#METABOLOMICS WORKBENCH leirong_20161023_222826 DATATRACK_ID:767 STUDY_ID:ST000497 ANALYSIS_ID:AN000763 PROJECT_ID:PR000374 VERSION 1 CREATED_ON November 30, 2016, 8:36 am #PROJECT PR:PROJECT_TITLE Metabolomic analysis of Cucumber mosaic virus-infected tobacco plants PR:PROJECT_TYPE LC-MS & GC-MS analysis PR:PROJECT_SUMMARY CMV-infected-Nicotiana tabacum plant with six distinct symptoms, i.e. vein PR:PROJECT_SUMMARY clearing, mosaic, chlorosis, partial green recovery, complete green recovery and PR:PROJECT_SUMMARY secondary mosaic were analyzed by LC-MS and GC-MS. PR:INSTITUTE Chinese Academy of Inspection and Quarantine PR:DEPARTMENT Institute of Plant Quarantine of China PR:LAST_NAME Lei PR:FIRST_NAME Rong PR:ADDRESS Rong Hua Nan Lu 11,, Yizhuang, Beijing, Beijing, 100176, China PR:EMAIL leirong2009@gmail.com PR:PHONE 86-10-53897620 PR:FUNDING_SOURCE National Natural Science Foundation of China (21305131) #STUDY ST:STUDY_TITLE M-CMV infected Nicotiana tabacum ST:STUDY_TYPE LC-MS & GC-MS ST:STUDY_SUMMARY M-CMV-infected N. tabacum plants with six symptoms (vein clearing, mosaic, ST:STUDY_SUMMARY chlorosis, partial green recovery, complete green recovery and secondary mosaic) ST:STUDY_SUMMARY were analyzed by LC-MS & GC-MS. In addition, the pathogenesis biomarker might be ST:STUDY_SUMMARY found by this untargeted global metabolomic analysis. ST:INSTITUTE Chinese Academy of Inspection and Quarantine ST:DEPARTMENT Institute of Plant Quarantine of China ST:LAST_NAME Lei ST:FIRST_NAME Rong ST:ADDRESS Rong Hua Nan Lu 11, Yi Zhuang, Beijing, China ST:EMAIL leirong2009@gmail.com ST:PHONE 86-10-53897620 #SUBJECT SU:SUBJECT_TYPE LC-MS & GC-MS SU:SUBJECT_SPECIES Nicotiana tabacum SU:TAXONOMY_ID 4097 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Plant V-11 Treatment:Infected | Sample_description:vein clearing Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant V-12 Treatment:Infected | Sample_description:vein clearing Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant V-21 Treatment:Infected | Sample_description:vein clearing Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant V-22 Treatment:Infected | Sample_description:vein clearing Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant M-11 Treatment:Infected | Sample_description:mosaic Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant M-12 Treatment:Infected | Sample_description:mosaic Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant M-21 Treatment:Infected | Sample_description:mosaic Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant M-22 Treatment:Infected | Sample_description:mosaic Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant W-11 Treatment:Infected | Sample_description:white chlorosis Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant W-12 Treatment:Infected | Sample_description:white chlorosis Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant W-21 Treatment:Infected | Sample_description:white chlorosis Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant W-22 Treatment:Infected | Sample_description:white chlorosis Subject_species=Nicotiana tabacum; Time_Point=3; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RI-11 Treatment:Infected | Sample_description:patial green recovery Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RI-12 Treatment:Infected | Sample_description:patial green recovery Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RI-21 Treatment:Infected | Sample_description:patial green recovery Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RI-22 Treatment:Infected | Sample_description:patial green recovery Subject_species=Nicotiana tabacum; Time_Point=4; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RF-11 Treatment:Infected | Sample_description:complete green recovery Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RF-12 Treatment:Infected | Sample_description:complete green recovery Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RF-21 Treatment:Infected | Sample_description:complete green recovery Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RF-22 Treatment:Infected | Sample_description:complete green recovery Subject_species=Nicotiana tabacum; Time_Point=5; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant ML-11 