#METABOLOMICS WORKBENCH ofiehn_20130115_9441441_mwtab.txt DATATRACK_ID:33 STUDY_ID:ST000001 ANALYSIS_ID:AN000001 PROJECT_ID:PR000001 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE FatB Gene Project PR:PROJECT_TYPE Genotype treatment PR:PROJECT_SUMMARY Experiment to test the consequence of a mutation at the FatB gene (At1g08510) PR:PROJECT_SUMMARY the wound-response of Arabidopsis PR:INSTITUTE University of California, Davis PR:DEPARTMENT Davis Genome Center PR:LABORATORY Fiehn PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 451 E. Health Sci. Drive, Davis, CA, 95616, USA PR:EMAIL ofiehn@ucdavis.edu PR:PHONE - PR:PUBLICATIONS Quality control for plant metabolomics: reporting MSI-compliant studies. DOI: PR:PUBLICATIONS http://www.ncbi.nlm.nih.gov/pubmed/18269577 (PubMed) #STUDY ST:STUDY_TITLE Fatb Induction Experiment (FatBIE) ST:STUDY_TYPE Genotype treatment ST:STUDY_SUMMARY This experiment tests the consequence of a mutation at the FatB gene ST:STUDY_SUMMARY in the wound-response of Arabidopsis. The FatB mutant allele (fatb KD J. ST:STUDY_SUMMARY (Plant Cell 2003, Vol 15, 1020-1033)) was obtained from Dr. Katayonn Dehesh, ST:STUDY_SUMMARY of California, Davis, Davis, CA. This allele is in the Ws background.The ST:STUDY_SUMMARY growth conditions are as follows: 1. Seeds (between 14 and 16) are sown on ST:STUDY_SUMMARY in 100 x 100 x 15mm square Falcon Petri Dishes (Fisher Scientific, catalogue ST:STUDY_SUMMARY Seeds were arranged on the plates in a single horizontal line at the 1-cm mark ST:STUDY_SUMMARY the top of the plate.2. Each plate contains between 20 and 25-ml of sterile MS ST:STUDY_SUMMARY containing 0.1% (w/v) sucrose.3. Prior to sowing, seeds were sterilized by ST:STUDY_SUMMARY for 1 minute at room temperature with a 300-l solution of 50% (v/v) ethanol, ST:STUDY_SUMMARY solution was removed and replaced with a 300-l solution consisting of 1% (v/v) ST:STUDY_SUMMARY 20 (Fischer BioReagents, catalogue #BP33750), and 50% (v/v) bleach solution ST:STUDY_SUMMARY and incubated at room temperature for 10-minutes. The seeds were then washed ST:STUDY_SUMMARY three changes of 0.3-ml of sterile water. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Davis Genome Center ST:LABORATORY Fiehn ST:LAST_NAME Kind ST:FIRST_NAME Tobias ST:ADDRESS 451 E. Health Sci. Drive, Davis, CA 95616, USA ST:EMAIL tkind@ucdavis.edu ST:PHONE - ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Arabidopsis thaliana SU:TAXONOMY_ID 3702 SU:GENOTYPE_STRAIN Wassilewskija (Ws) | fatb-ko .D At1g08510 SU:SPECIES_GROUP Plant #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - LabF_115873 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115878 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115883 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115888 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115893 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115898 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115811 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115816 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115821 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115826 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115831 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115836 Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115904 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115909 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115914 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115919 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115924 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115929 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded SUBJECT_SAMPLE_FACTORS - LabF_115842 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115847 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115852 