524 13.5372 13.9936 16.4044 15.6517 15.1053 alpha_beta-Dihydroxyethyl-TPP 11.9281 11.5631 11.9177 11.6757 13.0550 13.8506 13.8544 14.1061 Amoxicillin Amoxicillin 12.6292 14.1906 13.8430 13.7158 14.3322 12.1581 13.1226 Amphibine B Amphibine B 12.5924 11.4231 Aridanin Aridanin 11.4919 11.9310 11.7618 Azatadine Azatadine 12.5579 12.1701 13.5032 12.2842 12.8119 12.4501 Bispyribac Bispyribac 14.6239 14.2840 13.8832 13.4617 Boschniakine Boschniakine 13.6536 13.3533 13.0926 13.4363 13.2974 Butyric acid Butyric acid 14.0076 13.7158 13.8832 13.8797 15.3681 14.0453 14.0508 13.7884 14.7394 Bz-Arg-OEt Bz-Arg-OEt 13.0491 12.0354 12.9678 13.5804 13.3792 13.7987 13.4183 13.9357 13.3115 ?-Caprolactam Epsilon-caprolactam 13.1155 13.4116 12.8032 12.5879 13.2543 Caylin-2 12.2612 11.7432 11.5821 11.9385 12.1155 12.2262 12.6200 cefoperazone Cefoperazone 11.8584 11.6587 11.3805 11.9926 11.7894 11.8921 12.2561 12.0741 12.0668 CerP(d18:1/18:0) CerP 18:1;O2/18:0 12.6833 13.8832 13.5856 CerP(d18:1/20:0) CerP 18:1;O2/20:0 13.9765 14.5968 14.1514 Chivosazole F 15.2779 14.9951 15.7495 15.2006 15.1841 14.9095 16.2056 16.3799 16.6580 Chlorophyll a Chlorophyll a 17.5588 16.9663 17.2159 17.3956 17.0234 16.4340 17.3463 Chlorophyllide b Chlorophyllide b 11.6248 11.4160 11.4066 Citiolone 15.3419 12.3228 12.5879 14.3198 16.2847 Clindamycin phosphate Clindamycin phosphate 15.6270 15.1933 15.7054 15.6068 15.5957 15.0822 16.2854 16.1680 16.0851 Colnelenic acid Colnelenic acid 13.5102 13.9062 Compound III(S) Compound III(S) 19.5806 19.3069 19.0761 19.4675 19.6802 19.9901 19.2196 19.4209 19.6437 Coumarin Coumarin 12.4811 12.5452 12.3110 12.1538 12.5509 12.6461 12.8849 Creatine Creatine 18.2769 14.9591 14.9886 18.4307 17.2239 17.1949 Creatinine Creatinine 14.4869 12.8217 12.6195 14.9887 14.5341 14.2596 Cyclopiazonic Acid alpha-Cyclopiazonic acid 14.0148 13.6128 13.4706 13.8762 13.5316 Cys Cys Ile Cys-Cys-Ile 14.9390 14.5973 14.5915 13.4149 13.9494 Cytarabine Cytarabine 16.0838 16.6331 14.5836 15.4570 Cytosine Cytosine 14.9352 11.4219 15.2552 16.1708 15.4853 Daunorubicin Daunorubicin 12.5458 12.6335 12.4335 12.1352 12.6344 Dehydrofalcarinone Dehydrofalcarinone 15.6450 17.1323 16.9463 20.0473 17.9433 17.3764 Deoxyadenosine Deoxyadenosine 13.5800 12.5898 11.4883 Deoxycytidine Deoxycytidine 15.1301 15.1746 13.8675 15.2031 DG(17:2(9Z_12Z)/20:5(5Z_8Z_11Z_14Z_17Z)/0:0)[iso2] DG 17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0* 14.3289 14.3520 13.2580 14.9683 14.1748 15.8729 12.7183 14.1021 14.2473 D-Glucosyldihydrosphingosine D-Glucosyldihydrosphingosine 