#METABOLOMICS WORKBENCH kpaglia_20200910_102441_mwtab.txt DATATRACK_ID:2163 STUDY_ID:ST001523 ANALYSIS_ID:AN002541 PROJECT_ID:000000 VERSION 1 CREATED_ON November 9, 2020, 10:29 am #PROJECT PR:PROJECT_TITLE The effect of fasting and sirtuin overexpression on serum metabolome. PR:PROJECT_TYPE metabolomics PR:PROJECT_SUMMARY The levels of the sirtuins SIRT1 and SIRT6 are regulated by nutrient PR:PROJECT_SUMMARY availability in several mammalian tissues. In addition, overexpressing SIRT1 in PR:PROJECT_SUMMARY mice improves healthspan, while SIRT6 overexpression increases both healthspan PR:PROJECT_SUMMARY and lifespan. However, little is known about the impact of these sirtuins at the PR:PROJECT_SUMMARY in vivo metabolomics level. Thus, we performed metabolomics on serum taken from PR:PROJECT_SUMMARY 15 months old male mice overexpressing SIRT1, SIRT6 and SIRT1+SIRT6 as well as PR:PROJECT_SUMMARY WT controls. Sera were obtained from mice at three nutritional time points - at PR:PROJECT_SUMMARY fed state, after 4h morning fast and after 16h fast. PR:INSTITUTE Bar Ilan University PR:DEPARTMENT The Mina & Everard Goodman Faculty of Life Sciences PR:LABORATORY Laboratory of Prof. Haim Cohen PR:LAST_NAME Haim PR:FIRST_NAME Cohen PR:ADDRESS Bar Ilan University, Ramat Gan, Israel, 5290002 PR:EMAIL Haim.Cohen@biu.ac.il PR:PHONE +97235318383 PR:FUNDING_SOURCE Intramural Research Program of the National Institute on Aging, NIH #STUDY ST:STUDY_TITLE The effect of fasting and sirtuin overexpression on serum metabolome. ST:STUDY_TYPE untargeted metabolomics ST:STUDY_SUMMARY The levels of the sirtuins SIRT1 and SIRT6 are regulated by nutrient ST:STUDY_SUMMARY availability in several mammalian tissues. In addition, overexpressing SIRT1 in ST:STUDY_SUMMARY mice improves healthspan, while SIRT6 overexpression increases both healthspan ST:STUDY_SUMMARY and lifespan. However, little is known about the impact of these sirtuins at the ST:STUDY_SUMMARY in vivo metabolomics level. Thus, we performed metabolomics on serum taken from ST:STUDY_SUMMARY 15 months old male mice overexpressing SIRT1, SIRT6 and SIRT1+SIRT6 as well as ST:STUDY_SUMMARY WT controls. Sera were obtained from mice at three nutritional time points - at ST:STUDY_SUMMARY fed state, after 4h morning fast and after 16h fast. ST:INSTITUTE Bar Ilan University ST:DEPARTMENT The Mina & Everard Goodman Faculty of Life Sciences ST:LABORATORY Laboratory of Prof. Haim Cohen ST:LAST_NAME Cohen ST:FIRST_NAME Haim ST:ADDRESS Bar Ilan University, Ramat Gan, Israel, 5290002 ST:EMAIL Haim.Cohen@biu.ac.il ST:PHONE +97235318383 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - (7) WT fed_001 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa02_1.cdf SUBJECT_SAMPLE_FACTORS - (9) WT fed_002 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa02_2.cdf SUBJECT_SAMPLE_FACTORS - (18) WT fed_003 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa03_2.cdf SUBJECT_SAMPLE_FACTORS - (27) WT fed_004 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa04_2.cdf SUBJECT_SAMPLE_FACTORS - (48) WT fed_005 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa05_2.cdf SUBJECT_SAMPLE_FACTORS - (56) WT fed_006 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa06_2.cdf SUBJECT_SAMPLE_FACTORS - (65) WT fed_007 Treamtent group:WT - Fed RAW_FILE_NAME=161031cngsa07_2.cdf SUBJECT_SAMPLE_FACTORS - (7) WT 4h_008 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa08_2.cdf SUBJECT_SAMPLE_FACTORS - (9) WT 4h_009 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa09_2.cdf SUBJECT_SAMPLE_FACTORS - (18) WT 4h_010 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa10_2.cdf SUBJECT_SAMPLE_FACTORS - (27) WT 4h_011 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa11_1.cdf SUBJECT_SAMPLE_FACTORS - (48) WT 4h_012 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa12_1.cdf SUBJECT_SAMPLE_FACTORS - (56) WT 4h_013 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa13_1.cdf SUBJECT_SAMPLE_FACTORS - (65) WT 4h_014 Treamtent group:WT - 4h fast RAW_FILE_NAME=161031cngsa14_1.cdf SUBJECT_SAMPLE_FACTORS - (7) WT 16h_015 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa15_1.cdf SUBJECT_SAMPLE_FACTORS - (9) WT 16h_016 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa16_1.cdf SUBJECT_SAMPLE_FACTORS - (18) WT 16h_017 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa17_1.cdf SUBJECT_SAMPLE_FACTORS - (27) WT 16h_018 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa18_1.cdf SUBJECT_SAMPLE_FACTORS - (48) WT 16h_019 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa19_1.cdf SUBJECT_SAMPLE_FACTORS - (56) WT 16h_020 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa21_1.cdf SUBJECT_SAMPLE_FACTORS - (65) WT 16h_021 Treamtent group:WT - 16h fast RAW_FILE_NAME=161031cngsa22_1.cdf SUBJECT_SAMPLE_FACTORS - (6) 1 fed_022 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa23_1.cdf SUBJECT_SAMPLE_FACTORS - (8) 1 fed_023 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa24_1.cdf SUBJECT_SAMPLE_FACTORS - (17) 1 fed_024 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa25_1.cdf SUBJECT_SAMPLE_FACTORS - (21) 1 fed_025 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa26_1.cdf SUBJECT_SAMPLE_FACTORS - (35) 1 fed_026 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa27_1.cdf SUBJECT_SAMPLE_FACTORS - (52) 1 fed_027 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa28_1.cdf SUBJECT_SAMPLE_FACTORS - (55) 1 fed_028 Treamtent group:Sirt1 OE - fed RAW_FILE_NAME=161031cngsa29_1.cdf SUBJECT_SAMPLE_FACTORS - (6) 1 4h_029 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa30_1.cdf SUBJECT_SAMPLE_FACTORS - (8) 1 4h_030 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa31_1.cdf SUBJECT_SAMPLE_FACTORS - (17) 1 4h_031 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa32_1.cdf SUBJECT_SAMPLE_FACTORS - (21) 1 4h_032 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa33_1.cdf SUBJECT_SAMPLE_FACTORS - (35) 1 4h_033 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa34_1.cdf SUBJECT_SAMPLE_FACTORS - (52) 1 4h_034 