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115857 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115862 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded SUBJECT_SAMPLE_FACTORS - LabF_115867 Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Plant CO:VOLUMEORAMOUNT_COLLECTED 50 mg #TREATMENT TR:TREATMENT_SUMMARY - TR:TREATMENT Abiotic TR:TREATMENT_ROUTE Wounded TR:TREATMENT_DOSE Ten punches TR:TREATMENT_DOSEDURATION 3 min wounding period; 2 h response perioid before harvest TR:PLANT_GROWTH_SUPPORT Fourteen to sixteen seeds were sown on 2025 ml of sterile Murashige and Skoog TR:PLANT_GROWTH_SUPPORT salt mixture (MS medium) containing 0.1% w/v sucrose and 1 liquid vitamin TR:PLANT_GROWTH_SUPPORT (Sigma, http://www.sigmaaldrich.com/) containing 15 g l)1 bacto agar (BD) in TR:PLANT_GROWTH_SUPPORT 100 15 mm square Falcon Petri dishes (Thermo Fisher Scientific; http:// TR:PLANT_GROWTH_SUPPORT Seeds were arranged on the plates in a single horizontal line 1 cm from the top TR:PLANT_GROWTH_SUPPORT the plate. Prior to sowing, seeds were sterilized by treating for 1 min at room TR:PLANT_GROWTH_SUPPORT with 300 ll of 50% v/v ethanol; this solution was then removed and replaced by TR:PLANT_GROWTH_SUPPORT ll of a solution consisting of 1% v/v Tween-20 (Thermo Fisher Scientific) and TR:PLANT_GROWTH_SUPPORT v/v bleach (Clorox; http://www.clorox. com), and incubated at room temperature TR:PLANT_GROWTH_SUPPORT 10 min. The seeds were then washed with three changes of 0.3 ml of sterile TR:PLANT_GROWTH_SUPPORT After sowing the seeds, the plates were wrapped using micropore tape (3 M TR:PLANT_GROWTH_SUPPORT Care; http://www.3m.com), and then stored horizontally for 4 days at 4 C in the TR:PLANT_GROWTH_SUPPORT On the 5th day, plates were moved to the growth room, and held in a vertical TR:PLANT_GROWTH_SUPPORT in Plexiglass holders for 12 days. TR:PLANT_GROWTH_LOCATION Controlled-environment facility at Iowa State University, Nikolau laboratory. TR:PLANT_PLOT_DESIGN Each genotype and replicate were grown on individual plates and placed randomly TR:PLANT_PLOT_DESIGN the Plexiglass holders. TR:PLANT_LIGHT_PERIOD 24 h day at 82 micromol/m**2 s (light source Sylvania; TR:PLANT_LIGHT_PERIOD F34CW/SS/ECO/RP) TR:PLANT_HUMIDITY Day 100%, night 100% TR:PLANT_TEMP Day 24 C, night 24 C TR:PLANT_WATERING_REGIME No further watering, plates remained closed TR:PLANT_NUTRITIONAL_REGIME MS medium without further fertilizers TR:PLANT_ESTAB_DATE 2006-09-25 TR:PLANT_HARVEST_DATE 2006-10-11 TR:PLANT_GROWTH_STAGE Boyes 1.11.4 TR:PLANT_METAB_QUENCH_METHOD Immersion in liquid nitrogen within 1 min after harvest TR:PLANT_HARVEST_METHOD Petri plates were opened and the aerial portions of the plants were cut TR:PLANT_STORAGE -70 C for 1 day, then shipping on dry ice and storage at -80 C for 2 weeks #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:PROCESSING_STORAGE_CONDITIONS Frozen tissues were kept in 2 ml round-bottomed Eppendorf tubes equipped with SP:PROCESSING_STORAGE_CONDITIONS 3 mm diameter steel ball, and homogenized using a Retsch SP:PROCESSING_STORAGE_CONDITIONS ball mill for 30 sec at 25/sec SP:EXTRACTION_METHOD Ground tissue powder was kept in liquid nitrogen between homogenization and SP:EXTRACTION_METHOD The extraction solvent was prepared by mixing isopropanol/ acetonitrile/water SP:EXTRACTION_METHOD the volume ratio 3:3:2 and degassing this mixture by directing a gentle stream SP:EXTRACTION_METHOD nitrogen through the solvent for 5 min. The solvent was cooled to )20 C prior SP:EXTRACTION_METHOD extraction. Randomly processing all samples of the study, 1 ml of cold solvent SP:EXTRACTION_METHOD 20 mg of ground tissue was added, vortexed for 10 sec, and shaken at 4 C for 5 SP:EXTRACTION_METHOD to extract metabolites and simultaneously precipitate proteins. After SP:EXTRACTION_METHOD at 12 800 g