12.5165 12.4462 12.3902 12.6933 12.8881 12.8325 12.2949 12.2862 12.4325 Dicyclohexyl phthalate Dicyclohexyl phthalate 11.7513 Digitoxigenin bisdigitoxoside 17.1343 16.6719 16.1456 17.0604 17.2330 17.0403 15.7112 16.2641 16.5483 Diglycolic acid 12.5514 12.2238 12.0769 12.2445 12.1583 12.7667 12.6665 Digoxigenin bisdigitoxoside 12.4741 14.0740 13.6457 14.5621 14.2470 14.7089 14.1209 14.0451 dIMP dIMP 13.3014 11.9978 11.4613 13.0098 13.1636 12.7306 12.8859 13.2155 13.5312 Dinor-PGD2 Dinor-PGD2 13.2807 13.6026 13.3825 12.7714 13.2562 Disulfiram Disulfiram 16.6255 16.4173 14.7062 17.0615 17.2750 13.4948 D-Proline D-Proline 14.4404 12.1715 14.3650 14.2395 13.9479 E3040 glucuronide 12.6319 11.5141 11.5820 12.9617 12.5514 12.8229 12.8383 12.8448 13.1208 Elloramycin A Elloramycin A 16.2083 16.3628 15.8304 16.6281 16.8371 12.0037 Enterochelin 15.6260 15.0434 Ergine 16.4783 15.5176 15.6590 15.2571 15.8390 Erythromycin B Erythromycin B 16.0517 15.7555 15.3506 16.0248 16.1128 16.1951 15.1519 15.3268 15.5309 Erythrono-1_4-lactone Erythrono-1,4-lactone 14.2453 13.4411 13.9677 14.4298 14.5646 14.7565 15.0720 15.3461 Ethanolamine Ethanolamine 16.6013 15.8800 15.0702 16.2002 16.2778 Fenbuconazole 13.9594 13.9008 14.2702 13.7829 14.2129 Ferroxamine Ferroxamine 11.3521 12.2695 11.8400 11.4798 11.5786 11.5395 Firocoxib 15.8836 15.4848 15.6551 16.1122 15.8452 16.5016 16.6461 16.5214 16.4680 FKGK 11 13.1278 11.9944 12.9895 13.0359 Fortimicin A Astromicin 13.7140 13.6755 13.0329 14.1274 14.0941 13.9397 13.4953 13.3800 13.2882 Fraxin Fraxin 18.0503 17.8082 17.2886 17.7101 16.2902 16.0661 17.9359 17.3333 17.5713 Gal?1-3Gal?1-4GlcNAc?-Sp 12.0588 13.0644 12.9752 12.2587 11.3095 13.3463 12.1683 12.5762 Glafenine Glafenine 14.1551 12.0788 13.2165 13.4204 11.4000 11.5010 Gln Asn Glu Gln-Asn-Glu 15.9519 14.5719 14.3142 15.9844 15.7521 15.5643 15.9030 16.0301 16.2914 Gln Glu Lys Gln-Glu-Lys 14.0668 14.4657 Glucocerebrosides 12.0248 12.2480 12.8831 12.7240 12.7145 13.2503 11.4322 12.6489 11.9226 Glucosylceramide (d18:1/18:0) GlcCer 18:1;O2/18:0 13.3381 13.1375 13.2874 13.6324 13.1392 13.2301 13.1028 Glu Met Trp Glu-Met-Trp 14.5615 13.9092 15.7893 13.0096 13.8673 14.8416 13.9471 13.4763 11.9479 Gly Lys Phe Gly-Lys-Phe 13.1425 11.8944 13.1207 13.8433 13.6326 14.0478 13.5072 14.0858 13.4122 Guanidinosuccinic Acid Guanidinosuccinic acid 16.5816 15.7093 15.5351 16.7160 17.0801 16.5184 17.2270 17.2255 17.8406 Guanine Guanine 15.0562 17.1943 17.5385 17.8145 Gymnemic acid I Gymnemic acid I 13.7260 13.2431 12.4660 13.6879 13.7298 