Treatment:Infected | Sample_description:secondary mosaic Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant ML-12 Treatment:Infected | Sample_description:secondary mosaic Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant ML-21 Treatment:Infected | Sample_description:secondary mosaic Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant ML-22 Treatment:Infected | Sample_description:secondary mosaic Subject_species=Nicotiana tabacum; Time_Point=6; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant VC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant VC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant VC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant VC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant MC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant MC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant MC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant MC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant WC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant WC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant WC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant WC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RIC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RIC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RIC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RIC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RFC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RFC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant RFC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant RFC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=1; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant MLC-11 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant MLC-12 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=1 SUBJECT_SAMPLE_FACTORS Plant MLC-21 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 SUBJECT_SAMPLE_FACTORS Plant MLC-22 Treatment:control | Sample_description:- Subject_species=Nicotiana tabacum; Time_Point=2; Run_Day=2 #COLLECTION CO:COLLECTION_SUMMARY LC-MS & GC-MS #TREATMENT TR:TREATMENT_SUMMARY Nicotiana tabacum (White Burley) plants were inoculated by M-CMV infected TR:TREATMENT_SUMMARY plants. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared using the automated MicroLab STAR® system (Hamilton SP:SAMPLEPREP_SUMMARY Company, Salt Lake City, UT). A 6-mg quantity of each lyophilized leaf sample SP:SAMPLEPREP_SUMMARY was thawed on ice and extracted using the automated MicroLab STAR system in 400 SP:SAMPLEPREP_SUMMARY ?L of methanol (LC-MS Ultra CHROMASOLV®, Riedel-de Ha?n) containing recovery SP:SAMPLEPREP_SUMMARY standards. The samples were prepared using a proprietary series of organic and SP:SAMPLEPREP_SUMMARY aqueous extractions to remove the protein fraction while maximizing the recovery SP:SAMPLEPREP_SUMMARY of small molecules. The resulting extract was divided into two fractions; one SP:SAMPLEPREP_SUMMARY for analysis by liquid chromatography (LC) and one for analysis by gas SP:SAMPLEPREP_SUMMARY chromatography (GC). The samples were placed briefly on a TurboVap® (Zymark) to SP:SAMPLEPREP_SUMMARY remove the organic solvent. Each sample was then frozen and dried under vacuum, SP:SAMPLEPREP_SUMMARY followed by preparation for either LC/MS or GC/MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:INSTRUMENT_NAME spectrometer CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo LTQ MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized scale MS_METABOLITE_DATA_START Samples V-11 V-12 V-21 V-22 M-11 M-12 M-21 M-22 W-11 W-12 W-21 W-22 RI-11 RI-12 RI-21 RI-22 RF-11 RF-12 RF-21 RF-22 ML-11 ML-12 ML-21 ML-22 VC-11 VC-12 VC-21 VC-22 MC-11 MC-12 MC-21 MC-22 WC-11 WC-12 WC-21 WC-22 RIC-11 RIC-12 RIC-21 RIC-22 RFC-11 RFC-12 RFC-21 RFC-22 MLC-11 MLC-12 MLC-21 MLC-22 Factors Treatment:Infected | Sample_description:vein clearing Treatment:Infected | Sample_description:vein clearing Treatment:Infected | Sample_description:vein clearing Treatment:Infected | Sample_description:vein clearing Treatment:Infected | Sample_description:mosaic Treatment:Infected | Sample_description:mosaic Treatment:Infected | Sample_description:mosaic