for 2 min, 90% of the supernatant was removed, taking are not to SP:EXTRACTION_METHOD any residues from the pellet SP:EXTRACT_CLEANUP In order to fractionate complex lipids and waxes, the residue was re-suspended SP:EXTRACT_CLEANUP 500 ll 50% aqueous acetonitrile and centrifuged at 12 800 g for 2 min. The SP:EXTRACT_CLEANUP was transferred to a 1.5 ml Eppendorf tube and concentrated to dryness in a SP:EXTRACT_CLEANUP concentrator SP:EXTRACT_STORAGE Dried extracts can be kept under nitrogen at -80 C for up to 4 weeks. In the SP:EXTRACT_STORAGE presented here, extracts were immediately derivatized for GCTOF mass SP:ORGAN_SPECIFICATION Rosette leaf SP:CELL_TYPE Arial portion #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME - CH:METHODS_FILENAME nihms161442.pdf #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples LabF_115904 LabF_115909 LabF_115914 LabF_115919 LabF_115924 LabF_115929 LabF_115842 LabF_115847 LabF_115852 LabF_115857 LabF_115862 LabF_115867 LabF_115873 LabF_115878 LabF_115883 LabF_115888 LabF_115893 LabF_115898 LabF_115811 LabF_115816 LabF_115821 LabF_115826 LabF_115831 LabF_115836 Factors Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:fatb-ko .D At1g08510 | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Control - Non-Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded Arabidopsis Genotype:Wassilewskija (Ws) | Plant Wounding Treatment:Wounded 1,2,4-benzenetriol 1874 3566 1945 1456 2004 1995 4040 2432 2189 1931 1307 2880 2218 1754 1369 1201 3324 1355 2257 1718 1740 3472 2054 1367 1-monostearin 987 450 1910 549 1032 902 393 705 100 481 265 120 1185 867 676 569 579 387 1035 789 875 224 641 693 2-hydroxyvaleric acid 771 931 1114 509 516 803 900 1778 1648 1575 1466 1145 913 1340 607 794 951 922 735 632 815 805 941 709 3-phosphoglycerate 2039 2005 1496 2361 3282 2096 3061 2583 1182 2727 2505 1437 1343 1006 772 995 2449 2677 1325 922 1235 1204 1742 2109 5-hydroxynorvaline NIST 2297 2403 2598 2679 2554 2857 2409 3001 2310 2153 2529 2229 2258 1907 2032 1948 2521 2521 2896 2965 2225 2496 3043 4073 adenosine 538 407 575 450 971 582 132 133 79 105 112 118 579 370 479 435 303 423 590 745 644 588 408 417 adenosine-5-monophosphate 2153 1650 2204 2454 2927 3657 2386 2418 2160 2139 2055 2347 2314 2236 2106 2518 1678 2899 2434 2732 2878 2264 3291 3217 adipic acid 2197 8148 2149 1860 2375 2368 8451 2612 2786 3689 2318 2894 2338 2046 1306 1200 3536 1507 2418 2380 1872 4537 2482 1843 agmatine 2334 2259 2461 3867 1553 1892 2576 1849 5597 2634 3227 3173 2739 1817 3941 2190 1572 3855 3391 2819 4961 3005 1910 4752 alanine 122481 121790 109758 60409 127477 155438 205814 8658 141398 124788 89824 133091 91238 34512 142573 66959 140582 138205 160150 165750 22986 116237 152137 134462 alpha ketoglutaric acid 1743 1705 1881 2752 2649 3516 1752 1875 1548 1677 1364 1433 2120 1680 1003 1622 1764 2789 2284 3182 2599 2276 1818 1889 arabinose 1867 1890 2040 2149 1602 2287 1128 5084 1471 1251 1336 1354 1677 2138 1502 1904 1820 1771 1953 3133 3073 2437 1494 3188 arginine + ornithine 29214 23914 24339 23111 16368 38112 27827 25459 26485 23088 20565 24915 16177 24611 23768 26265 23398 19528 22417 32062 37686 15180 50264 46282 ascorbic acid 662 759 487 470 604 510 905 1240 1012 938 859 1043 683 1047 734 586 387 688 610 1113 851 884 888 948 asparagine 184971 166504 218190 396681 190545 172219 193989 154463 169905 134135 152265 179077 167774 136767 373437 192416 249959 189174 196116 154345 165784 185200 185399 248457 aspartic acid 150584 147358 132985 130527 121826 152121 185060 207878 182640 195754 181544 189012 156470 152975 172271 183800 126211 152607 208216 213580 196640 167437 240358 188624 beta alanine 6114 5185 5716 4356 4699 5249 8823 40246 8547 85013 27673 6983 6061 6383 5422 4966 2600 4431 5625 5964 4591 5658 6287 4960 beta-gentiobiose 1163 661 734 957 871 686 574 728 211 418 609 869 