13.3099 12.4808 12.6737 12.9278 gypsogenin 3-O-rhamnosylglucosiduronic acid Gypsogenin 3-O-rhamnosylglucosiduronic acid 12.0255 11.8673 12.2607 11.7304 11.3992 12.2773 11.8766 11.5936 Haplanthin Haplanthin 12.5973 12.7981 12.4233 11.6677 12.6598 12.6257 12.4924 12.3194 12.8593 Harpagoside Harpagoside 19.5428 20.6678 20.4471 11.7520 19.7461 18.6482 20.7781 19.3236 20.0336 Helilandin B Helilandin B 16.5979 13.5243 13.4544 17.4606 16.1847 16.2518 17.1553 16.6436 17.0638 Hexazinone 14.0028 13.8452 12.9512 13.8713 14.2182 14.8371 14.7796 15.0436 15.2985 His-Thr-OH 12.8158 11.9156 11.6437 12.8851 13.0167 12.7702 13.0002 13.1701 13.3094 Homoserine lactone Homoserine lactone 15.7398 14.6911 12.6347 16.2625 15.4516 15.2804 16.2297 16.2048 16.7176 Hydroxytetrabenazine glucuronide 12.8206 12.1601 14.0638 11.7094 12.2835 13.2739 12.0434 11.8042 (-)-Hygroline Hygroline 17.0462 16.2323 14.7254 17.2668 17.2432 16.5534 Hypoxanthine Hypoxanthine 17.6867 16.8875 16.5977 17.0621 17.4756 17.4531 17.7829 18.1594 18.4176 ICI 164384 13.4957 13.6974 13.2856 Ingenol 3_20-dibenzoate Ingenol 3,20-dibenzoate 12.9513 12.5224 12.3402 13.6871 13.3737 14.0798 14.5451 14.7119 15.0515 Ins-1-P-Cer(t18:0/26:0) 12.7288 12.8020 12.6030 Isoalangiside Isoalangiside 12.1810 11.7088 12.1780 12.0554 Isobutyronitrile Isobutyronitrile 13.6915 12.4597 11.6872 13.7201 14.1704 14.1377 14.0574 14.5450 14.9749 Isoprene Isoprene 20.4403 19.2451 18.8680 20.4048 20.2740 20.1669 20.4441 20.5893 20.9135 Istamycin C 13.2271 11.8209 13.0542 14.0565 13.7948 13.9033 13.5665 14.1565 13.3160 Istamycin C1 19.1835 18.7935 18.4074 19.0716 19.2858 19.3450 18.5751 18.7633 19.0345 IU1 11.3473 11.6824 Jadomycin B Jadomycin B 12.1472 15.0881 13.7856 13.6222 13.6323 JWH 018 4-hydroxyindole metabolite 16.0990 14.7205 14.1553 11.9049 Khellin Khellin 13.7748 13.4900 13.3856 13.4742 13.6463 13.4198 Kinetin Riboside 13.0307 13.6052 13.0300 12.5419 13.6617 15.2087 14.9208 14.7292 14.9893 Labriformidin 12.9629 13.2913 13.2954 12.4087 12.4542 13.8638 13.5091 13.1639 LacCer(d18:0/26:0) LacCer 18:0;O2/26:0 11.5071 Lankacidin C 14.9461 13.9735 13.7268 15.0115 15.0465 14.9761 15.2380 15.3699 15.5480 Leoidin Dimethyl Ether 11.7232 11.6225 13.5171 13.9681 13.8887 13.2753 Leu Cys Phe Leu-Cys-Phe 15.0244 13.7830 13.9003 14.0325 13.6407 Linoleoyl Ethanolamide Linoleoyl-EA 11.4793 12.3342 11.6939 L-Isoleucine Isoleucine 20.0362 19.0320 18.6609 19.8734 19.8679 19.6877 19.8922 20.2002 20.4545 Lithocholic acid taurine conjugate Taurolithocholic acid 11.3902 12.1226 11.9639 12.1435 12.0355 