Treatment:Infected | Sample_description:mosaic Treatment:Infected | Sample_description:white chlorosis Treatment:Infected | Sample_description:white chlorosis Treatment:Infected | Sample_description:white chlorosis Treatment:Infected | Sample_description:white chlorosis Treatment:Infected | Sample_description:patial green recovery Treatment:Infected | Sample_description:patial green recovery Treatment:Infected | Sample_description:patial green recovery Treatment:Infected | Sample_description:patial green recovery Treatment:Infected | Sample_description:complete green recovery Treatment:Infected | Sample_description:complete green recovery Treatment:Infected | Sample_description:complete green recovery Treatment:Infected | Sample_description:complete green recovery Treatment:Infected | Sample_description:secondary mosaic Treatment:Infected | Sample_description:secondary mosaic Treatment:Infected | Sample_description:secondary mosaic Treatment:Infected | Sample_description:secondary mosaic Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- Treatment:control | Sample_description:- 1-linolenoylglycerophosphocholine (18:3n3)* 1.9646 1.4363 0.5701 2.1199 0.3349 0.3349 1.3613 1.0201 1.1911 1.7740 1.3488 1.2599 1.0088 0.6254 1.0000 1.1830 0.9802 2.0167 1.6352 1.1047 0.3349 0.6225 0.3349 0.5228 0.9912 0.9611 0.5512 0.6495 0.3349 0.3349 0.4893 0.3349 0.9301 0.3349 0.3377 1.2661 0.3349 0.3349 0.5513 0.5168 0.3349 0.3349 1.2626 0.3349 0.3349 0.3349 0.7599 0.3349 1-linoleoylglycerophosphocholine (18:2n6) 5.7894 3.1779 1.3667 3.1506 0.1976 0.4099 1.2150 0.7713 1.2704 1.9451 1.5417 1.8103 3.1512 0.5403 1.0225 2.6365 2.6530 1.7742 3.0623 2.1060 0.4472 0.5477 0.3292 0.4068 1.1282 1.8114 0.6466 0.8855 0.4419 0.4279 0.4040 0.3865 1.9208 0.3325 0.6963 1.7885 0.8718 0.1976 0.9775 0.6098 0.1976 0.2465 1.5548 0.2396 0.1976 0.1976 1.8081 0.3485 1-methyl tryptophan 17.9045 4.8399 2.0246 14.5222 3.3755 1.0000 2.7177 0.3561 1.6938 2.4838 4.0066 2.4483 3.0345 10.5020 7.6832 6.9229 1.4115 2.1552 2.2518 0.8378 3.1840 0.6710 1.1366 2.7790 0.2186 0.4006 0.2186 0.6106 0.2379 0.9907 0.5223 0.2962 0.2263 0.2186 0.2628 0.3343 0.2186 0.4962 0.5830 0.3105 0.3503 0.2186 0.8634 0.3993 0.2843 0.6315 1.6162 0.2186 1-methyladenine 1.5495 1.3065 0.8260 1.4112 1.3608 1.2190 0.8562 1.1649 0.9723 0.8124 1.2110 0.7037 0.8806 0.7654 1.1978 0.8084 1.2451 1.0340 1.2998 1.0906 1.2199 1.0419 1.0728 0.9047 0.9871 1.1984 1.0676 1.5687 0.6548 0.9114 0.6726 1.0394 0.8747 1.1888 0.7248 0.9157 1.3812 0.6588 0.9701 0.6301 0.9652 0.7257 1.0299 0.9274 0.9514 1.0129 1.2756 0.5711 1-palmitoylglycerophosphocholine (16:0) 14.4381 5.8850 0.9243 4.6499 0.2482 0.7103 1.7023 1.3501 2.0037 1.9071 1.7727 3.2290 4.5682 0.8622 1.1433 1.7538 2.5582 3.4561 2.3601 1.8369 1.2699 0.9752 0.4118 0.4955 1.0248 1.8480 0.7653 0.7247 0.5484 0.5083 0.3057 0.4152 2.0119 0.3536 0.5454 1.0757 1.0808 0.2518 0.7014 0.4893 0.3336 0.3150 1.1492 0.3871 0.5117 0.2707 1.2265 0.1547 1-stearoylglycerophosphocholine (18:0) 8.5167 4.5600 0.9739 5.8493 0.1193 0.7826 1.1127 1.0261 1.7823 1.0994 3.1196 2.2899 1.9620 0.7392 1.1711 1.6406 1.7786 1.2783 1.5029 1.4503 0.9006 0.8310 0.4437 0.1193 0.5451 1.1461 0.1193 0.5307 0.1193 0.4731 0.1193 0.4713 1.4402 0.1193 0.7764 0.9088 0.6949 0.1193 0.5957 0.1193 0.4236 0.1193 0.9547 0.1193 0.1193 0.1193 0.9632 0.1193 2-linoleoylglycerophosphocholine* 6.0828 3.2433 1.0000 2.4835 0.1389 0.4382 0.8180 1.2185 1.1655 2.9064 1.8669 1.2668 2.2540 0.6343 1.2595 2.6072 2.5041 3.0222 2.9220 1.4493 0.4643 0.6653 0.2485 0.2982 2.3274 2.8671 0.5288 0.8921 0.3804 0.7041 0.5259 0.4464 5.3818 0.6345 0.7583 1.9405 1.0000 0.3864 0.7246 0.5839 0.1389 0.2665 1.3070 0.1389 0.2815 0.1389 1.7939 0.1389 3-(2-pyrrolidinyl)pyridine 0.8089 1.5095 0.3930 0.7716 1.3278 1.0996 1.0339 1.1432 0.9918 0.9153 1.6928 0.9902 1.7022 1.8665 1.5215 1.0882 1.0283 0.9127 1.0957 1.0098 1.1847 1.3893 1.1587 1.6738 0.6243 0.6001 0.8320 1.1883 0.5413 1.0729 0.7494 2.1921 0.6239 0.6911 0.9008 0.6510 0.6389 1.4938 0.9453 0.8297 0.7553 0.9279 0.8497 0.9799 1.0082 1.0666 2.0923 0.8525 4-guanidinobutanoate 1.1242 0.8431 0.6073 1.2137 0.6784 0.7178 0.6559 0.7136 0.9896 0.6759 1.5545 0.9273 1.0717 1.0669 1.0064 1.4941 1.1727 1.1060 1.6299 0.9936 0.8172 1.3983 1.0620 1.0107 1.0104 0.7203 0.7242 