742 886 850 996 591 652 257 1174 1074 1317 843 972 capric acid 5273 6204 4901 3913 5971 6826 3709 3089 2897 2131 2779 2685 6833 4854 3298 3723 6027 4593 5194 5444 7949 5546 5208 3785 cis-sinapinic acid 942 1567 1023 2508 4862 6847 789 1869 1766 1837 2048 1512 2457 2640 2579 1728 847 1547 2445 2716 4819 7603 5843 3120 citric acid 10725 8376 5743 2846 5398 6015 4078 5188 6140 4752 3322 4555 7725 5312 2832 2982 10321 6783 7069 8227 4463 6047 5044 4832 citrulline 2822 2444 3014 3720 1790 3062 3565 3558 2986 3325 3017 3483 2349 2986 3621 3047 3277 3402 2693 3129 3226 1378 3654 5738 cyano-L-alanine 6224 6914 6333 8876 6552 5983 5118 3123 5182 1217 4740 4477 6225 4110 8511 7182 8869 6193 7466 6036 5306 6856 7188 8495 dehydroascorbate 163570 163491 174967 117739 148727 192104 182455 155475 211644 195527 167064 215698 174461 206360 178303 178766 133263 185798 217051 242998 234347 195741 176201 192702 dehydroascorbate 1 163570 163491 174967 117739 148727 192104 182455 155475 211644 195527 167064 215698 174461 206360 178303 178766 133263 185798 217051 242998 234347 195741 176201 192702 erythronic acid 80202 81211 97701 101442 43590 38507 132378 179780 126283 178585 144600 170878 47403 89698 53858 116775 40529 49133 32336 53997 94396 63832 45136 33372 fructose 235409 284400 300655 269410 279531 352066 284890 317189 141180 163750 140311 219482 161640 152488 240193 160792 208853 242554 244564 265977 228393 352904 167603 317125 fructose-6-phosphate 5160 4860 4712 3958 4189 5253 5802 5531 5209 5010 4488 5285 4397 4969 2967 3391 5311 4614 4628 4312 5523 5441 5202 5146 fumarate 180903 184728 184596 125947 132217 144991 175204 271269 220884 299784 237302 239205 188815 500610 158461 579266 89512 112457 110148 178780 436851 193074 150350 71969 galactinol 95911 105705 99425 104950 117138 143764 124729 121731 168275 122029 108456 147759 118831 108622 99479 96814 81513 110814 151251 165643 143781 171420 113881 142574 galactinol major 95911 105705 99425 104950 117138 143764 124729 121731 168275 122029 108456 147759 118831 108622 99479 96814 81513 110814 151251 165643 143781 171420 113881 142574 galactonic acid 5158 5233 5129 518 4271 4868 4009 4713 1988 4365 3734 4573 4445 4880 4399 4698 4363 325 5602 6573 5761 7078 4714 5560 galactose-6-phosphate 64 114 217 122 474 278 99 112 111 104 126 77 277 85 6 255 410 352 23 203 341 86 543 696 galactose-6-phosphate_199932 1538 1413 1222 1172 1162 1369 1398 1435 1358 1111 1049 1359 1289 1300 741 845 1465 1334 1188 1144 1552 1720 1487 1439 galactose-6-phosphate_2 1538 1413 1222 1172 1162 1369 1398 1435 1358 1111 1049 1359 1289 1300 741 845 1465 1334 1188 1144 1552 1720 1487 1439 galactose-6-phosphate_200536 64 114 217 122 474 278 99 112 111 104 126 77 277 85 6 255 410 352 23 203 341 86 543 696 glucoheptulose 999 851 910 558 899 866 729 847 818 719 746 925 840 1074 1111 1004 752 1051 1084 1313 1449 1289 1194 1270 gluconic acid 333 324 270 883 419 391 222 396 343 259 265 509 301 329 250 234 221 711 371 495 397 439 231 406 glucose 116769 121027 142576 156785 144382 258037 92079 95939 57378 54473 46548 66419 84624 66700 100977 79389 109888 148599 115681 108577 91136 147045 59201 151306 glucose-1-phosphate 54589 42020 55440 36538 30324 34584 46793 38269 47467 46987 41208 57234 39555 46959 36126 43808 46558 52961 52636 61892 60510 46702 47132 63605 glucose-6-phosphate 7767 6826 6073 5703 6173 8279 8445 7871 7236 6764 6048 7566 6826 7291 3991 4484 7714 6850 7104 5588 7981 8596 7565 7878 glucose-6-phosphate 2 7767 6826 6073 5703 6173 8279 8445 7871 7236 6764 6048 7566 6826 7291 3991 4484 7714 6850 7104 5588 7981 8596 7565 7878 glutamic acid 382033 365318 374337 361825 290242 240590 261095 230805 190516 216632 224913 241988 250433 242858 349891 340639 284022 364440 431890 405053 278425 255206 208333 202302 glutamine 873841 1041650 1032124 1233087 1587140 1290010 1214876 1088569 1176823 