12.4799 11.9844 L-Leucine Leucine 19.5397 18.3454 18.0198 19.5286 19.3966 19.2790 19.6105 19.7224 20.0754 Lucidine B Lucidine B 12.9026 13.2688 12.5982 Luteolin 7_3^-digalacturonide Luteolin 7,3'-digalacturonide 12.0050 12.6423 12.1492 Lys Cys Asn Lys-Cys-Asn 15.1103 15.0780 16.1434 14.3828 14.9504 14.5857 15.6003 15.8457 15.7546 Lys Ser Lys Lys-Ser-Lys 12.5879 12.7522 12.8834 12.6179 12.7173 12.5289 12.1032 12.3267 12.5830 Lys Tyr Ile Lys-Tyr-Ile 11.8796 12.1852 12.1219 11.9556 Lys Val Lys Lys-Val-Lys 12.9140 12.7883 13.0570 13.2645 12.4931 Malyngamide J 18.0945 17.5834 16.9792 18.0232 18.1484 17.8849 17.0275 17.1825 17.4769 Medermycin 12.5923 11.7000 11.7026 12.7027 12.6492 12.7787 12.7223 12.8311 13.0226 Met Arg Met-Arg 17.3773 15.1956 14.6305 14.9675 Methoprene (S) Methoprene 12.3399 15.3783 15.1299 15.7893 methyl 10_12_13_15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 11.4786 11.3877 13.1556 13.1816 12.8101 ?-Methyltryptamine (AMT) 15.3656 12.9678 15.9388 14.4917 14.7474 15.4683 14.7241 15.6680 Met-Trp-OH 16.1721 14.2804 13.8946 16.2951 15.6979 12.3392 MG(0:0/22:0/0:0) MG 0:0/22:0/0:0* 12.1415 12.3444 12.4869 12.7994 12.3393 12.4121 MID42085:(6RS)-6_19-epidioxy-24_24-difluoro-25-hydroxy-6_19-dihydrovitamin D3 / (6RS)-6_19-epidioxy- 11.4263 11.7679 11.3767 11.6829 11.7270 11.7229 MID42333:24_24-difluoro-1?_25-dihydroxy-26_27-dimethylvitamin D3 / 24_24-difluoro-1?_25-dihydroxy-26 12.2072 12.9746 12.0490 MID42395:26_27-diethyl-1?_25-dihydroxy-22-thiavitamin D3 / 26_27-diethyl-1?_25-dihydroxy-22-thiachol 11.4625 11.4094 11.8482 11.4446 MID42466:11?-(4-dimethylaminophenyl)-1?_25-dihydroxyvitamin D3 / 11?-(4-dimethylaminophenyl)-1?_25-d 13.3716 14.0131 13.3287 Myricetin 3-glucuronide Myricetin 3-glucuronide 14.3870 14.0979 14.1728 13.5269 13.4261 14.0223 N-(2-hydroxyethyl)henicosanamide 12.7061 11.9862 N-(3-pyridyl)-Indomethacin amide 17.3129 16.6584 16.3860 17.2803 17.3562 17.0051 17.3856 17.5084 17.6700 N4-Acetylsulfadoxine N4-Acetylsulfadoxine 13.9530 14.5815 14.4034 14.6411 14.8440 12.8118 N-acyl capnines 13.1737 13.1631 13.0134 Naloxone-3-glucuronide 12.4932 12.8212 12.8581 11.8602 12.0486 13.3729 12.8718 12.6268 Nap-Trp-OH 13.3347 12.9313 12.1287 13.4446 13.2110 Neobanone Neobanone 16.6360 18.5088 18.6763 16.6595 16.9230 16.2019 16.0355 16.6254 16.4630 Neopinone Neopinone 13.7717 14.6222 13.9450 12.2663 Netilmicin Netilmicin 18.8314 18.3427 17.8080 18.7351 18.9102 18.7861 18.0533 18.2121 18.5166 Neu5Ac?2-6GalNAc?