1.7783 0.4166 1.0152 0.7622 0.8334 0.5597 0.7279 0.6384 0.9526 1.3769 1.3066 1.0159 0.8137 1.0518 0.8542 1.5522 0.9539 0.7919 1.1246 1.8514 2.0877 5-methylthioadenosine (MTA) 1.4677 1.3070 1.1584 2.3344 0.9674 0.7929 0.3801 0.6356 1.5359 1.3185 1.4727 1.3529 1.1106 1.7507 1.7344 2.1792 1.2550 1.7956 1.3183 1.3255 0.8262 0.9956 0.5396 0.8891 1.0044 0.8432 0.5038 1.0779 0.4826 0.6791 0.3612 0.3805 0.7392 1.1046 0.9894 1.0839 1.2373 1.4816 0.3650 0.6786 0.7420 0.6992 1.0106 0.5428 0.7915 0.9834 1.0871 0.2715 adenine 1.3811 1.2487 0.6678 1.3859 1.1515 0.9620 0.8878 0.9415 0.9881 0.7258 1.0002 0.9851 0.9305 0.9539 1.1663 1.2525 1.1763 1.4258 1.2006 1.1943 0.7904 0.9227 0.9595 0.9986 1.0814 1.0956 1.0450 1.2321 0.6976 0.9127 0.8125 1.0730 0.9468 1.0387 0.9963 1.2053 1.1676 1.1450 0.9998 1.2118 0.9155 1.0846 1.1147 0.8238 0.9228 1.0119 0.9634 0.7540 adenosine 1.6724 1.6898 1.1222 1.9979 1.0189 0.7218 2.2402 0.5578 0.6845 0.5686 0.5578 1.6133 0.5715 0.7438 0.6092 1.9707 0.9811 1.5081 0.9804 1.4635 0.7172 0.6239 2.4593 2.0965 1.2180 1.1763 1.0196 0.9511 1.0374 1.1485 0.8457 0.8081 0.8819 0.8880 1.2155 2.7151 1.0948 1.0452 0.6738 0.6401 0.8334 1.2290 0.9634 0.9259 0.8584 1.0428 0.5578 0.5768 adenosine 2'-monophosphate (2'-AMP) 1.2832 1.0887 0.6920 0.9622 0.6987 0.4187 0.1107 0.6290 0.9113 0.5605 0.7008 0.2488 0.6693 0.8295 1.1792 1.7100 1.6241 2.0055 1.8565 1.3108 0.1098 0.8012 0.3364 0.5083 2.2372 2.1497 1.5058 1.9218 0.6352 0.4713 0.6397 1.2305 0.8186 1.5281 0.7574 1.7043 1.4205 2.1034 1.2155 1.2578 1.4483 1.3562 1.0378 0.6170 0.4969 1.1947 1.1863 0.3195 adenosine-2',3'-cyclic monophosphate 1.1822 1.8514 0.6308 1.2508 1.0885 0.6374 1.4756 0.9711 0.9115 0.5864 0.8007 2.0365 0.8573 0.7331 0.7530 0.9161 1.4971 1.7470 1.5731 1.0794 0.5176 0.4318 0.7539 0.5045 1.2234 1.2276 1.2510 0.8563 0.7513 1.8849 5.6420 3.0181 0.8481 1.2226 1.0289 1.3050 1.7194 1.2030 0.7422 0.9007 0.8401 1.5803 1.1907 1.7248 0.5161 0.3450 0.4797 0.5075 anatabine 0.7174 1.7415 0.3220 0.5634 1.3745 1.0216 0.6759 1.0302 1.2109 0.9237 1.5302 0.9980 1.7791 1.8111 1.1572 0.8548 0.9589 0.9875 0.8542 1.0715 1.5280 1.5386 1.0683 1.3868 0.7655 0.6437 0.7525 0.7917 0.8015 1.3466 0.7406 1.1577 0.9060 0.6714 1.0281 0.5378 0.7117 2.5505 0.9969 1.1420 1.0125 1.0796 0.9837 1.0309 0.6764 0.9427 1.3511 1.0020 benzoyl-O-glucose 5.6673 1.6709 1.0000 6.9642 0.5030 0.4533 0.4533 0.9326 0.4533 0.4533 0.4540 1.2073 0.4533 0.6689 0.8266 0.4533 0.4533 1.9996 1.0682 1.3257 1.2931 0.7147 0.8582 2.3723 1.5792 0.4533 0.7804 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 1.4983 0.4533 0.8831 0.9658 0.7906 0.4533 1.0657 0.4533 0.4533 0.9343 0.4533 1.9074 0.4533 chlorogenate 1.4388 0.3868 1.4305 1.8081 2.0154 1.4862 0.3868 1.6052 0.3868 0.3868 0.3868 0.3868 0.3868 0.5832 1.2177 0.3868 0.3868 0.6971 0.6711 1.3324 1.6132 0.3868 2.9209 2.7464 0.3868 0.3868 0.4602 0.4436 0.8755 1.6627 1.9351 0.9812 0.3868 0.6339 0.9815 0.3868 0.3868 0.3868 0.4938 1.0185 0.3868 0.3868 0.6050 0.3868 1.1245 0.7792 0.8785 0.5538 citrulline 1.4274 1.1140 1.3205 1.8394 0.6955 0.4345 0.7538 0.2743 1.2625 1.3226 1.2047 0.9616 1.6622 2.5011 1.4547 1.1448 0.6181 1.5098 0.7478 1.8268 1.3963 1.2516 0.7205 2.2053 0.9419 0.8597 0.7001 0.6054 0.7125 0.7969 0.5605 0.6520 0.7263 0.8957 1.6924 0.5391 0.4488 1.1443 0.9621 1.0513 0.7505 0.8390 1.0316 1.3475 1.3671 1.0581 1.7211 0.9684 cryptochlorogenic acid 1.0000 0.6218 0.9893 1.6036 2.4260 3.0246 0.2774 1.2057 0.9137 0.5698 1.0000 0.2774 0.2774 0.7635 0.6894 1.2447 0.2774 0.5719 0.6136 1.1787 1.6963 0.2774 2.5711 2.0999 0.2774 0.2774 0.2774 0.2774 1.5354 3.3040 2.1567 0.6518 0.2774 0.2774 1.3018 0.2774 0.2774 0.2774 0.2774 0.8025 0.2774 0.2774 0.2774 0.2774 1.3569 0.9122 0.6972 0.3223 glutamine-leucine 3.1291 2.7316 0.7268 3.3007 1.0369 1.9080 8.0614 1.4872 1.1741 0.9092 4.2801 9.1034 3.4093 0.9631 1.1072 1.0000 1.9157 0.6741 1.0648 0.6580 1.3459 1.7515 1.4936 0.1858 0.7673 1.0622 0.4588 1.0735 0.1858 0.1858 0.1858 0.1858 0.7663 0.3020 0.3845 0.7049 1.1645 0.8049 0.4364 0.1858 0.6130 0.3112 0.8042 0.1858 0.1858 0.2098 0.5509 0.3221 glutathione, oxidized (GSSG) 4.4817 1.0410 5.8568 6.0165 0.2077 0.2077 0.2077 0.4284 0.2077 0.2077 0.2077 0.2077 0.2077 0.2077 0.5146 1.3285 1.0000 3.8105 1.9870 1.3686 0.2077 0.3473 0.3534 0.2077 0.5847 1.0314 