986149 998619 1138210 1219442 983821 1537672 881268 1076451 1053644 1235014 1221490 1247389 1383749 1521353 1085594 glyceric acid 16857 15850 18593 5239 12929 12192 18720 19913 16046 21631 17121 12734 10516 18710 7727 19606 5116 12991 7769 10492 22525 7896 1564 7033 glycerol-alpha-phosphate 37867 38860 38507 32235 25803 31749 39350 40561 31684 39732 31715 35724 30227 34811 29319 30886 33532 32354 39663 38545 44057 50458 46401 43978 glycerol-beta-phosphate 1018 561 979 1115 425 546 783 805 386 958 743 771 500 557 784 1015 548 1020 1181 1302 1384 797 799 1395 glycine 718653 784923 635325 724624 425955 266472 648700 692392 798504 718573 827500 527648 231965 594793 652762 700994 331879 468690 278803 181015 534059 238196 407513 243905 glycolic acid 1725 4190 1828 2564 4780 5526 1363 2964 2837 2779 2535 2115 3681 3367 2489 1910 4074 2432 4730 3879 4056 354 5514 4150 hydroxylamine 91608 95476 110237 99757 116851 174615 204955 203557 207767 162375 127301 172366 149797 119256 102457 97919 131423 121472 144530 146610 163175 130360 168677 228731 idonic acid NIST 321 324 228 362 249 319 179 328 435 685 264 298 315 307 209 337 445 283 539 627 359 657 395 146 inositol myo- 303352 274295 217997 161473 180252 269946 189880 235648 175868 209098 185169 215896 268140 297306 228418 186816 177888 214239 274357 385465 142510 469969 255285 310945 inositol-4-monophosphate 2212 3420 2196 1726 2719 3192 2856 2133 2994 2351 1955 2811 3037 2389 2138 1548 1918 2133 2280 2039 2564 3850 3577 2619 inulobiose 77070 3823 831 1357 828 1702 572 541 808 397 774 703 913 593 1170 1095 750 1492 1195 1165 1749 731 1237 1766 isoleucine 6579 4686 5807 4325 2819 4928 8209 6224 6464 6427 6143 8133 4651 1148 6480 4048 12732 4305 6040 5158 613 5321 5212 4844 isopropyl beta-D-thiogalactopyranoside 10509 9115 7857 5257 8488 6189 6668 4435 4002 3869 4272 5471 9713 9851 6458 8603 5897 6266 10378 13849 14137 13717 16165 14862 lactic acid 46955 88356 23815 61129 100337 143155 96975 106792 80325 60249 40715 40463 88333 44010 51704 20864 95616 64018 58535 100045 65818 163642 156853 99844 lactobionic acid 3243 2134 2338 2225 1964 2666 2238 2069 2996 2322 2341 2461 2859 2605 2125 2036 2090 2218 2360 3366 3403 3217 2740 3001 lauric acid 16604 11080 7524 11814 24186 21115 4576 3973 3857 4008 3237 3704 23058 8393 7642 6233 10012 10864 23806 7801 9381 8543 8879 10127 leucine 4868 5624 4826 3223 9093 8626 7991 25723 7452 5047 4977 8408 9373 2866 13918 3365 8781 8599 8338 7767 2701 6891 8635 9063 linoleic acid 449 276 706 486 216 593 228 335 428 308 458 434 259 237 231 374 576 519 601 607 627 398 355 633 linolenic acid 4863 1844 5217 3674 1589 2827 2355 3128 1008 2239 3063 2853 2223 2559 2352 3225 5935 3168 4085 3361 4327 2525 2290 4148 lyxitol 3499 2331 3911 3463 1692 1430 1612 2522 3778 1150 3184 3256 3156 3387 3525 2199 1928 3118 2344 2229 3176 2225 2576 2110 malate 26727 27875 23031 19725 24816 26583 27956 28323 28101 35638 26344 27643 29501 40602 23053 31273 19686 26262 31796 37006 38429 27525 26454 22466 maltose 1730 530 552 1081 764 973 416 1070 264 191 427 355 382 603 472 543 677 1013 930 818 611 818 531 905 mannonic acid NIST 1498 1440 1423 1370 1267 1358 525 822 1248 551 732 936 1182 1353 1301 1516 1102 1264 1731 1957 1798 2214 1303 1626 melibiose 868 897 957 1182 839 1341 563 1005 1229 825 1062 899 1005 1193 1343 1097 1010 1185 1202 1230 1534 1542 1377 1693 methionie sulfoxide 2358 2611 2528 2590 2939 2566 1825 3416 3054 909 3629 3706 1987 2509 3057 2459 2097 2584 2423 2697 3045 3519 4391 2734 methionine 4466 3740 4296 2929 3919 5493 3818 3462 3648 3446 3358 3848 4743 3073 3366 3447 3662 4365 5649 6204 4122 2349 5752 5657 methionine sulfoxide 3211 3142 3181 3442 3350 3693 4055 5422 5080 5335 4862 5020 3244 3166 3771 3237 2910 3662 2553 3671 3972 4005 4468 3630 monopalmitin-1-glyceride 977 836 1212 690 782 1130 471 754 543 590 536 511 1137 