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa35_1.cdf SUBJECT_SAMPLE_FACTORS - (55) 1 4h_035 Treamtent group:Sirt1 OE - 4h fast RAW_FILE_NAME=161031cngsa36_1.cdf SUBJECT_SAMPLE_FACTORS - (6) 1 16h_036 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa37_1.cdf SUBJECT_SAMPLE_FACTORS - (8) 1 16h_037 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa38_1.cdf SUBJECT_SAMPLE_FACTORS - (17) 1 16h_038 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa39_1.cdf SUBJECT_SAMPLE_FACTORS - (21) 1 16h_039 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa40_1.cdf SUBJECT_SAMPLE_FACTORS - (35) 1 16h_040 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa41_2.cdf SUBJECT_SAMPLE_FACTORS - (52) 1 16h_041 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa42_2.cdf SUBJECT_SAMPLE_FACTORS - (55) 1 16h_042 Treamtent group:Sirt1 OE - 16h fast RAW_FILE_NAME=161031cngsa43_2.cdf SUBJECT_SAMPLE_FACTORS - (13) 6 fed_043 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa44_2.cdf SUBJECT_SAMPLE_FACTORS - (14) 6 fed_044 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa45_2.cdf SUBJECT_SAMPLE_FACTORS - (15) 6 fed_045 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa46_2.cdf SUBJECT_SAMPLE_FACTORS - (19) 6 fed_046 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa47_2.cdf SUBJECT_SAMPLE_FACTORS - (29) 6 fed_047 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa48_2.cdf SUBJECT_SAMPLE_FACTORS - (38) 6 fed_048 Treamtent group:Sirt6 OE - fed RAW_FILE_NAME=161031cngsa49_2.cdf SUBJECT_SAMPLE_FACTORS - (13) 6 4h_049 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161031cngsa50_2.cdf SUBJECT_SAMPLE_FACTORS - (14) 6 4h_050 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161101cngsa01_1.cdf SUBJECT_SAMPLE_FACTORS - (15) 6 4h_051 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161101cngsa02_1.cdf SUBJECT_SAMPLE_FACTORS - (19) 6 4h_052 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161101cngsa03_1.cdf SUBJECT_SAMPLE_FACTORS - (29) 6 4h_053 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161101cngsa04_1.cdf SUBJECT_SAMPLE_FACTORS - (38) 6 4h_054 Treamtent group:Sirt6 OE - 4h fast RAW_FILE_NAME=161101cngsa05_1.cdf SUBJECT_SAMPLE_FACTORS - (13) 6 16h_055 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa06_1.cdf SUBJECT_SAMPLE_FACTORS - (14) 6 16h_056 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa07_1.cdf SUBJECT_SAMPLE_FACTORS - (15) 6 16h_057 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa08_1.cdf SUBJECT_SAMPLE_FACTORS - (19) 6 16h_058 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa09_1.cdf SUBJECT_SAMPLE_FACTORS - (29) 6 16h_059 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa10_1.cdf SUBJECT_SAMPLE_FACTORS - (38) 6 16h_060 Treamtent group:Sirt6 OE - 16h fast RAW_FILE_NAME=161101cngsa11_1.cdf SUBJECT_SAMPLE_FACTORS - (16) 1+6 fed_061 Treamtent group:Sirt1+6 OE - fed RAW_FILE_NAME=161101cngsa12_1.cdf SUBJECT_SAMPLE_FACTORS - (20) 1+6 fed_062 Treamtent group:Sirt1+6 OE - fed RAW_FILE_NAME=161101cngsa13_1.cdf SUBJECT_SAMPLE_FACTORS - (28) 1+6 fed_063 Treamtent group:Sirt1+6 OE - fed RAW_FILE_NAME=161101cngsa14_1.cdf SUBJECT_SAMPLE_FACTORS - (36) 1+6 fed_064 Treamtent group:Sirt1+6 OE - fed RAW_FILE_NAME=161101cngsa15_1.cdf SUBJECT_SAMPLE_FACTORS - (39) 1+6 fed_065 Treamtent group:Sirt1+6 OE - fed RAW_FILE_NAME=161101cngsa16_1.cdf SUBJECT_SAMPLE_FACTORS - (16) 1+6 4h_066 Treamtent group:Sirt1+6 OE - 4h fast RAW_FILE_NAME=161101cngsa17_1.cdf SUBJECT_SAMPLE_FACTORS - (20) 1+6 4h_067 Treamtent group:Sirt1+6 OE - 4h fast RAW_FILE_NAME=161101cngsa18_1.cdf SUBJECT_SAMPLE_FACTORS - (28) 1+6 4h_068 Treamtent group:Sirt1+6 OE - 4h fast RAW_FILE_NAME=161101cngsa19_1.cdf SUBJECT_SAMPLE_FACTORS - (36) 1+6 4h_069 Treamtent group:Sirt1+6 OE - 4h fast RAW_FILE_NAME=161101cngsa20_1.cdf SUBJECT_SAMPLE_FACTORS - (39) 1+6 4h_070 Treamtent group:Sirt1+6 OE - 4h fast RAW_FILE_NAME=161101cngsa21_1.cdf SUBJECT_SAMPLE_FACTORS - (16) 1+6 16h_071 Treamtent group:Sirt1+6 OE - 16h fast RAW_FILE_NAME=161101cngsa22_1.cdf SUBJECT_SAMPLE_FACTORS - (20) 1+6 16h_072 Treamtent group:Sirt1+6 OE - 16h fast RAW_FILE_NAME=161101cngsa23_1.cdf SUBJECT_SAMPLE_FACTORS - (28) 1+6 16h_073 Treamtent group:Sirt1+6 OE - 16h fast RAW_FILE_NAME=161101cngsa24_1.cdf SUBJECT_SAMPLE_FACTORS - (36) 1+6 16h_074 Treamtent group:Sirt1+6 OE - 16h fast RAW_FILE_NAME=161101cngsa25_1.cdf SUBJECT_SAMPLE_FACTORS - (39) 1+6 16h_075 Treamtent group:Sirt1+6 OE - 16h fast RAW_FILE_NAME=161101cngsa26_1.cdf #COLLECTION CO:COLLECTION_SUMMARY 2 to 5 drops of blood were taken from the facial vein of each mouse using CO:COLLECTION_SUMMARY sterile 5mm goldenrod animal lancets. Blood was allowed to clot for 30-80 CO:COLLECTION_SUMMARY minutes at room temperature, then centrifuged 1,000 x g for 15 min at 4°C, snap CO:COLLECTION_SUMMARY frozen with liquid nitrogen and stored at -80°C. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY 4 genotypes/3 time points, 5-7, Genotypes: WT, Sirt1-OE, Sirt6-OE, Sirt1+6-OE TR:TREATMENT_SUMMARY Time points: Fed - 4h fast- 16h fast #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 2 to 5 drops of blood were taken from the facial vein of each mouse using SP:SAMPLEPREP_SUMMARY sterile 5mm goldenrod animal lancets. Blood was allowed to clot for 30-80 SP:SAMPLEPREP_SUMMARY minutes at room temperature, then centrifuged 1,000 x g for 15 min at 4°C, snap SP:SAMPLEPREP_SUMMARY frozen with liquid nitrogen and stored at -80°C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY primary metabolism by GCTOF CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples (18) WT fed_003 (27) WT fed_004 (48) WT fed_005 (56) WT fed_006 (65) WT fed_007 (7) WT fed_001 (18) WT 4h_010 (27) WT 4h_011 (48) WT 4h_012 (56) WT 4h_013 (65) WT 4h_014 (7) WT 4h_008 (9) WT 4h_009 (18) WT 16h_017 (27) WT 16h_018 (48) WT 16h_019 (56) WT 16h_020 (65) WT 16h_021 (7) WT 16h_015 (9) WT 16h_016 (17) 1 fed_024 (21) 1 fed_025 (35) 1 fed_026 (52) 1 fed_027 (55) 1 fed_028 (6) 1 fed_022 (8) 1 fed_023 (17) 1 4h_031 (21) 1 4h_032 (35) 1 4h_033 (52) 1 4h_034 (55) 1 4h_035 (6) 1 4h_029 (8) 1 4h_030 (17) 1 16h_038 (21) 1 16h_039 (35) 1 16h_040 (52) 1 16h_041 (55) 1 16h_042 (6) 1 16h_036 (8) 1 16h_037 (13) 6 fed_043 (14) 6 fed_044 (15) 6 fed_045 (19) 6 fed_046 (29) 6 fed_047 (38) 6 fed_048 (13) 6 4h_049 (14) 6 4h_050 (15) 6 4h_051 (19) 6 4h_052 (29) 6 4h_053 (38) 6 4h_054 (13) 6 16h_055 (14) 6 16h_056 (15) 6 16h_057 (19) 6 16h_058 (29) 6 16h_059 (38) 6 16h_060 (16) 1+6 fed_061 (20) 1+6 fed_062 (28) 1+6 fed_063 (36) 1+6 fed_064 (39) 1+6 fed_065 (16) 1+6 4h_066 (20) 1+6 4h_067 (28) 1+6 4h_068 (36) 1+6 4h_069 (39) 1+6 4h_070 (16) 1+6 16h_071 (20) 1+6 16h_072 (28) 1+6 16h_073 (36) 1+6 16h_074 (39) 1+6 16h_075 Factors Treamtent group:WT - Fed Treamtent group:WT - Fed Treamtent group:WT - Fed Treamtent group:WT - Fed Treamtent group:WT - Fed Treamtent group:WT - Fed Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 4h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:WT - 16h fast Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - fed Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 4h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt1 OE - 16h fast Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - fed Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 4h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt6 OE - 16h fast Treamtent group:Sirt1+6 OE - fed Treamtent group:Sirt1+6 OE - fed Treamtent group:Sirt1+6 OE - fed Treamtent group:Sirt1+6 OE - fed Treamtent group:Sirt1+6 OE - fed Treamtent group:Sirt1+6 OE - 4h fast Treamtent group:Sirt1+6 OE - 4h fast Treamtent group:Sirt1+6 OE - 4h fast Treamtent group:Sirt1+6 OE - 4h fast Treamtent group:Sirt1+6 OE - 4h fast Treamtent group:Sirt1+6 OE - 16h fast Treamtent group:Sirt1+6 OE - 16h fast Treamtent group:Sirt1+6 OE - 16h fast Treamtent group:Sirt1+6 OE - 16h fast Treamtent group:Sirt1+6 OE - 16h fast xylulose NIST 554 413 362 1054 562 516 97 542 664 722 430 806 622 393 591 678 722 489 407 441 1042 884 909 417 572 398 643 755 115 752 364 726 508 431 769 724 630 587 787 325 357 432 377 381 817 682 793 369 461 255 447 434 366 361 355 265 578 552 647 467 540 538 640 765 389 520 388 574 444 343 482 458 674 378 xylose 4542 3156 4548 2465 14779 4653 1891 2949 2592 1826 1908 2894 11035 1778 1614 2031 3052 1852 972 1996 1652 2073 4541 1275 1142 996 1585 2655 2886 4866 2383 2486 2209 5075 2347 2180 4410 1791 2637 1757 1601 6058 10966 3009 1771 14283 3200 3450 3572 2695 2381 5169 11752 1807 1711 2070 2228 2262 2142 4020 1674 2568 9719 1380 10095 3635 1904 8273 5243 2092 1852 2432 2488 2763 xylitol 330 367 336 455 407 386 353 441 324 379 438 426 478 371 386 321 615 529 578 464 350 309 328 402 368 428 247 457 442 318 314 390 324 267 366 411 363 526 570 439 421 273 358 272 318 420 473 363 437 462 247 642 447 392 437 428 342 588 399 380 444 379 387 414 462 518 398 482 324 1500 351 412 676 693 xanthine 308 432 1805 927 44 3399 828 368 542 1252 52 2696 1744 396 443 760 427 57 160 151 973 1479 1481 271 322 162 1226 2548 1828 726 211 58 263 414 452 1782 2237 611 394 596 186 275 459 301 1061 1358 2280 396 881 266 1062 105 1502 296 506 390 1243 467 1925 192 282 1234 76 1439 585 570 94 305 570 219 279 343 414 1975 valine 139495 155702 160870 146358 145250 92445 81304 157443 97235 185182 109307 87629 101068 77628 130798 118169 85247 118329 96918 88702 129443 149523 134140 145148 138184 153334 173223 84115 74610 107151 74684 83849 75796 108055 54626 97507 77809 104574 71857 107914 83279 147868 149728 143584 95426 140308 137106 90057 59406 68932 81384 82427 114544 89421 74548 65125 83816 74492 67794 127872 83184 143387 105352 141221 97517 105189 96684 93012 84491 100311 74057 96182 80336 88422 uridine 349 330 310 567 572 831 427 1016 756 523 545 831 667 605 539 788 1154 674 626 737 755 449 509 336 688 545 430 1302 765 569 602 804 708 644 901 998 759 534 1187 588 917 242 301 265 645 387 733 835 664 758 587 743 552 711 680 798 558 602 679 147 829 497 959 439 420 271 553 806 796 758 501 726 856 1120 uric acid 2127 4372 3074 8685 8073 3053 3371 4843 2491 3776 4491 3804 5149 5818 3372 6046 8734 5545 3724 5231 3270 2379 3294 2236 5026 3503 2108 4443 3940 4082 4215 5753 4541 3113 6206 6053 6961 4495 10557 4704 3957 2116 2993 3570 2751 4640 3355 2944 3669 3095 3768 4099 4530 4656 4233 4378 5252 5913 4365 3228 4953 2970 5909 3847 3797 2537 4051 5123 4801 5285 6563 6155 7082 8881 urea 270659 323846 443960 469427 377399 481719 469415 521116 387056 520756 250865 458625 207246 307070 367516 459604 360532 393633 615495 391216 374480 462456 411202 193896 329699 296720 365781 415183 434981 259019 328630 468108 361519 294377 425956 203190 301313 348433 436746 410481 379293 277396 429844 452316 455864 318479 394794 163382 475334 456860 393177 500459 479476 374373 636612 510081 337668 668859 443025 386697 432994 374986 453881 368655 450846 368106 446182 383893 411321 478070 165659 492072 471915 515335 uracil 365 453 400 597 387 543 501 942 864 296 440 106 710 574 511 569 448 571 711 475 412 332 581 307 560 708 260 278 418 459 308 549 469 434 516 637 514 474 906 772 320 221 182 207 317 684 207 343 486 606 501 807 1134 420 394 488 490 422 610 318 546 422 855 405 571 336 640 843 836 663 401 582 627 932 tyrosine 88950 85731 86249 79405 97033 74439 28328 64322 31695 81626 39211 28943 30631 35564 74295 44091 30268 52421 35304 37536 66004 86706 66886 87429 77614 91637 86681 23630 31966 30042 37690 26273 28934 44365 32638 48674 34468 41798 42811 43037 35902 73596 69203 74140 81643 94949 68618 33073 28462 30801 25524 65870 38232 29445 54762 49389 33171 65093 41720 73586 60239 73065 29542 72698 51325 40876 32486 36684 44212 44258 42587 35416 47212 42408 tryptophan 79522 89888 93623 74034 92290 59019 48329 54782 57490 117582 71426 48191 81173 30634 62118 70896 31663 54310 31996 61729 65938 84606 77408 82774 61430 77442 106690 51378 46347 58205 46589 44137 78004 71257 41269 48021 55962 56388 47273 51711 78023 94258 97723 120118 82813 117936 82461 62314 60271 54721 59003 71346 45196 66602 57925 55749 61423 35581 47739 90816 62728 91443 40026 104333 73646 67162 55958 48635 49050 61571 58689 39118 56440 44102 