0.2077 0.2077 0.5758 0.2077 0.2077 0.2077 1.2681 0.2077 1.1830 1.4710 0.3745 0.8050 0.2077 0.8170 0.2077 0.2077 0.8044 0.7065 0.2077 0.2077 2.5492 0.4157 guanosine 0.5932 1.1357 0.7230 0.4831 2.5121 0.5998 1.3137 1.7183 0.8626 0.8126 0.2285 0.4815 0.5673 1.3417 0.8331 0.4810 0.5357 1.0738 0.3851 0.8267 0.7313 0.5572 1.0898 0.5901 2.2747 1.2535 1.6074 0.9102 2.6246 3.3198 1.7237 2.1146 1.1239 0.6375 1.6590 1.1912 0.5915 0.4954 1.3509 1.7839 1.1037 1.9098 0.7167 1.8041 0.9262 1.5915 0.3677 1.5197 guanosine-2',3'-cyclic monophosphate 0.9908 1.4420 0.5468 0.9112 1.0820 0.9349 1.8520 1.1102 0.6878 0.5894 1.0267 2.9659 0.8692 0.6247 0.7496 1.2088 2.1263 1.4088 1.5236 0.9733 0.7261 0.4414 0.8958 0.4414 1.9422 1.6581 1.2314 0.8301 0.7321 2.1958 5.7605 3.3669 0.6950 1.5631 1.0860 1.6941 2.2129 1.0092 0.7948 0.7064 0.8702 1.4600 0.8817 1.8882 0.6419 0.4414 0.4590 0.5601 isocitrate 2.9588 2.1288 1.1913 2.4184 1.0091 0.2906 0.5268 0.8225 0.6240 0.3749 0.5152 0.4548 0.5999 0.7194 0.9268 1.5590 1.7392 2.3195 1.8068 1.4259 0.5195 0.5979 0.8120 0.2906 1.4935 1.5505 1.2695 1.0869 1.1361 0.2906 1.0000 0.8995 0.9909 1.3231 1.1084 1.4867 0.2906 1.2123 0.7256 0.7199 0.7564 0.7489 1.1681 0.8061 0.2906 0.2906 1.3539 0.9953 isoleucine 2.5099 2.7283 0.6876 2.1304 1.1276 2.1187 1.3552 1.7577 3.3195 2.3619 3.2411 2.6453 2.0311 2.0738 1.7762 0.9783 0.7817 1.6652 0.6610 1.0682 1.3888 1.9007 0.6419 1.1645 0.9427 0.7116 0.4925 0.7669 0.6951 0.7507 0.6099 0.8346 0.7632 0.8559 1.0217 0.7128 0.5230 0.9544 1.1266 0.6311 0.6981 0.7017 1.1634 0.8046 0.6279 1.0456 1.0995 0.6261 isoleucylalanine 1.0757 1.0200 0.5098 0.9824 0.9945 0.7533 1.9909 1.0001 0.8166 1.0000 1.0369 1.8102 1.4634 0.8948 0.5098 0.5098 1.4730 0.5606 1.0068 0.5098 0.6216 0.6416 1.2720 0.5098 1.6521 1.8625 0.5098 1.7511 0.5098 0.7924 0.5098 1.0000 1.2627 0.8610 0.8168 0.7823 1.8775 1.0256 0.5098 0.5098 1.8770 0.6998 0.9041 0.5098 1.2939 0.8424 0.7939 0.9334 kynurenine 1.1102 1.0752 0.5922 0.7852 1.7249 0.9432 0.6739 1.3563 1.2369 1.0076 1.1867 1.4649 1.2024 1.3033 1.7212 0.9898 1.0276 1.8904 1.1836 0.7941 0.5839 1.1068 0.6903 0.7674 0.7499 0.8373 0.9499 1.2414 0.6069 0.9751 1.0102 0.6993 0.6270 0.9550 1.0937 1.1607 1.2274 0.7114 1.0244 0.9800 1.2607 0.7665 1.1339 1.1333 0.3923 0.9924 0.9586 0.6338 leucine 3.6252 3.3536 1.1667 3.5614 0.9779 2.0883 2.3719 1.7193 4.6075 3.1700 4.9674 4.7728 1.9251 2.1514 2.3785 1.5072 1.2104 1.5448 0.8212 1.0280 1.7705 1.7786 0.9525 1.4891 0.8027 0.8040 0.6195 0.9720 0.5526 0.7104 0.7495 0.9588 0.8657 0.6985 0.9503 1.0327 0.4909 1.0221 0.8284 0.7699 0.8276 0.8095 1.3263 0.8315 0.6044 0.8722 0.9162 0.5813 leucylalanine 0.9983 1.6061 0.5813 1.3687 0.6461 0.6617 1.4080 1.3590 0.4907 0.5540 1.2748 1.3707 0.9126 0.5127 0.2826 0.8788 1.6878 0.8242 1.2007 0.9778 0.6603 1.0017 0.8311 0.4615 2.0852 2.3041 1.0000 1.7238 0.2826 0.2826 0.2826 1.2685 2.0239 0.6521 0.8267 1.2459 2.4392 1.8816 1.1409 0.6147 1.8206 0.8872 1.3261 0.8924 1.0437 1.1433 0.7915 0.7943 methionine 1.7438 1.9167 0.7507 2.0191 0.6614 0.6356 0.9052 0.8080 1.6223 1.1198 1.7022 1.9633 1.0370 1.2003 1.7623 1.1009 1.1075 1.4825 1.1978 1.3434 0.9133 1.3673 0.7942 1.4791 1.1024 0.9630 0.9255 1.1685 0.6275 0.7325 0.5648 0.6036 0.8333 0.6420 1.0899 0.9483 0.8166 1.3965 0.8659 1.0046 0.7373 0.7743 1.3000 0.9283 0.8311 1.0687 0.9954 0.5953 N-acetyl alliin* 0.3116 0.3116 0.3116 0.5757 0.8707 0.7687 0.3116 0.3116 0.3116 0.9347 0.6114 0.8218 1.9377 1.3231 2.5214 1.8656 2.8081 1.3341 5.1639 3.6143 1.0000 0.9651 0.3116 0.3116 1.1125 0.3116 0.6814 0.3116 0.3116 0.8118 0.3116 0.3116 0.8367 0.8716 0.6346 0.7881 1.5076 0.3116 1.1782 0.5714 2.2960 2.2556 1.8475 0.3116 0.7891 1.1965 1.3820 0.3116 N-acetylputrescine 2.3834 1.8628 0.7600 1.7355 2.1525 1.7093 1.2487 1.3392 0.9904 0.9288 1.5527 1.0434 0.9460 0.8658 0.9800 0.9331 1.1818 1.0624 0.9421 1.0200 1.8105 1.1955 1.5292 1.2859 0.5521 0.7693 0.6465 1.2988 0.3414 0.7855 0.5460 0.7304 0.6707 1.1352 0.5366 0.8744 1.0096 0.8676 1.0304 0.7369 0.8917 0.9100 1.1412 0.8471 1.4361 1.3572 1.2514 0.8079 N-delta-acetylornithine* 2.3949 2.5670 1.0890 1.8489 0.7217 1.4815 0.7521 0.2459 2.8476 2.0518 2.9151 2.1407 2.6692 2.4644 2.1149 1.2602 1.0011 2.3849 0.7495 1.2639 1.3740 2.5794 0.4054 1.1171 0.9039 1.0907 0.1909 1.2661 0.2296 0.2114 0.1500 