1078 885 838 661 763 1298 1369 1357 877 1027 1143 myristic acid 607 769 550 530 631 672 642 515 651 713 508 902 676 636 513 479 825 468 904 662 806 766 759 588 N-acetyl-D-hexosamine 16176 18036 18378 22936 14426 15796 15321 20578 15616 13331 10406 16958 12203 13891 17562 15253 13124 15177 18307 22485 18567 27016 17372 22090 N-acetyl-D-mannosamine 10246 10403 8893 10845 9162 9919 9875 8621 11477 9608 9918 8871 9612 11870 13643 11833 7834 9670 12707 14185 16733 14507 13234 14923 nicotinic acid 859 1238 1132 10590 5751 7967 1146 3462 1322 2584 2241 1974 1140 1473 603 1287 722 611 5039 8478 15763 6703 7687 5127 ornithine 14889 4015 18675 26214 4829 13195 11339 17873 16990 14695 15741 12014 7906 4845 17253 22555 22134 23190 16679 12493 12195 3168 12241 43280 oxalic acid 271901 415520 274058 60405 72728 117162 49907 53545 37942 184586 600349 58690 680528 721940 168441 737457 973531 674933 71021 79621 38192 71978 103466 75306 oxoproline 630096 905941 623933 818811 918287 839227 791296 895021 818768 896779 842520 827264 759993 888501 871614 574950 603169 577671 739682 782510 858933 1011677 1233805 1021155 palmitic acid 5563 4482 5962 5267 3631 5304 4676 5208 6782 5345 5154 4951 4414 4010 3880 5268 7422 5896 6542 6372 8151 5201 5714 7292 pelargonic acid 26541 20855 22707 21336 13759 23200 15370 32043 28704 20758 26166 12548 14585 30651 16961 26450 17109 14659 12992 20343 45112 13861 19633 11662 phenylalanine 4020 4165 3964 4688 4678 4293 5365 6196 7044 5143 5971 5337 4712 3604 5805 4362 3618 4304 6150 6371 4012 4245 5480 7063 phosphoethanolamine 2810 2123 2719 4196 3871 3392 3709 4176 4823 2957 4190 4752 3307 3090 4620 3175 1780 4295 4261 3769 5569 4320 7288 5881 phosphoric acid 549859 654166 387525 26032 426370 35284 849485 868681 782220 769922 437894 632187 521726 371110 103521 405165 521683 502487 525654 474900 620711 106627 50883 620601 phytol 18493 17800 11614 14972 14633 11909 27305 18289 16323 11298 18691 17981 9470 17041 19181 19737 7802 10876 23196 34517 34253 35367 25668 37243 proline 634620 626729 614460 997543 616372 558396 303440 113179 181588 211130 386358 467792 689869 40136 508665 311821 632790 735480 697857 532747 110445 617786 307140 384956 putrescine 89094 67792 100027 147016 59530 77524 52857 48402 114719 58672 65792 69736 86975 60620 129478 84727 62711 135713 135122 119269 211352 76869 78221 192159 pyrogallol 1381 2707 1277 1039 1603 1640 934 1032 241 115 446 1250 1844 1396 939 706 2314 989 1666 1197 1212 2594 1565 981 raffinose 4280 4356 7340 11721 6508 9480 8114 5330 13023 4281 3937 6769 6698 4483 7034 10344 6569 7644 12631 13440 10474 16133 5028 9811 ribitol 982 763 689 534 1216 1503 838 805 1122 1546 815 874 1114 1048 1192 1021 831 883 1156 1724 1912 1786 1700 1927 serine 644142 688606 718520 487692 427588 512823 816033 769579 893830 924261 900614 908471 545280 926506 674347 749637 375771 375298 465113 470295 558622 283620 694837 324449 shikimic acid 19426 17990 17626 15385 15105 17277 14173 10803 14991 15394 14574 14718 16477 18885 14140 13466 15416 16778 18800 20725 19685 18812 20103 19059 spermidine 545 488 644 380 522 518 376 480 898 169 556 510 632 460 1343 428 520 373 522 745 816 411 651 695 stearic acid 19008 16439 20073 20793 19975 24793 21463 22911 41983 21168 18964 19541 18516 16132 15169 15178 25586 17995 22315 23408 29917 19787 27789 24533 suberyl glycine 9614 1312 9767 25548 4230 8605 13997 9184 19716 9873 15886 21818 5375 2218 14043 10771 17802 9330 10149 9420 9973 2078 5782 14733 succinic acid 76735 36752 58216 127485 74984 14067 62656 39767 29414 26390 41740 37686 13879 23526 19171 37881 51367 23069 34014 35576 43483 83729 91920 29028 sucrose 250458 4483 100408 116440 140518 107130 160651 169694 147063 110276 133006 134416 128092 135861 164950 97229 99716 106849 123499 139126 127771 187813 140980 167928 threonic acid 10317 11653 8215 12192 6163 4356 8061 7355 