tocopherol alpha- 610 529 162 704 595 290 656 950 107 840 680 301 347 696 403 433 743 846 536 924 115 660 283 619 336 571 797 381 310 28 638 792 1042 1245 709 707 62 592 483 780 1186 938 1062 1381 192 830 670 885 530 903 560 913 759 681 914 948 764 1150 586 660 1264 440 837 333 694 607 783 402 235 604 889 840 667 29 thymidine 152 60 155 122 242 209 302 354 592 231 137 527 338 215 153 298 366 681 347 269 120 195 691 145 162 424 171 194 132 173 345 296 76 56 176 175 524 159 451 440 100 286 149 91 146 142 163 155 112 184 125 129 1089 203 159 125 161 537 543 160 479 128 309 102 183 172 88 372 160 265 75 467 418 216 threonine 37161 33725 32723 33722 42181 34043 24669 24750 15672 41428 21974 19745 17584 25973 41572 24318 17482 27073 20957 21579 37088 43520 42380 37632 36848 37601 38930 15857 21521 22444 20951 21195 18786 16912 21898 37618 23189 22380 21308 35906 56700 46871 39861 44339 40776 33420 39757 22464 17490 14295 12960 18585 29975 17526 26671 22953 32492 21116 26212 44621 21329 39464 20433 41894 26940 23644 20742 22793 24785 19309 28390 24657 27032 23809 threonic acid 2600 840 3467 3230 2724 2360 4039 2087 3760 2608 3070 3529 3994 4103 2232 5251 5020 5354 5715 5112 2904 3047 2449 1684 2912 2574 2123 3764 5224 3004 2940 3816 3591 3111 5110 5823 3393 3391 4502 4514 3838 2489 2654 1452 3076 1644 3508 3241 3196 2946 2802 2826 5017 3294 4113 4879 3149 3789 4103 2421 2603 2622 3543 2531 2650 2618 3277 2755 2937 4038 3459 4452 2976 5285 taurine 33234 26097 30973 49587 20441 25670 29635 26140 27873 55989 32419 36611 59547 59349 44128 36537 76988 56148 49664 59235 40224 50301 43694 47874 49733 53816 32711 53344 59773 55956 46606 39551 28543 45010 62564 85060 44074 49465 57518 54296 43962 28661 53912 40442 23074 35070 49251 39882 35691 25773 50337 47450 55841 33001 39737 31377 40614 62544 62431 24815 49452 40665 61242 41413 46867 31649 47733 38874 26955 42882 57435 47002 44049 40411 sucrose 363 393 328 367 388 690 344 351 110 190 232 145 176 227 319 206 523 164 305 190 331 253 2213 362 221 548 293 369 247 219 161 399 307 125 79 175 123 179 355 249 145 224 87 147 425 197 315 410 175 154 210 233 285 216 124 318 39 219 166 105 158 2089 1141 178 296 207 81 157 140 154 156 177 304 187 succinic acid 2153 1696 3847 1049 787 2274 1093 1352 3386 1629 1253 2329 2148 2510 4982 1597 842 911 927 1223 2291 2059 1522 3550 2688 3893 1827 2124 3152 1168 2098 1035 2315 3112 728 2014 1988 669 2435 2067 3488 1907 1938 1519 3777 1190 2817 2654 3554 5052 441 2175 1043 3079 1984 3158 1819 1795 1199 3243 917 4228 1100 2562 2817 4897 3162 2582 3529 3882 1006 1258 2369 2530 stearic acid 234402 195150 244614 236171 270443 305083 353820 396352 277323 238371 253205 292376 215198 195163 166873 300455 216558 255159 357968 330367 246681 235184 193918 173748 233408 150522 208433 293429 316671 218999 213471 340000 318614 220892 337541 314088 241154 265725 334594 187950 255100 186377 214452 248786 236750 252199 209340 260772 199060 216846 270743 310567 256036 229074 250981 247075 269900 381938 243773 170170 352562 158346 219883 219631 233304 211332 210405 196228 233622 218747 268060 242383 237031 249496 sorbitol 2254 3228 2949 2274 2559 1973 517 2720 3334 1834 2723 2131 2656 2549 2923 2174 2351 1550 1777 2765 2539 1897 3657 2464 3194 3099 2183 3706 3156 1891 2328 2580 4349 3828 3478 3319 674 1734 1858 2278 4476 2524 2491 2224 2984 2014 2343 1775 3401 3119 3903 937 1222 3012 367 2339 2629 1896 1750 2436 1639 4005 3351 3671 1586 4149 2172 3245 4648 2015 1012 397 2181 3752 serine 27735 77877 40611 34922 53943 34769 21987 38068 21918 38586 25025 17050 16610 22087 39900 5674 26537 41537 20179 19798 40605 38852 44039 39656 43869 37610 35263 21433 31168 24842 21993 20025 17989 18491 35439 36530 28506 24593 30856 33295 12889 19475 36702 42045 47995 58300 42878 25146 18198 14453 15239 35276 29396 21345 33181 36271 40898 20151 36773 35744 44068 52680 23763 38719 17848 26895 21848 26735 25640 23047 38190 30038 35425 27292 salicylic acid 106 77 178 155 210 208 191 229 493 251 178 1050 433 99 177 614 245 1258 194 239 208 259 255 193 189 138 169 173 171 144 126 413 143 182 180 121 1021 139 1433 134 156 204 173 153 157 220 178 126 89 621 178 176 173 257 120 122 104 311 123 221 218 171 188 210 151 1644 158 146 251 210 157 157 267 238 saccharic acid 381 354 438 611 259 472 287 254 335 444 319 490 308 216 449 253 325 359 489 233 302 249 393 337 393 387 324 387 378 196 229 356 277 94 316 350 287 291 433 236 228 240 336 345 468 248 373 251 287 288 266 252 436 317 270 303 311 333 310 270 198 387 433 332 377 454 295 300 346 105 190 319 269 475 ribose 878 1717 2287 1692 4871 2612 1685 1575 2497 1254 2040 1984 1636 1201 804 3148 2529 1811 1273 1414 3451 1214 1965 553 916 1135 553 2615 2224 1748 797 2335 1571 836 2531 3524 4302 1712 1575 1633 1209 2361 1309 1889 1685 1791 2192 1144 1212 891 1522 846 1413 1003 1014 1350 2983 1805 2816 3027 2531 624 1583 1728 1493 1366 834 1774 2177 1093 1866 1317 1625 730 pyruvic acid 14239 12835 9611 11114 8375 11557 10000 6876 9451 8747 9418 10598 6879 1503 10153 10851 9695 14167 12352 11872 8840 14652 14572 13391 9315 8073 14655 6071 6722 10355 13429 6118 8586 2160 8204 2439 13096 15031 9100 15797 2920 17976 15322 7638 10258 12782 9001 11260 11076 8791 10097 16043 10310 8582 13425 10150 10711 10141 14559 14274 10745 9350 9213 8635 1394 10056 1349 8931 9267 11135 12663 11142 9793 7726 p-tolyl glucuronide 10 9 86 47 47 57 341 56 459 46 39 495 102 471 42 224 836 343 631 735 46 144 271 43 51 14 36 124 417 426 202 214 98 98 260 313 967 583 686 457 215 30 87 27 57 78 54 298 163 126 162 248 236 360 394 146 434 144 337 21 213 96 171 93 138 69 303 181 392 465 129 481 397 611 pseudo uridine 1180 856 1556 1721 1145 1811 1992 2035 1694 1270 1718 2918 1910 1949 996 1955 1394 1461 2496 1497 1062 1200 1205 1086 1070 847 856 2221 2007 1881 1734 2164 1853 1184 1825 1579 1690 1384 1805 1258 361 866 1175 1052 1405 1175 954 1985 746 1833 1780 2446 2716 1376 1457 1775 1556 1785 1852 1384 1405 486 2069 1227 1951 1271 1931 1682 1783 2017 1171 1964 1852 2077 proline 88089 83911 48983 52440 59400 31899 18273 