-Thr 12.1665 12.2106 12.1288 12.7419 N-Formylmethionylphenylalanine 13.8643 11.5320 11.6568 14.0273 12.9785 Niacinamide Niacinamide 14.6000 14.0995 13.5641 13.2060 14.1602 13.6272 13.1607 13.1482 13.3238 Nitrothal-isopropyl 17.2307 16.7280 16.7632 16.6449 16.3156 16.5870 Nizatidine Nizatidine 14.3386 14.6430 14.5900 N-methylundec-10-enamide 13.8419 13.6929 14.1612 13.6438 13.7335 13.8156 13.3460 13.4012 13.5265 N_N-Dimethyltryptamine (DMT) Dimethyltryptamine 15.3770 13.3969 15.9315 13.7934 15.4976 14.8986 14.1095 14.9998 n-Pentadecylamine N-Pentadecylamine 13.9218 14.3600 NS 1619 NS 1619 12.6763 12.2919 11.8031 12.7333 12.7926 12.6808 12.6192 12.7571 12.8615 Oleoyl-EA(d2) Oleoyl-EA 12.7102 12.7608 Orizabin Orizabin 16.3408 15.7747 15.4243 16.8501 16.1696 13.9310 Orlistat Orlistat 11.4455 12.1611 11.2969 12.3733 11.4593 11.5851 Ornaline Nopalinic acid 14.1274 13.5989 13.3688 14.1491 14.0866 Ouabain Ouabain 12.4135 16.1049 12.7783 13.8280 13.8688 12.6569 Oxolucidine B Oxolucidine B 13.3445 12.4290 13.0490 Oxotolrestat glucuronide 12.7313 11.5774 11.3691 12.7084 12.5322 12.5211 12.8281 13.0337 13.4709 Paraldehyde Paraldehyde 14.6851 14.4247 14.2979 14.4805 14.6608 15.2026 14.6331 14.8590 15.1545 Parillin Parillin 11.5610 11.6251 11.3548 Patuletin 3-(6^^-(E)-feruloylglucoside) Patuletin 3-(6''-(E)-feruloylglucoside) 13.6911 12.9076 12.7109 14.0430 13.7575 PE(14:0/22:2(13Z_16Z)) PE 14:0/22:2(13Z,16Z)* 15.2728 15.4257 15.4645 13.2904 15.2056 15.0441 15.4289 15.5321 15.4762 PE(17:1(9Z)/18:0) PE 17:1(9Z)/18:0* 12.9752 13.4618 12.8819 PE(17:2(9Z_12Z)/20:0) PE 17:2(9Z,12Z)/20:0* 13.5786 13.7216 13.7047 Pencycuron Pencycuron 14.6886 13.6578 13.4884 14.8243 14.9007 14.7043 14.9446 15.0261 15.4640 Penicillin G Penicillin G 17.9457 15.5586 15.6535 18.2247 17.6191 16.2002 Penicilloic G acid 18.0837 16.2222 15.7859 17.8771 17.3948 13.7231 PE-NMe(18:0/18:0)[U] PE-NMe (18:0/18:0)* 14.5264 15.2510 14.9671 PE(O-16:0/17:0) PE O-16:0/17:0 13.4353 13.4762 13.0623 PE(P-16:0/19:0) PE P-16:0/19:0 14.7808 15.3112 14.9641 PE(P-18:1(11Z)/15:0) PE P-18:1(11Z)/15:0* 13.2242 13.4788 13.0332 Peucenin 13.2265 13.1185 13.2986 13.7066 13.9359 14.3501 13.4460 12.7133 13.8538 PG(20:5(5Z_8Z_11Z_14Z_17Z)/0:0) PG 20:5(5Z,8Z,11Z,14Z,17Z)/0:0* 15.6903 15.7579 16.1767 15.4515 16.1977 16.4819 16.3191 16.5854 16.2820 Phaseolotoxin Phaseolotoxin 13.3665 12.3668 12.1484 13.3246 13.3370 13.2941 13.5708 13.7685 14.0070 Phe4Cl-His-OH 11.3853 11.3663 12.3049 12.7557 13.1911 12.8759 Phenylacetylglycine Phenylacetylglycine 17.4243 17.4957 16.7889 17.4186 17.2096 14.0361 Phenylbutyrylglutamine Phenylbutyrylglutamine 16.2860 