0.1296 0.6196 0.8209 0.6621 0.9110 0.8121 0.8556 1.3535 0.8220 0.9989 0.7730 1.3376 0.8379 0.3553 0.8738 1.5162 0.1884 N6-methyladenosine 1.7328 1.3824 0.6620 1.4657 0.6747 0.6593 0.8032 0.6994 0.8314 0.7347 1.2391 2.3221 1.1478 0.7633 1.4457 1.5477 1.1959 1.6066 1.7085 0.9604 0.9192 1.1229 0.9814 0.5873 1.0808 1.1871 0.8729 2.1132 0.4007 0.7521 0.5377 0.8083 0.9050 0.8138 0.8267 1.3138 1.8545 1.2127 1.3225 1.0186 1.2454 1.1227 1.9330 1.0772 0.6696 0.7815 0.8502 0.6812 nicotinamide ribonucleotide (NMN) 0.9776 1.3022 0.9193 0.7149 1.0018 0.7084 0.2415 1.1183 1.1400 0.5314 0.9041 0.3548 0.8929 0.7513 1.3242 1.3696 1.3051 1.1772 1.6956 1.6944 0.2415 0.9982 0.5803 0.4550 1.5469 1.3899 1.4082 2.1846 0.5925 0.5705 0.6909 0.9644 0.9476 1.2057 1.0000 1.6038 1.4940 1.4146 1.2906 1.7819 1.3713 1.3085 1.4013 0.8906 0.6175 0.8588 0.7106 0.5650 nicotinamide riboside* 1.4773 1.1938 0.4698 1.9459 0.8323 0.9864 0.7985 0.8790 0.9582 1.0502 1.6597 0.8311 1.4776 1.8951 1.7803 1.8134 1.0136 1.7138 0.9697 1.1900 1.0965 0.8513 0.9376 1.9437 0.6294 0.6559 0.6535 0.8109 0.8900 1.5748 1.0303 1.7031 1.0894 0.8689 1.4345 0.6906 0.8959 0.9802 0.9251 0.9485 0.6680 0.8524 1.1192 1.4088 1.4123 1.1661 1.2184 0.6869 nicotinate ribonucleoside* 2.3082 1.4675 0.9443 2.2121 1.4558 1.2382 1.7906 0.9773 0.7213 0.7081 1.3675 1.7339 0.9989 0.5871 0.8327 0.7827 1.3106 1.1411 1.0227 1.1204 1.3477 1.0721 1.6480 1.2438 0.8760 0.9206 1.2191 1.0603 0.8966 0.9259 0.7194 0.7399 1.0292 1.0011 0.8647 0.9318 1.2486 0.8408 0.7768 0.7097 0.6873 0.8554 1.1033 0.6802 1.1599 0.9567 1.4469 0.7581 nicotine 0.6742 1.2956 0.3603 0.8152 1.2423 0.9714 0.7856 1.0767 0.9876 1.0124 1.7116 1.1772 1.5341 1.6110 1.4668 1.0066 0.9709 0.8191 0.9750 0.8742 1.2476 1.3144 1.2239 1.8194 0.6120 0.6166 0.8216 0.9942 0.6018 1.2046 0.8646 1.0800 0.5975 0.5920 0.9578 0.6510 0.5968 1.3955 0.9669 1.0058 1.0153 1.0339 0.8374 1.1727 0.9485 1.1313 1.8809 1.1137 pantothenate 1.8011 1.4054 0.6141 1.8392 1.4441 1.1762 0.7056 0.9900 0.8599 0.6440 1.0654 0.8077 0.6709 0.7294 0.7687 0.9225 1.1746 1.0794 1.0908 0.9713 1.0049 0.9674 1.4841 1.1108 0.8023 0.9176 0.7017 1.4487 0.7421 1.2584 0.8097 1.0802 0.7874 0.9951 0.9550 1.1169 1.0964 0.8132 1.0196 0.9481 0.9353 1.0139 1.1465 0.9155 1.0731 1.3788 1.1346 1.0100 phenylalanine 3.2591 2.7577 1.1144 3.7078 1.0200 1.2531 1.1385 1.1107 1.8792 1.6026 2.6484 2.3425 1.1020 1.2220 1.7871 1.1571 0.7613 1.3469 0.9672 1.5514 1.3480 1.1660 0.8425 1.4859 0.6512 0.5661 0.5502 0.7105 0.9800 1.2853 0.9974 0.8033 0.8225 0.7526 1.3586 1.0026 0.6046 0.6598 0.7305 0.5537 0.6472 0.6383 0.9956 0.6935 0.5793 0.8541 0.7294 0.9050 phenylalanylarginine 0.3691 0.3691 0.3691 2.0646 0.3691 0.3691 4.6128 0.6607 0.3691 0.3691 2.9481 5.6481 1.0485 0.3691 1.2230 1.0012 1.0968 0.3691 1.0139 0.3691 0.3691 0.3691 0.9638 0.5745 0.9515 0.9419 0.3691 0.7043 0.3691 0.3691 0.3691 0.3691 0.3691 0.3691 0.3691 0.7393 0.3691 0.3691 0.3691 0.3691 0.4440 1.1081 0.9988 0.3691 0.3691 0.3691 0.3691 0.3691 pheophorbide A 3.8133 1.6517 0.5879 2.2067 0.2736 0.3586 1.5961 0.8501 0.7097 0.6738 0.5936 0.7106 0.4335 0.1429 0.7170 1.1662 1.9656 5.0799 1.2714 2.7168 2.1010 0.5623 0.2341 2.0854 1.5935 1.3365 1.1499 0.8379 0.8364 0.6091 0.5883 0.1834 1.7882 0.3503 1.7649 2.7892 1.1636 0.1429 1.6826 0.6264 0.1429 0.1429 2.3518 0.1429 1.5670 0.3485 5.2375 0.4142 phytosphingosine 3.2350 2.1188 0.3152 1.7212 0.3589 0.7257 0.6609 1.1668 2.0982 2.9109 1.4285 1.9880 3.1302 0.8620 1.9161 1.2307 1.9176 3.0924 2.9299 1.7532 1.1589 1.1962 0.6681 0.7625 0.9772 1.0573 0.5702 0.9721 0.8985 0.6368 0.5082 0.1537 1.1567 0.2355 0.7111 1.1619 0.9389 0.1537 1.0279 0.7514 0.7231 0.5447 1.6259 0.2917 1.0000 0.2110 1.2526 0.3366 piperidine 0.9167 0.9936 0.4558 1.1213 0.9742 0.9078 0.6794 0.7322 0.5125 0.7193 1.6569 1.3106 1.5563 0.7716 1.6928 1.7722 1.1250 0.6741 1.7972 1.4733 2.1144 1.4998 2.1015 0.9310 0.8103 0.8266 0.6057 1.0000 0.6214 2.2032 0.8240 2.4665 1.0064 1.2934 0.8554 0.6678 2.5961 1.0400 0.8810 0.8696 1.5520 0.8975 0.6929 0.4558 1.0075 1.2514 1.0455 3.4005 proline 1.9848 1.6635 1.1048 2.7340 1.0413 1.2466 1.0681 0.8319 1.0323 0.9366 1.2745 1.0050 0.8782 1.3406 1.2781 0.9674 1.0658 2.1766 0.9619 1.6027 2.7840 1.3745 0.9323 2.5329 0.7204 0.8792 0.6956 0.9615 0.5962 0.9677 0.7727 0.8900 0.7574 