33762 18297 65431 22345 26606 21329 31161 51619 17795 13430 18092 12533 12691 48388 46237 45553 52285 61591 64969 57305 16287 21948 32912 9728 18432 5427 26595 13653 34148 27291 16213 13073 15690 14805 38726 43376 35909 22021 60806 64139 17433 7569 15430 12501 17053 39927 20793 18098 11338 30129 29792 19414 41376 24924 53780 24565 61660 17341 30623 17882 19535 17840 12478 20791 27709 15391 31831 pinitol 1189 812 814 1054 161 1227 426 347 233 413 103 246 504 416 649 55 58 43 30 82 718 614 1059 675 500 738 496 302 327 152 146 256 739 262 93 47 123 36 44 54 25 875 603 1380 1109 833 1001 183 176 415 1121 81 845 91 27 63 324 28 57 1173 45 919 424 292 438 1059 328 376 165 101 55 37 46 154 phosphoethanolamine 785 575 1161 1702 961 1104 1067 913 263 1071 988 1050 813 825 1054 838 1449 541 1384 744 1673 752 500 632 1352 446 413 1175 1672 681 767 1056 1050 478 1774 986 588 473 1904 531 501 283 416 911 976 1157 981 550 555 350 555 429 710 569 803 1181 1017 498 1079 267 221 1092 1227 881 639 787 686 237 680 1031 692 720 428 1644 phosphate 9704 17164 24424 20206 20521 17941 38332 60378 23945 22469 32387 28269 16004 24881 21615 47069 33768 29083 37630 29350 23254 19778 14634 15843 26942 15431 9808 42116 28520 8489 33109 39856 35316 30876 35926 26436 19702 20818 36913 37321 22614 12902 14069 22589 14020 17165 20299 24256 25631 28915 18266 44555 21625 44094 44356 33495 31789 33058 23983 11069 30303 22685 36062 21785 24681 34609 42539 33678 12542 36221 27259 28190 33541 60743 phenylalanine 27418 44942 24436 27600 31771 25197 14497 29749 17263 32722 22453 12457 17957 15379 25833 21624 19241 26976 18665 20007 23887 25970 25065 25500 27179 26037 28105 11794 14808 18292 17607 14363 17863 17927 14291 18713 14884 18082 17160 19246 18025 29956 26021 29976 31323 37367 26161 18398 16330 17728 17172 23298 19122 18754 20158 20346 22681 21932 16631 24694 20695 28335 20897 25191 19127 19872 17885 18013 17457 19447 16081 15853 20099 18579 pentadecanoic acid 7593 6096 8866 6098 9116 7899 12707 11696 11471 8806 8697 10867 9880 10130 7181 9084 6739 9944 10333 11020 7049 8349 6934 7015 6419 7939 7372 10848 11054 8236 11565 8906 12436 11154 11539 10341 8844 8427 8659 8140 13610 9235 10047 10047 9662 9576 7614 11195 13287 14353 13133 9865 9692 13214 12916 14384 11551 12454 4221 8901 11229 7488 7447 7089 1095 12180 10141 8300 10712 7128 10916 2377 7291 2774 pelargonic acid 8496 8283 13491 10965 14493 17052 14719 17436 11415 14239 10761 10000 13302 13397 8228 16919 17686 17665 14407 14852 10975 14185 11118 9468 8844 9552 10634 13501 13968 12991 13543 14952 19590 13882 17411 15051 11608 14680 15446 13907 17732 15227 13709 13225 8883 14876 13967 14277 10437 11054 5055 17945 18019 13232 15058 15545 14160 23826 14391 11253 12615 10654 12744 13947 14942 11748 16054 12991 13257 20706 18125 20066 20798 23718 palmitoleic acid 284 155 305 315 831 406 2863 5019 2098 643 2636 898 584 1384 115 3123 811 3035 2643 1107 700 429 380 272 346 299 336 2919 1655 2528 3414 3638 1812 1222 2876 1142 831 2253 1023 323 1513 644 897 1135 382 1469 706 4837 1816 1656 3117 5025 3633 2222 2883 2266 1182 7618 1500 206 2799 244 593 496 1635 458 3040 1341 1933 2185 1354 3216 1582 2378 palmitic acid 25670 18688 27247 24675 33257 31637 48039 61509 36390 30715 40352 33533 26833 28085 19913 46926 30438 44054 47398 43945 30455 27411 25784 19777 24981 18484 25096 42826 38732 33555 38476 49417 39945 28519 42500 40829 27515 37911 41045 21737 36062 26470 28458 32359 24832 33691 26540 42032 27007 28830 44747 53501 48302 30189 37738 32880 32194 68855 37036 22601 47594 17864 28369 27257 29962 24627 32724 29170 33379 33608 35586 39409 33155 38312 oxoproline 106026 209995 142150 163558 214346 145139 258749 183971 165768 151817 222377 227146 135712 178755 148015 187834 152283 211254 183041 154457 156897 129329 150472 144388 164263 146063 112554 212204 260045 204069 151013 257270 169328 145984 215858 162558 149903 143237 184480 153845 132378 136618 127259 173627 137738 201614 176186 150702 118439 122140 104279 149049 194870 159552 162266 154621 228298 164026 152048 103950 187827 180217 238163 147920 127271 172380 156358 207274 196862 99616 177606 165008 149259 175064 oxalic acid 509 225 330 423 456 245 612 432 776 515 513 552 812 876 507 771 1275 911 984 1131 390 292 512 62 440 495 542 572 781 528 658 795 998 449 888 1518 775 978 999 936 1946 527 657 630 626 494 557 1038 729 540 687 824 826 500 322 1123 698 940 338 542 581 659 549 403 527 477 578 768 727 1013 595 896 945 219 ornithine 67155 71970 36963 52590 79011 50805 30806 39725 15638 53480 44358 22376 25035 32721 36823 20958 29146 35742 22435 24576 37343 39088 58075 46195 57532 44005 64907 22188 28492 44972 23993 43862 27862 23762 27820 35459 29221 26260 32685 26357 21356 61567 45416 52987 42080 53985 49545 34068 17780 12100 26876 37118 39776 19013 24859 22482 36872 31996 21918 46866 35000 41560 27848 45818 31241 26649 23728 26737 25152 24606 32326 22629 23182 23762 oleic acid 2042 618 1592 1067 2913 1507 6714 9367 3622 2102 4215 2558 1559 3392 1083 7468 3310 6394 7209 5528 1676 1764 531 489 1535 1109 1615 6326 3645 4463 6088 6753 4368 2206 6274 4235 2148 5457 3341 1338 3619 2051 1916 2576 1674 3624 1719 7588 2931 3129 6529 12214 9758 3624 6430 3867 2485 18431 5078 1300 6545 908 1333 1922 3540 1210 5078 3368 3923 4659 3747 7111 4080 5681 N-methylalanine 2754 2652 2766 7064 2654 1429 4049 3804 5078 5013 4350 4469 5962 12382 4999 8246 3479 8011 6861 2954 4345 4763 5539 5822 1904 4963 4175 2054 6294 6423 4307 5456 4838 4308 10486 6682 5492 6381 7325 6237 8530 3843 5791 6074 1322 5053 5437 4840 1179 5543 5355 4045 8529 7296 9806 8426 10775 6730 10080 5186 5584 6930 6325 7442 6875 4062 7930 5718 4539 9043 8493 5319 5867 7845 N-acetylglycine NIST 127 64 276 213 265 141 395 429 748 158 877 670 508 453 96 1342 1185 1292 1510 1306 168 178 204 159 173 168 163 884 842 278 637 1170 486 366 901 1112 437 1534 1395 724 809 51 260 222 164 129 135 481 229 299 549 854 212 912 1178 1113 418 1110 874 208 539 274 440 195 433 242 1085 593 742 1487 676 924 1321 1480 n-acetylglutamate 427 1024 680 428 1424 1215 