16.1675 14.7975 17.2152 15.7084 15.7824 16.9337 16.6699 16.9522 Phenylpyruvic acid Phenylpyruvic acid 17.3791 16.1012 15.8154 17.3836 17.1802 17.0472 17.2681 17.4920 17.8480 Phosphatidyl glycerol sn-Glycero-3-phosphoglycerol 14.7109 14.9933 13.7043 14.8479 Phosphinothricin Phosphinothricin 12.6439 12.7719 12.8374 13.4315 p-Hydroxypropoxyphene 12.1637 13.0473 12.7041 13.1837 12.7151 12.6503 13.2816 PI(19:1(9Z)/0:0) PI 19:1(9Z)/0:0* 13.4307 12.8808 12.1217 13.3709 13.6435 13.2401 12.3427 12.5553 12.7551 PI(20:4(5Z_8Z_11Z_14Z)/0:0) PI 20:4(5Z,8Z,11Z,14Z)/0:0* 12.7721 11.7632 12.9891 13.7461 13.6684 12.9274 12.3634 12.2786 11.4777 Piperidine Piperidine 20.5762 19.5730 19.2272 20.4180 20.3956 20.2314 20.4324 20.7382 20.9965 Pirimicarb Pirimicarb 19.8792 19.6802 19.5792 19.7256 20.0134 20.4583 19.8317 20.0611 20.3303 Pratensin A Pratensin A 12.8371 15.5546 12.9918 13.2941 12.9477 12.1079 Prorepensin Prorepensin 13.2527 13.8998 11.7863 13.6280 12.9863 13.6463 14.3986 14.0380 14.1748 Prothioconazole 12.8343 13.4667 13.5418 12.3829 12.8918 15.5220 15.0136 14.6216 14.9518 PS(12:0/14:0) PS 12:0/14:0* 17.6026 17.1399 16.6197 17.5325 17.6857 17.5159 16.1977 16.7548 17.0115 PS(15:1(9Z)/14:1(9Z)) PS 15:1(9Z)/14:1(9Z)* 11.5372 12.1076 11.9868 11.7317 11.4741 11.7285 11.4762 PS(18:1(9Z)/16:1(9Z)) PS 18:1(9Z)/16:1(9Z)* 14.1024 14.7096 14.5851 PS(18:3(6Z_9Z_12Z)/19:1(9Z)) PS 18:3(6Z,9Z,12Z)/19:1(9Z)* 12.9876 13.4682 13.5339 13.2172 13.4200 13.3270 13.6304 13.6515 13.6849 PS(20:0/20:1(11Z)) PS 20:0/20:1(11Z)* 14.0815 14.6277 14.3230 PS(20:1(11Z)/0:0) PS 20:1(11Z)/0:0 13.0734 13.0379 12.9414 12.2896 12.0732 12.9594 12.8052 PS(22:0/20:2(11Z_14Z)) PS 22:0/20:2(11Z,14Z)* 13.8760 14.3713 14.0849 PS(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/19:0) PS 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0* 11.5988 11.8998 11.6518 11.8432 12.1105 12.3552 11.3100 11.3292 Pseudopelletierine psi-Pelletierine 13.2023 13.9667 14.6499 13.8319 13.2741 14.7163 12.5145 12.0020 13.1224 PS(O-16:0/12:0) PS O-16:0/12:0 12.9456 13.2222 12.7532 PS(O-16:0/13:0) PS O-16:0/13:0 11.8114 12.3627 11.6743 PS(O-16:0/20:1(11Z)) PS O-16:0/20:1(11Z) 12.4383 12.9663 12.1917 PS(O-16:0/22:0) PS O-16:0/22:0 14.2840 15.1614 14.2007 PS(O-18:0/12:0) PS O-18:0/12:0 14.3645 14.9049 14.4318 PS(P-16:0/22:1(11Z)) PS P-16:0/22:1(11Z)* 13.2966 13.8257 13.4387 PS(P-20:0/17:1(9Z)) PS P-20:0/17:1(9Z)* 14.6649 15.3422 15.5962 12.3133 14.7353 14.5396 14.9607 15.0589 15.0036 Pyrroline hydroxycarboxylic acid Pyrroline hydroxycarboxylic acid 20.3054 17.1544 16.8775 