7106 1972 7268 11379 6067 8895 9056 10015 5747 6270 5269 6108 8779 13449 6883 5424 threonine 52772 47266 63729 43732 41211 39036 78700 65136 73347 63272 77425 89417 40889 73167 57130 72739 26770 44939 50225 57689 72473 45618 65762 34745 trehalose 2367 531 380 1373 1266 1286 446 505 600 7826 728 553 661 310 847 470 755 1059 1568 993 536 1007 605 1001 tris(ethyleneglycol) NIST ID - likely artifact 9014 9056 8269 8690 7208 10014 15187 14067 16093 4760 14931 15893 8829 11281 6118 7651 7418 6794 9301 10412 12459 8416 11111 8855 tryptophan 1922 1649 1668 2928 2660 2603 3507 5148 4913 3265 3681 4415 2823 2712 4033 2668 1581 2289 4130 4985 4899 4272 3679 4524 tyramine 30760 29092 29692 18148 25663 35481 25149 25950 33297 23469 19259 32271 37325 28514 17348 18077 24990 26261 29378 32269 36730 30171 26920 31206 tyrosine 3541 2811 3641 5462 4907 3879 4608 5932 5030 5146 4189 4504 4353 4024 7245 4325 3709 4110 5941 5143 6255 5128 4127 5516 valine 26680 25444 28678 16310 22212 26852 47124 35787 42002 38906 29708 38790 24285 11073 28215 22162 48098 24835 26157 24596 11345 27101 24158 25672 xylitol 2157 2148 2368 1604 2009 2047 2236 1384 1960 415 1436 2051 2024 2296 1765 1871 1915 1972 2579 2759 2981 2095 2467 2439 xylonic acid 2000 1804 2220 2105 2186 2546 1709 1483 1509 1641 1308 1817 1834 2093 1869 2043 1808 1781 2469 2944 2698 2868 2209 2637 xylose 20923 19019 19778 18874 17589 20297 14826 5655 16090 9212 5242 5634 19287 20273 15664 20996 15731 16849 19115 24288 24757 24527 17742 21555 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1,2,4-benzenetriol 239 522741 Fiehn 10787 C02814 205673 BinBase 1-monostearin 399 959625 Fiehn 107036 D01947 202835 BinBase 2-hydroxyvaleric acid 131 310750 Fiehn 98009 218773 BinBase 3-phosphoglycerate 299 611619 Fiehn 724 C00597 217821 BinBase 5-hydroxynorvaline NIST 142 494838 Fiehn 95562 200384 BinBase adenosine 236 917818 Fiehn 60961 C00212 211944 BinBase adenosine-5-monophosphate 169 1040943 Fiehn 6083 C00020 213958 BinBase adipic acid 111 475399 Fiehn 196 C06104 218815 BinBase agmatine 157 587051 Fiehn 199 C00179 212007 BinBase alanine 116 243537 Fiehn 602 C00041 199651 BinBase alpha ketoglutaric acid 198 507734 Fiehn 51 C00026 200425 BinBase arabinose 217 546892 Fiehn 7044039 C00216 202065 BinBase arginine + ornithine 142 619420 Fiehn 6322 C00062 199796 BinBase ascorbic acid 332 673155 Fiehn 54670067 C00072 199950 BinBase asparagine 116 553791 Fiehn 439600 C00152 199805 BinBase aspartic acid 232 480543 Fiehn 424 C00049 199612 BinBase beta alanine 174 435138 Fiehn 239 C00099 200544 BinBase beta-gentiobiose 204 967919 Fiehn 219994 C08240 214469 BinBase capric acid 117 451122 Fiehn 2969 C01571 213517 BinBase cis-sinapinic acid 338 718366 Fiehn 1549091 199283 BinBase citric acid 273 617288 Fiehn 311 C00158 199168 BinBase citrulline 256 622791 Fiehn 9750 C00327 202827 BinBase cyano-L-alanine 141 404014 Fiehn 13538 C02512 200605 BinBase dehydroascorbate 173 633331 Fiehn 210328 C00425 200336 BinBase dehydroascorbate 1 173 633331 erythronic acid 218 512521 Fiehn 2781043 212276 BinBase fructose 307 638631 Fiehn 439553 C00095 199188 BinBase fructose-6-phosphate 315 804605 Fiehn 603 C00085 201024 BinBase fumarate 245 390988 Fiehn 444972 C00122 199198 BinBase galactinol 204 1017113 Fiehn 439451 C01235 199189 BinBase galactinol major 204 1017113 galactonic acid 292 692399 Fiehn 12310779 C00880 202883 BinBase galactose-6-phosphate 387 828457 galactose-6-phosphate_199932 387 817783 Fiehn 99058 C01113 199932 BinBase galactose-6-phosphate_2 387 817783 galactose-6-phosphate_200536 387 828457 Fiehn 99058 C01113 200536 BinBase glucoheptulose 331 828610 Fiehn 102926 202881 BinBase gluconic acid 333 693140 Fiehn 10690 C00257 211990 BinBase glucose 160 649920 Fiehn 5793 C00031 199413 BinBase glucose-1-phosphate 217 594823 Fiehn 65533 C11450 199178 BinBase glucose-6-phosphate 387 