986 1586 662 551 925 977 484 608 442 843 837 1023 918 424 423 514 554 413 315 285 402 576 641 480 1178 822 918 611 534 456 778 418 622 919 486 582 496 574 1122 882 496 936 909 596 378 1185 631 48 741 963 624 555 602 571 718 506 610 422 570 632 485 683 458 554 667 767 986 1202 myristic acid 654 674 1154 927 1642 1175 2128 4706 652 1154 2393 1617 1100 1398 588 2525 1514 2241 2497 2049 1192 1122 919 727 1040 619 808 2115 1760 1491 2395 2687 2165 1429 2615 1875 1097 1849 709 982 1841 996 1208 1503 991 2283 957 2629 1283 1266 2445 3710 2666 1534 2192 1757 1353 4950 1488 884 3029 691 1245 816 1648 910 1091 1374 1816 1899 1631 2204 1739 1831 myo-inositol 29032 26244 31510 44007 24708 43152 23956 22955 21948 36328 23473 40152 25465 23469 32842 21070 33679 20397 31442 18500 32831 24773 27835 31929 34198 31862 23847 34034 22458 21515 22278 21071 27413 24430 25050 22530 19405 17000 27733 22768 17160 25534 29895 33443 38383 20575 36921 26583 24180 26035 21426 22046 30718 20594 20349 25876 21848 19193 23506 28316 19754 32701 40159 25237 23214 35307 28766 23156 21929 21467 20517 26511 18482 22239 methionine 10858 9338 10193 8057 9787 3613 5112 7117 3895 11120 6739 5178 4207 8783 8446 6307 3808 8312 5943 5311 7316 9718 9117 9208 10272 10247 10238 3965 4877 6707 3676 5671 3744 8058 7083 10827 6872 5409 5614 5654 5699 7778 8878 7162 4239 9237 11443 5520 2038 3593 3339 3151 9020 5828 8589 5999 8877 8442 7553 9082 9409 10018 5644 8768 6439 6808 4672 5950 5413 4513 8665 7999 5356 6491 methionine sulfoxide 3096 4041 2393 3461 4410 2477 2622 3880 1610 3077 2113 1957 1311 2228 3485 1597 2332 2951 2043 1757 3809 3175 3208 2407 3962 2558 2135 2995 1937 2341 1502 3400 2381 2421 3665 3014 3376 1825 2819 2696 1436 2511 1769 2008 2576 2701 3564 2553 908 1177 1026 1854 3698 423 1706 2158 3126 1820 2043 1438 3819 1526 3350 2712 1383 2793 981 2760 2628 1216 1968 2333 2305 2732 methanolphosphate 561 806 941 1102 1872 853 1681 2154 1139 2294 1666 1090 636 812 1305 1367 1082 1359 1308 822 970 1080 1276 696 934 1033 470 1477 1667 1021 971 1679 1870 1506 1456 787 545 719 1178 1336 945 1111 687 1898 1226 1124 2186 700 486 670 913 667 592 1071 1690 1855 1882 1036 1254 684 2384 999 990 1595 611 694 666 1075 1359 1143 667 1623 862 1691 mannose 8707 5290 9918 7442 10021 10013 35065 19755 18764 9025 24498 32853 19001 33161 7249 31079 25039 33707 43406 38232 7711 8883 6750 6091 6599 7058 5679 25446 26847 20933 21814 22683 23436 18174 33813 30987 25306 27700 23294 26374 31306 7937 9357 9579 8018 12551 13283 19528 20202 18204 23320 19235 25217 27583 37168 27959 28697 26893 27203 10153 26483 8678 21181 7472 20762 18007 18728 17883 16892 22749 29465 27485 24264 20506 mannitol 3350 864 3066 2053 877 2434 3989 654 1008 1923 1010 484 1930 1409 1365 734 610 753 1551 961 1847 1510 2531 1607 1004 1542 1661 1370 1304 640 1252 2152 5489 1487 2016 941 733 1102 514 1005 902 1428 2245 3039 2593 1373 1658 1286 1118 1686 1604 1156 3969 949 1740 1885 2965 996 942 2233 797 440 2910 1181 2382 9648 1304 1300 1273 1054 1503 1271 971 1005 malic acid 5089 5059 6786 1968 2215 4757 4237 2941 8324 2428 1410 5274 4442 4121 8983 3761 2316 1773 1614 2277 5967 5718 4950 5677 4373 7200 3099 5706 8072 2712 7306 1839 1596 7666 1577 2782 6431 4008 5441 6962 4433 4768 4481 3573 7892 5415 4982 5637 7456 8241 2938 7104 2254 5301 3930 6016 3502 4407 2304 8166 2073 12394 2133 4151 7616 6748 7495 6312 7733 6513 2082 3345 5380 5699 lyxose 1436 878 1422 1802 4677 1386 1794 1083 759 688 2693 1159 883 707 1732 268 1039 854 1260 561 1379 951 1379 852 605 948 387 1354 2961 1592 619 2581 1050 456 440 769 1167 546 1018 476 534 1870 815 1578 694 951 2001 1052 1120 3037 610 1556 845 443 656 782 1046 615 635 3221 602 1174 3037 514 3112 983 2535 452 1602 614 1074 728 798 933 lyxitol 452 1505 1998 2439 1318 2409 1018 915 1068 1797 914 1472 1142 804 1921 949 1172 822 1191 777 1674 1714 2208 1499 755 1170 1286 1087 1302 1325 831 1081 1028 898 1065 922 905 776 785 642 816 1620 1508 1850 2480 1323 1678 1338 1050 1160 1333 1186 1572 878 1028 1116 1128 953 912 1896 841 1901 1327 1914 1802 1450 1040 1092 1090 1145 912 1135 1036 1242 lysine 85234 28880 87775 62988 39280 94489 71544 35540 47010 79249 51912 57110 53576 70971 50572 33753 28570 34906 81609 48134 45399 69478 83685 69769 27620 67206 88378 28468 61396 63944 63476 31825 34265 42235 48387 49140 29737 61391 22547 53023 8098 106805 74526 94720 80404 42796 56300 55234 48905 35467 61770 60985 60204 38730 94665 69586 58976 63888 50516 102459 36462 55993 25960 67886 80206 38457 63436 54866 40659 57970 76917 67439 50469 45964 linoleic acid 2616 1033 1210 1543 2879 1632 8050 11280 3229 2301 4098 2374 2027 4469 1199 7764 3600 6498 8028 6596 1938 1962 760 1032 1928 1345 2037 7002 3894 4331 5340 7301 5103 2969 7644 5200 2333 2541 3969 1439 5733 2083 2594 2647 2063 4374 2247 7281 3567 3040 5792 12689 10242 4466 7669 4673 2899 19871 5208 1497 6315 1492 2076 291 4174 673 6694 4230 3197 5780 5306 8725 3866 4842 leucine 92639 101711 130763 119344 107074 62811 53020 127705 87374 128929 99195 51996 77479 59874 89993 104780 70825 96411 76013 75061 92712 101488 78340 101062 101626 128454 120873 74310 62911 86675 53269 74860 53784 76398 57594 90081 60066 84099 61494 72188 82457 84817 89544 88501 55131 91672 105644 72360 45524 58553 77692 55060 102772 90378 67356 59289 79191 68897 53973 76619 72687 105504 90948 100664 65750 81761 89180 86545 68992 84510 58922 95703 65847 84954 lauric acid 2068 1844 3385 3130 2902 2857 4468 4610 3105 3753 4308 2377 1350 2713 1700 4913 4923 5033 4414 3558 1645 3953 3415 2235 1723 2261 2472 3147 4164 3573 6940 4612 4739 3424 4837 4061 2387 4116 3649 3068 5419 3384 3069 3810 1605 4063 1719 2152 2035 2316 4508 4734 5237 2764 4503 3752 3166 6841 3425 2292 4755 2251 1418 3771 4273 1823 2632 4216 3421 4832 3830 4274 3485 5107 lactic acid 886515 681707 569470 823765 515917 816366 488508 297691 756749 479396 655597 670925 898918 889441 948065 547808 969632 512960 461973 603026 895056 814828 963307 946196 962477 816264 785820 761640 564996 917089 906453 704602 725469 823614 618281 611686 1000438 