20.9165 19.9553 19.7958 20.7472 20.7890 21.2922 Pyrromycin Pyrromycin 11.5396 11.6115 11.9522 Quercetin 3-(6^^-malonylglucoside)-7-glucoside 15.4510 14.4963 14.3210 15.5987 15.1474 Queuine Queuine 14.0861 13.2382 13.6733 Rescinnamine Rescinnamine 13.3087 13.4483 13.2348 13.3602 13.1661 13.3558 13.6732 13.8361 14.0068 Rifamycin S 12.4068 11.9365 11.7159 13.3062 12.5810 13.6897 14.1093 14.3030 14.5636 Sannamycin A 13.0444 13.0701 13.9727 13.4134 13.8927 13.2075 14.0979 13.1735 Sarcosine Sarcosine 16.3789 14.1116 13.4078 15.3043 15.7133 15.5962 Sativic acid Sativic acid 12.5077 13.3090 12.6424 Septentriodine Septentriodine 14.8117 16.1478 15.6004 14.7867 14.1314 15.3571 14.2702 15.2282 Serotonin Serotonin 13.7654 12.6790 12.4400 13.6955 13.5441 sn-glycero-3-Phosphoethanolamine sn-Glycero-3-phosphoethanolamine 14.3133 14.1274 13.8635 14.0232 Spectinomycin adenylate 17.7670 18.4986 18.1355 18.3407 16.3919 16.6536 18.7409 18.0931 18.4374 Spheroidene Spheroidene 13.1203 12.9997 12.4943 13.1628 13.2085 Sphingofungin D Sphingofungin D 12.6348 13.4194 13.7141 12.7104 13.6903 Streptidine Streptidine 15.1921 16.8370 16.1939 16.7744 16.9307 14.5702 Streptomycin Streptomycin 14.1015 14.0478 13.7197 14.2003 14.3831 14.3020 13.3862 Sulfamerazine Sulfamerazine 13.9069 12.2091 13.6573 13.0944 13.5365 13.5274 13.7559 13.7510 Symlandine Symlandine 12.0476 11.7710 12.1594 THTC Tetrahydrothiophene-2-carboxylic acid 17.1834 15.9891 15.6652 17.2167 17.0188 16.9011 17.1171 17.2702 17.5822 Tributyl phosphate Tributyl phosphate 13.7284 14.0144 13.6267 13.4097 13.4207 13.9039 13.4696 13.2074 13.5124 Tricetin 3^-methyl ether 7_5^-diglucuronide 12.1786 12.2128 12.0647 Trichotomine Trichotomine 11.8539 11.9340 Trimethylamine Trimethylamine 13.6951 12.6537 14.2877 14.6666 14.6091 13.6717 14.0615 14.3190 Trp-Lys-OH 16.0694 14.8673 13.7241 15.0467 Tyr Asp His Tyr-Asp-His 12.1561 12.9050 12.8816 13.2789 Tyr Glu Glu Tyr-Glu-Glu 14.7081 14.1625 13.9772 15.3131 15.1421 15.5830 15.9743 16.1252 16.4518 Tyrphostin B44 (-) 21.0015 19.0178 19.3894 21.8564 20.5105 19.1034 Tyr Thr Lys Tyr-Thr-Lys 14.9044 15.2122 14.5372 14.6868 15.1336 14.6378 14.1686 14.3060 13.9978 Tyr Val Phe Tyr-Val-Phe 11.4123 11.5846 11.8898 11.4471 11.5143 11.7861 11.4426 11.4398 UDP-N-acetylmuraminate UDP-N-acetylmuramic acid 12.6733 12.2267 12.3379 Uscharidin 11.5694 12.5522 12.4382 11.6051 12.5208 11.4698 11.8967 V-PYRRO/NO 16.3597 17.2679 15.4418 15.3771 15.6743 Yamogenin 3-O-neohesperidoside 13.6026 13.2559 12.8435 13.6050 13.7789 13.6612 12.5973 12.8689 13.1219