0.9323 1.0516 1.1327 0.7785 0.7468 0.8224 0.8690 0.6641 0.6161 0.9991 1.0009 1.5848 1.2439 4.9354 0.7852 pseudouridine 0.8042 0.9633 0.3987 0.3987 0.5492 1.5781 0.5011 1.0316 1.3624 0.7868 1.0858 1.2198 1.8115 1.4030 1.1840 1.3060 1.6200 1.2500 1.5303 0.9963 0.5553 1.1378 0.6098 0.3987 0.9185 0.5646 1.2600 1.3271 0.3987 1.0570 0.7752 1.0706 1.0407 0.9442 0.8584 0.9882 1.1529 0.8448 0.8441 0.9381 1.3959 1.0000 1.2389 1.0000 0.3987 0.4875 0.7474 0.7328 pyridoxal 1.4429 0.9826 0.6734 1.4059 1.0994 1.0748 0.9946 0.7010 0.6564 0.6686 1.1848 1.3384 1.1387 0.9941 0.7775 0.7744 1.1750 0.9240 0.9092 1.0785 1.2080 1.1375 1.1849 1.4173 0.8377 0.9560 0.6051 0.9756 0.7597 1.0198 0.7980 0.9341 1.3484 1.0059 1.1719 1.0005 1.0542 0.8735 1.0356 0.9995 0.9526 0.8618 1.1736 1.2194 0.9643 1.0514 1.2031 0.5304 pyroglutamine* 1.4821 1.0269 0.7593 1.3122 0.5852 0.9390 0.5165 0.5150 0.8335 0.8331 1.7560 0.8783 1.0685 1.4872 1.8868 1.4063 0.8751 1.1289 1.3518 1.4649 1.1593 1.4244 0.9179 1.0499 0.9368 0.9724 0.3836 0.9501 0.4087 0.6102 0.7165 0.7806 0.9731 1.2933 0.8039 1.1408 1.1243 0.6998 1.1944 1.3808 1.0813 1.0358 0.8681 1.1697 0.8185 1.0925 1.4141 0.8300 raffinose 0.9962 0.3763 0.6562 0.9768 0.1845 0.1845 0.1845 0.1845 0.1845 0.2402 0.3239 0.1845 1.4864 0.1845 2.9166 2.7091 3.0733 3.9894 9.9663 4.2089 0.1845 1.0000 0.6714 0.8793 0.7138 0.6230 0.1845 1.0433 0.1845 0.2904 0.9972 0.2061 0.1845 0.7013 0.4176 1.0028 0.5823 1.7467 1.9894 1.1987 1.4779 1.1217 2.0106 0.6934 1.1875 1.0949 2.6875 0.1845 riboflavin (Vitamin B2) 0.8541 0.9607 0.4945 0.7500 1.0917 0.7922 1.0455 1.0127 0.7614 0.7095 0.8373 0.7751 1.1069 1.0723 0.9936 0.8679 0.8986 1.0330 0.8137 0.9905 0.9626 0.8717 1.0335 1.1712 0.8056 0.9670 1.0079 0.9036 0.9147 1.2275 1.1270 1.5324 1.1355 1.1568 1.2942 1.0011 0.8889 1.0373 1.0064 1.1246 1.0956 1.1179 0.9989 1.2343 1.2270 1.3385 0.8245 0.7566 serylisoleucine* 1.0000 1.0859 0.2937 1.3455 1.0079 0.2937 0.7302 0.5116 0.7651 0.7686 0.8636 1.1209 0.8549 0.7000 0.8202 1.0610 1.5063 1.1294 1.1277 0.9924 0.5906 0.7800 0.2937 0.6990 1.2027 1.4107 1.0517 1.3186 0.2937 0.7013 0.5218 1.1207 1.0756 0.5710 0.7949 1.0273 1.4275 1.4771 0.8801 0.8688 1.2949 1.0454 1.0076 0.8735 0.5944 0.9293 1.0917 1.1517 serylleucine 1.2767 0.8658 0.6185 1.6389 0.9121 0.9903 2.9003 0.5033 0.5979 0.5191 0.6493 1.8377 1.2735 0.5457 0.6671 0.5282 2.1137 0.9933 1.4910 0.9618 0.6369 1.0137 0.7874 0.7673 1.8310 1.9630 1.1943 2.0290 0.3919 0.5853 0.3062 1.2412 1.5983 0.6859 0.6599 1.3108 2.4872 1.4911 1.0382 0.5412 1.4210 1.0067 1.1265 0.7213 0.6868 1.2196 1.1673 1.0467 spermidine 0.4360 0.6509 0.2677 0.4829 1.1791 1.0601 0.9897 1.0103 1.8868 1.1587 1.7667 1.2780 2.1991 2.0171 1.7191 0.7934 0.8753 0.9399 0.7221 0.9361 1.1759 1.6216 0.8940 1.1096 0.7223 0.5596 0.7227 1.2933 0.5352 0.8364 0.6021 1.4521 0.8357 0.7731 1.1501 0.6989 0.7826 1.3932 1.5910 1.4351 1.4595 1.3701 1.3175 1.4343 0.7913 1.2053 0.6474 0.5323 thiamin (Vitamin B1) 1.1177 0.7942 0.2621 1.2670 1.0066 1.2703 1.1003 0.6139 1.3979 0.9005 1.6399 1.8349 1.9798 1.2522 1.4249 1.2721 1.6235 1.3488 0.9672 0.6474 1.4694 2.6811 1.1104 1.3461 0.7350 0.9403 0.2621 1.3443 0.4761 0.7300 0.3357 0.5805 0.9274 0.7443 0.9336 0.5933 1.0819 0.7818 1.0000 0.8261 1.2594 0.9934 1.4739 1.2463 0.5030 0.8702 0.9370 0.5105 threonine 2.7146 2.5583 2.1989 1.7627 0.5357 1.2927 1.1817 0.3427 2.0482 2.5854 1.7304 1.4118 1.5456 1.8311 1.1629 1.1048 0.6120 1.4712 0.6255 1.0278 1.7259 2.4699 0.4354 1.4522 0.7580 0.7571 0.2712 0.9722 0.6966 0.5075 0.3759 0.3219 0.7637 0.9499 0.8553 0.7657 0.3648 1.0453 1.2317 0.5335 0.5166 0.5939 1.1296 0.8685 0.9547 1.7088 2.2364 0.3398 trans-urocanate 0.5171 0.3735 0.3735 0.3735 0.6722 0.9565 0.3735 0.9093 0.5424 1.7273 0.3735 0.9304 1.1371 0.3735 0.9264 2.0364 1.2371 1.5867 7.7385 2.2331 0.3735 2.0860 0.3735 0.7300 1.0632 1.1475 0.3735 0.3735 0.9776 0.5395 0.3735 1.3992 0.3735 0.3735 0.3735 0.3735 1.0195 0.9805 0.5170 1.0308 1.0703 0.8551 1.3501 0.9692 0.8185 1.3855 0.3735 0.3735 trigonelline (N'-methylnicotinate) 0.9772 0.7736 0.2937 0.6907 0.9904 1.1818 0.6506 0.6869 0.9414 0.6920 0.7981 0.7080 1.1989 1.2020 1.0880 1.1985 0.9338 0.8196 0.9140 0.7520 1.0023 1.1011 1.0853 1.1060 1.1652 0.9977 0.7198 2.1676 0.7438 1.2954 0.7799 1.3132 1.6020 1.6357 1.2350 0.9902 1.1905 