815755 735047 986377 621285 758447 676477 465396 835317 446615 689427 788984 974240 850124 738303 671807 572741 623788 493904 521256 519234 391519 947114 924635 578776 800334 945472 767034 788166 756555 891448 988213 867530 879203 724756 671368 953868 644180 lactamide 1671 545 699 994 642 694 638 450 2086 761 780 804 1963 1490 1199 564 1961 820 648 1574 682 926 2061 2369 1000 2187 1948 469 533 1755 1925 887 583 870 692 1248 1676 1960 859 2358 1652 1567 1652 618 903 610 791 1379 2174 739 1415 1627 1268 592 466 546 718 1159 2328 1689 812 809 1354 762 1550 940 2150 2540 765 1681 1739 1635 1980 727 isothreonic acid 322 226 443 549 354 467 504 424 579 391 485 593 596 492 330 326 815 378 823 491 338 343 380 144 453 386 281 220 563 451 250 493 538 414 471 607 497 432 577 439 510 321 328 452 436 335 416 592 529 711 510 670 688 429 662 457 442 577 697 299 506 349 380 391 572 443 575 450 674 508 512 546 562 862 isoleucine 54423 67874 76731 71811 76297 63578 47935 80578 56425 81404 69320 57347 50350 51519 62488 77335 57874 84642 74556 62367 58915 61774 54898 63450 64822 78444 77710 46526 45356 53884 45564 54913 46583 56898 37188 55628 42023 65951 47334 65262 52879 69552 62079 68358 55427 59118 68526 53254 38022 36907 44807 45739 65238 56479 51005 51542 46543 45929 40870 55194 49894 65973 61846 67127 49845 49399 54853 58858 54312 59103 40862 61492 50195 57740 isohexonic acid 367 385 438 665 259 472 287 254 316 444 319 490 308 216 449 253 325 359 489 233 302 249 393 337 393 432 324 387 378 196 229 375 277 177 316 194 287 291 433 236 228 240 296 345 468 248 373 251 286 288 266 252 255 317 270 303 311 333 260 270 198 387 371 353 377 451 295 300 346 331 190 130 269 475 isocitric acid 1041 874 1474 1251 777 1470 1548 1540 1688 864 508 2269 1956 1086 875 1593 1943 1301 1436 1727 1035 1078 815 923 866 791 556 1362 2012 958 1526 1293 1314 1290 1392 1450 1124 1256 1572 937 1308 646 907 1172 1342 1207 1238 1622 1717 1947 1542 2248 1567 1031 1504 1545 1041 1506 1240 891 884 1018 1383 900 2105 1615 1873 1642 1775 1745 1293 1036 1327 1943 inosine 5567 3903 3976 9338 1240 12647 3461 1419 1848 16544 863 6997 3488 2442 1984 8681 2490 174 2905 2016 15599 12506 12268 2691 1628 3225 12257 8219 3599 3789 1790 1029 3024 1770 4351 7985 8711 3345 1752 1845 1539 5372 4670 5650 11654 14242 15282 2792 2590 1367 2370 1039 3042 1625 1573 1895 4233 3766 9459 3266 519 5414 2023 10534 1901 1985 725 939 1811 793 1314 2230 2881 5518 indoxyl sulfate 336 256 1055 608 690 564 423 276 722 307 399 786 308 487 580 461 567 365 570 466 446 725 676 479 311 323 229 379 686 507 971 480 337 415 379 566 559 373 592 507 323 374 348 469 600 225 613 408 355 450 312 374 336 389 302 412 368 418 330 449 431 384 620 486 712 307 439 588 846 400 304 447 330 623 indole-3-lactate 847 920 1281 1244 861 915 727 975 660 970 829 619 740 427 1028 536 495 878 806 524 701 944 984 980 749 879 636 699 561 759 703 736 909 606 693 444 428 621 497 549 688 1044 1028 1187 1014 834 1157 714 885 1332 842 786 650 1183 719 675 934 629 316 1089 615 654 1081 913 897 892 1017 776 671 762 465 848 750 601 indole-3-acetate 626 372 173 249 477 170 529 294 62 333 439 96 203 332 282 172 360 216 128 137 655 768 501 352 208 210 188 283 355 324 258 426 182 198 185 187 457 203 435 155 59 518 311 689 208 723 516 374 224 542 173 379 223 179 205 228 227 154 136 495 171 895 380 285 370 124 642 369 365 186 70 442 252 355 hypoxanthine 3142 612 3953 1557 20 12062 1261 530 3255 2012 40 8210 2950 793 817 764 660 92 307 367 10686 3334 2849 632 604 1114 2165 6070 4657 691 350 83 348 824 651 4161 2084 1278 480 1165 326 386 504 286 6461 1750 7040 653 2527 628 2266 197 2666 529 780 468 1737 609 5391 420 230 3487 106 2673 1320 1887 175 641 963 582 475 576 777 3176 hydroxylamine 69134 118908 131324 142159 142893 186412 200838 199043 114437 126362 168446 140839 120987 108588 107676 133266 125974 94722 213354 118005 138963 104092 109637 73766 90927 77184 73120 116177 175017 112854 117805 198826 194546 87332 222330 84611 64581 96189 213290 95601 109251 81373 79661 162243 159252 186001 112558 73623 70203 116324 119663 122650 131696 93094 127134 163767 141464 109737 124347 59441 200390 121946 136503 125064 94781 89255 95853 112202 138339 125430 83065 116046 95193 139421 hydroxycarbamate NIST 3820 3495 6356 7270 6683 5441 7045 8425 11648 6563 6337 4825 6817 5849 3969 5807 8686 6189 8878 10011 6614 4963 8412 4642 3740 6659 5575 4716 7259 8174 9658 7489 6701 4115 9726 5464 4461 6573 9371 5875 8168 7239 6174 7417 5127 6279 4566 4808 5884 4488 8170 7136 9307 3478 6551 6862 4961 10369 9409 2711 6036 4242 6373 4896 6547 3296 6856 8511 6589 9083 6525 8701 8040 6121 hydrocinnamic acid 901 7275 2336 1462 1879 1307 695 3320 497 1911 832 350 495 261 1427 329 310 295 129 270 1659 2531 1362 1807 1939 1790 2069 539 878 876 731 782 547 870 692 237 315 217 313 297 257 2287 2229 2563 1689 5844 2016 424 502 1051 789 1003 729 174 355 408 662 470 277 2180 866 619 804 1734 899 938 494 781 728 249 376 429 339 327 histidine 6808 3674 11601 7791 4452 4034 5540 3317 2417 6624 3096 4045 4459 5148 6513 3067 2375 3320 3641 2614 5611 6410 9137 7225 5073 6311 6349 2629 4689 6761 3140 2647 2719 3413 3942 4768 2338 4801 2087 4283 5122 10964 5240 4499 6595 6336 6444 5110 4459 3248 5001 6137 6324 3787 7127 5203 1583 6666 1637 9885 3101 4313 2835 6493 6640 3620 6127 4928 3448 2796 5967 5608 3861 3726 hippuric acid 789 388 2557 1955 992 1473 1107 494 1583 1519 567 1404 1075 203 702 244 461 137 157 105 747 1331 995 989 932 1037 978 631 1394 795 712 550 387 569 406 254 632 246 623 266 150 1563 1061 1225 1711 692 1234 692 931 308 359 223 572 342 146 268 667 81 262 1483 138 461 1164 708 710 2087 417 1199 686 356 373 187 259 1123 hexuronic acid 1056 1002 1855 2004 1796 1627 1694 1589 2472 1585 2516 2798 1999 1574 1857 1739 2008 2283 2643 1660 1565 1677 1348 1222 1160 1508 1085 1995 2916 1151 1458 1931 1903 1864 1824 1868 1812 1606 2092 1824 1913 1336 1415 1585 1677 1325 1526 2394 2979 843 1638 2437 2001 2467 2532 2912 2039 2128 1771 1462 1639 1172 1742 1537 2633 2177 1771 1930 2650 2898 1565 1921 1840 3513 hexitol 