809066 Fiehn 5958 C00092 199350 BinBase glucose-6-phosphate 2 387 809066 glutamic acid 246 529370 Fiehn 33032 C00025 199604 BinBase glutamine 156 600452 Fiehn 738 C00064 199776 BinBase glyceric acid 189 377001 Fiehn 439194 C00258 199174 BinBase glycerol-alpha-phosphate 299 591357 Fiehn 754 C03189 199419 BinBase glycerol-beta-phosphate 211 574994 Fiehn 2526 C02979 212582 BinBase glycine 174 368041 Fiehn 750 C00037 199588 BinBase glycolic acid 177 227487 Fiehn 3698251 C00160 202167 BinBase hydroxylamine 146 255313 Fiehn 10931771 C00192 205859 BinBase idonic acid NIST 333 698217 Fiehn 193325 199232 BinBase inositol myo- 305 729867 Fiehn 892 C00137 199164 BinBase inositol-4-monophosphate 318 845491 Fiehn 6349 C03546 200698 BinBase inulobiose 204 930708 Fiehn 25201864 C01711 202729 BinBase isoleucine 158 358756 Fiehn 6306 C00407 199785 BinBase isopropyl beta-D-thiogalactopyranoside 361 720878 Fiehn 656894 217835 BinBase lactic acid 117 216442 Fiehn 107689 C00186 199591 BinBase lactobionic acid 204 952195 Fiehn 7314 214401 BinBase lauric acid 117 547810 Fiehn 3893 C02679 201826 BinBase leucine 158 345953 Fiehn 6106 C00123 199607 BinBase linoleic acid 337 777102 Fiehn 5280450 C01595 199240 BinBase linolenic acid 108 779785 Fiehn 5280934 C06427 199206 BinBase lyxitol 217 575571 Fiehn 94154 C00532 199230 BinBase malate 233 462908 Fiehn 222656 C00149 199166 BinBase maltose 361 946798 Fiehn 447139 C00208 204171 BinBase mannonic acid NIST 333 689431 Fiehn 3246006 C00514 199322 BinBase melibiose 204 981832 Fiehn 440658 200816 BinBase methionie sulfoxide 128 605961 Fiehn 158980 C02989 218944 BinBase methionine 176 483425 Fiehn 6137 C00073 200533 BinBase methionine sulfoxide 128 637775 Fiehn 158980 C02989 218901 BinBase monopalmitin-1-glyceride 371 901207 Fiehn 14900 202859 BinBase myristic acid 285 634543 Fiehn 11005 C06424 199929 BinBase N-acetyl-D-hexosamine 103 746708 Fiehn 24139 C03136 200594 BinBase N-acetyl-D-mannosamine 205 733793 Fiehn 11096158 C00645 205676 BinBase nicotinic acid 180 354525 Fiehn 21829312 C00253 212606 BinBase ornithine 142 527822 Fiehn 6262 C00077 202829 BinBase oxalic acid 147 259625 Fiehn 971 C00209 207563 BinBase oxoproline 156 486399 Fiehn 7405 C01879 199593 BinBase palmitic acid 313 713542 Fiehn 985 C00249 199173 BinBase pelargonic acid 117 399163 Fiehn 8158 C01601 201810 BinBase phenylalanine 218 537760 Fiehn 6140 C00079 199798 BinBase phosphoethanolamine 100 604454 Fiehn 1015 C00346 199628 BinBase phosphoric acid 299 344674 Fiehn 1004 C00009 199165 BinBase phytol 143 761377 Fiehn 145386 C01389 199184 BinBase proline 142 364232 Fiehn 145742 C00148 199611 BinBase putrescine 174 587728 Fiehn 9532 C00134 206261 BinBase pyrogallol 239 494984 Fiehn 1057 C01108 214434 BinBase raffinose 361 1121372 Fiehn 439242 C00492 199180 BinBase ribitol 217 572822 Fiehn C00474 204361 BinBase serine 204 394656 Fiehn 5951 C00065 199440 BinBase shikimic acid 204 610984 Fiehn 8742 C00493 199162 BinBase spermidine 144 792258 Fiehn 1102 C00315 200990 BinBase stearic acid 117 787358 Fiehn 5281 C01530 199195 BinBase suberyl glycine 188 532293 Fiehn 6453952 200526 BinBase succinic acid 147 370518 Fiehn 1110 C00042 199210 BinBase sucrose 271 915457 Fiehn 5988 C00089 202121 BinBase threonic acid 292 497167 Fiehn 5460407 199262 BinBase threonine 117 409403 Fiehn 6288 C00188 199626 BinBase trehalose 191 947837 Fiehn 7427 C01083 199289 BinBase tris(ethyleneglycol) NIST ID - likely artifact 117 471814 Fiehn 203267 BinBase tryptophan 202 779834 Fiehn 6305 C00078 199775 BinBase tyramine 174 664065 Fiehn 5610 C00483 211928 BinBase tyrosine 218 671085 Fiehn 6057 C00082 199781 BinBase valine 144 313224 Fiehn 6287 C00183 199605 BinBase xylitol 217 563718 Fiehn 6912 C00379 199436 BinBase xylonic acid 292 588743 Fiehn 6602431 208695 BinBase xylose 103 542808 Fiehn 135191 C00181 200500 BinBase METABOLITES_END #END