1.0548 1.9979 1.0098 1.0686 0.9498 1.4102 1.2875 0.7758 0.9397 1.4034 0.4768 tryptamine 2.1497 2.4958 0.8710 1.7585 0.8512 1.1867 0.7168 0.8302 1.5798 1.7148 3.2189 1.8458 2.2728 2.1255 1.7169 1.6144 1.1312 1.8302 1.7337 1.1290 0.7972 1.6881 0.7438 1.5988 1.0003 0.8248 0.4731 1.4928 0.3460 0.3746 0.4268 0.4191 0.6498 0.6548 0.6105 0.8156 0.9997 2.3483 1.6142 0.7267 0.5995 0.7083 1.7543 0.7622 0.3579 0.8806 1.3135 0.4380 tryptophan 10.3937 9.6439 3.5483 10.7930 1.4898 2.0386 1.1052 1.1640 3.2436 3.1846 6.8764 4.1514 1.7292 1.6171 2.3586 1.6806 0.8656 3.3115 0.7546 1.4664 2.2792 1.1375 0.6231 1.2197 0.4995 0.5770 0.3734 0.5754 0.7066 1.1344 0.8948 0.5548 0.4920 0.5510 0.8658 0.5935 0.4598 0.5708 0.8473 0.3741 0.4803 0.5541 2.3306 0.4380 0.4634 0.7928 1.5778 0.7095 tyramine 2.1439 1.9487 0.5138 1.6461 1.3121 0.9525 0.6640 0.6215 1.2629 1.3141 1.9190 1.2098 1.8193 2.0714 1.4825 1.4422 0.9869 1.4064 1.3289 0.8665 1.0131 1.0369 1.2184 1.5671 0.7841 0.7547 0.3600 1.3652 0.4442 0.7325 0.4926 0.5210 0.7620 0.8533 0.6477 0.7327 1.0262 1.8195 1.2125 0.7576 0.8922 0.7949 1.1335 0.4940 0.6645 0.8367 1.1441 0.4328 tyrosine 5.6103 5.6539 1.3129 4.2189 0.9956 1.7287 1.1716 1.2158 3.5992 2.8973 3.8866 3.2889 1.7813 1.7187 1.8057 1.3093 0.9603 1.8743 0.7245 0.9958 1.3909 1.2723 0.6217 1.0817 0.8090 0.8566 0.4912 0.8447 0.8177 1.1094 0.7098 0.6081 0.8551 0.8755 1.0169 0.9040 0.5753 1.0044 0.8168 0.6926 0.7659 0.6915 1.2761 0.5756 0.6382 0.8452 1.0042 0.5571 valine 2.5761 2.6292 0.9082 2.5081 1.2238 1.8647 1.5790 1.7411 2.5440 2.0875 3.0672 2.4569 1.1734 1.5342 1.6893 0.9599 0.8015 1.7370 0.6951 1.4574 1.5980 1.5422 0.9932 1.6412 0.7487 0.8273 0.7017 0.7441 0.6954 0.8309 0.7729 1.0030 0.9966 1.0034 1.3041 0.9970 0.5745 0.8929 0.7464 0.8478 0.7085 0.7484 1.0348 0.7256 0.8993 0.9079 1.0083 0.8070 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 1-linolenoylglycerophosphocholine (18:3n3)* 5527.9 518.4 1-linoleoylglycerophosphocholine (18:2n6) 5574 520.4 11988421 C04100 1-methyl tryptophan 3165 219.2 98112 1-methyladenine 953 150.1 78821 C02216 1-palmitoylglycerophosphocholine (16:0) 5671 496.4 86554 1-stearoylglycerophosphocholine (18:0) 5844 524.4 497299 2-linoleoylglycerophosphocholine* 5544 520.4 3-(2-pyrrolidinyl)pyridine 1154 149.1 4-guanidinobutanoate 1085 146.1 500 C01035 5-methylthioadenosine (MTA) 2427 298.1 439176 C00170 adenine 1003 136.1 190 C00147 adenosine 1650 268.1 60961 C00212 adenosine 2'-monophosphate (2'-AMP) 1625 348.1 94136 C00946 adenosine-2',3'-cyclic monophosphate 1484 330.2 2024 C02353 anatabine 1473.2 161.1 11388 C10126 benzoyl-O-glucose 3026 302 314421 chlorogenate 2630 355.1 5315832 citrulline 715 176.1 833 C00327 cryptochlorogenic acid 2702 355.1 5315599 glutamine-leucine 2180 260.2 glutathione, oxidized (GSSG) 1535 307.3 C00127 guanosine 1676 284 6802 C00387 guanosine-2',3'-cyclic monophosphate 1620 346 417655 C06194 isocitrate 953 210 1198 C00311 isoleucine 1614 132.1 791 C00407 isoleucylalanine 1686 203.2 kynurenine 1902 209.1 C00328 leucine 1674 132.2 C00123 leucylalanine 1760 203.2 259321 methionine 1252 150.1 C00073 N-acetyl alliin* 1768.4 220.1 N-acetylputrescine 895 131.1 122356 C02714 N-delta-acetylornithine* 836.2 175.1 9920500 N6-methyladenosine 1985 282.1 102175 nicotinamide ribonucleotide (NMN) 886 335.1 14180 C00455 nicotinamide riboside* 955 255.1 C03150 nicotinate ribonucleoside* 1105 256 161233 C05841 nicotine 1284.8 163.2 89594 C00745 pantothenate 2218 220.1 6613 C00864 phenylalanine 2056 166.1 C00079 phenylalanylarginine 1553 322.2 10268029 pheophorbide A 6053 593.4 C18021 phytosphingosine 5189 318.4 C12144 piperidine 1097.3 86.2 8082 C01746 proline 796 116.1 C00148 pseudouridine 1180 245 C02067 pyridoxal 1210 168.1 1050 C00250 pyroglutamine* 764 129.2 134508 raffinose 992 521.9 439242 C00492 riboflavin (Vitamin B2) 3111 377.2 493570 C00255 serylisoleucine* 2021 219.2 serylleucine 2106 219.2 spermidine 533 146.2 1102 C00315 thiamin (Vitamin B1) 740 265.1 C00378 threonine 713 120.1 C00188 trans-urocanate 1119 139.1 736715 C00785 trigonelline (N'-methylnicotinate) 757 138.1 5570 C01004 tryptamine 2323 161.1 1150 C00398 tryptophan 2445 205.1 C00078 tyramine 1503 138.1 5610 C00483 tyrosine 1516 182.1 C00082 valine 1040 118.1 C00183 METABOLITES_END #END