979 589 1045 886 686 878 858 706 39 852 630 1021 929 560 982 635 874 742 336 416 1193 824 202 1059 756 942 728 975 898 799 636 674 948 722 1067 884 778 562 862 493 713 856 827 1073 1103 632 1065 790 168 731 680 597 1020 961 1034 1143 714 774 839 429 635 985 745 983 958 899 570 889 849 871 742 1042 778 1094 hexadecane 1085 1807 4156 2324 1524 1141 6505 1628 7880 3185 2485 3571 2955 5745 1922 3942 7669 1176 2393 2098 998 973 6220 1648 1142 2341 2422 2267 4379 3151 1060 6499 4569 3185 6025 8244 2820 7399 6080 2327 1873 1282 2628 2582 4983 1056 1021 1704 3993 3207 1660 2163 3252 2718 3324 1032 2810 11711 2922 3108 6334 2713 4505 2523 2418 2022 7751 4874 3586 1066 8313 1666 1496 1213 heptadecanoic acid 2788 2318 2726 2593 3362 3482 4370 5805 2769 951 2393 3721 2428 2578 1915 3596 2480 3029 3891 3806 3309 1886 1689 1138 2527 1917 2266 3489 3596 2563 2612 3509 3411 2650 4104 3574 2348 2873 3358 2229 2439 2275 2150 2758 2524 3388 2410 3443 2436 2637 3036 5207 3587 2887 3112 3139 3093 6175 3033 2195 4575 1930 2644 1827 2864 2474 2349 2204 2941 2651 3505 3382 2958 2983 glycolic acid 2302 2193 2325 2472 1136 2410 2955 1554 2405 3976 2540 1956 2630 3219 2144 2717 4825 4139 2831 3534 2555 2956 2486 3524 1468 2071 3252 713 2965 2813 3789 2041 4753 1718 3608 2484 3042 3540 2990 3539 1968 4030 1232 1732 3640 4023 1456 3012 2766 184 2815 3776 1880 1479 2667 2113 1578 3057 3290 3068 2336 3239 1870 818 3696 2668 2274 2330 2457 2626 2396 2097 3187 1989 glycine 31419 52579 43102 41226 45463 46952 41719 55153 34208 41476 39255 39599 44266 38214 37233 39103 39149 39888 43793 36843 43925 38886 41263 36768 44448 38493 76861 35382 42416 35270 32227 55451 40024 28621 52261 43824 36865 30708 53840 42619 31779 27840 48149 47288 17195 52939 50046 28054 22617 24566 26052 43497 51560 31973 37227 40239 37817 52542 46731 38283 54550 46923 40480 44097 32054 33122 35661 33894 38140 35300 44512 45275 40500 43938 glycerol-alpha-phosphate 913 1407 2704 1557 1722 2454 1352 1613 2035 2663 1868 678 1660 2298 1220 2624 2185 1579 2104 1544 1880 2295 1901 842 2118 2241 1740 3420 2120 2060 1796 2055 2543 2261 2868 2377 2855 1562 2068 1491 1801 1617 1708 2309 2496 1039 2683 2324 2297 1619 2010 1526 2876 1239 1849 1881 3126 1183 2679 1484 1753 2615 2431 2124 2219 2060 747 2524 2343 1328 2686 2235 1847 3519 glycerol-3-galactoside 757 747 922 967 440 1244 365 100 198 827 123 580 339 32 912 557 75 52 73 44 540 893 685 718 608 986 695 239 309 257 230 199 358 216 81 49 124 103 107 93 66 940 595 850 1068 683 582 231 233 239 516 166 277 42 39 87 156 35 51 1299 66 483 296 708 384 586 152 443 258 67 33 95 74 292 glycerol 51033 34895 68572 43424 64483 60267 85578 123567 108144 57430 104311 94566 73987 96089 46161 100496 67034 96468 95990 86083 58634 40577 43351 39058 32578 40560 51877 85287 83428 67124 96261 91249 89322 98623 79889 67682 61918 97956 75162 53650 101202 63394 65901 84524 81336 75927 56834 126739 106809 101658 98186 105262 89443 124799 106174 106871 81882 155836 89075 65286 109366 53218 53808 42884 111741 75884 113647 86219 78115 132404 81242 110829 88555 97064 glyceric acid 1237 1182 1987 1706 2214 1657 1592 1860 1930 1679 1564 2398 2120 3651 1010 2372 2961 2360 1980 1785 1508 1184 1346 1137 1407 1423 1246 1902 2248 871 1871 2695 3670 1490 2037 1635 2359 1724 2373 2417 1888 1271 1820 2648 1804 1318 1844 1814 2013 2083 1574 1956 2169 1035 2346 2923 2088 2382 2111 1869 1512 1779 1465 488 2315 951 1691 1723 2248 3048 1712 2191 3461 3395 glutamine 29995 27470 22570 16679 31610 25214 35207 27951 25136 14009 37154 33052 29953 12112 12041 19978 17462 28553 34606 26842 16479 15044 21013 14148 10413 13086 24197 14571 23171 30694 22499 30816 29452 19650 19874 28957 18555 17941 12325 16285 38001 26178 21387 28045 17341 33886 17926 30953 27024 19978 33868 35323 27879 18647 42698 23892 17648 42505 18456 37532 19020 15810 13618 22414 35988 15779 31168 25778 22651 33118 19883 38054 24685 23288 glutamate minor 889 4734 3318 1571 2391 3452 1273 3529 2602 3500 1352 2612 1036 1703 3290 2188 3894 1965 1918 1949 3928 2237 2506 2524 4686 2776 2188 3346 1968 714 618 1798 1913 2649 2444 3469 3415 1648 1497 1702 1440 1878 2236 2356 1489 3654 3836 2701 1673 1801 2130 1439 2627 1506 1495 1805 1239 2975 2734 1628 3693 3466 2787 2347 2515 2700 1432 2060 2364 1912 1977 2287 2683 4462 glutamic acid 3741 10162 7691 4021 5023 6346 4204 6137 5213 6524 3373 6976 4802 4427 6160 4693 7038 3189 3622 4353 8392 5182 5634 5889 8184 6089 5526 8268 7301 3814 2804 3738 4216 5139 5564 8438 6643 4312 4561 3604 3567 4336 5031 4878 4567 8019 7776 5908 4008 4036 5215 3519 6279 3455 2859 3670 5711 4984 6187 4214 4260 7631 5064 5395 6203 5581 3809 5018 5258 4133 5722 3307 4753 8265 glucose-6-phosphate major 190 146 377 305 254 428 221 304 488 352 298 555 1033 314 290 413 643 370 238 267 555 259 192 308 69 380 215 1689 1055 262 419 313 315 280 591 452 971 353 780 317 300 195 293 193 620 158 269 326 345 433 582 188 327 337 294 375 147 179 286 256 267 214 427 249 357 169 277 385 245 311 380 370 351 2207 glucose 254146 212298 313898 176527 289570 230164 469853 238191 477466 320588 308127 392648 387671 381607 288798 287911 199353 307405 277531 351445 230478 265188 206396 253359 210519 294152 270360 390298 400603 262171 450985 218220 463925 474263 310906 331480 341522 286052 240152 297620 542650 370257 389037 366122 368823 304637 251893 391288 590074 636773 520018 233426 297540 603406 485473 592578 498999 321495 248610 322599 308985 287465 235209 259601 399481 517141 361607 290633 375218 198330 403199 373771 236606 312333 gluconic acid 540 277 470 564 223 312 217 174 94 211 58 177 110 52 316 69 50 68 132 79 347 382 482 239 481 173 136 175 159 131 67 167 213 78 115 96 63 39 105 25 78 162 138 280 550 266 261 42 54 185 200 115 141 130 48 76 169 144 62 242 170 645 193 311 170 284 69 87 162 60 89 61 56 174 galacturonic acid 747 408 1081 873 580 1008 930 451 936 830 626 1632 927 765 934 1213 905 911 1588 761 872 1158 492 501 813 648 550 1079 1413 453 872 935 976 718 774 1152 438 703 1101 787 909 682 711 659 415 540 918 1171 850 1101 1070 767 1243 1178 1205 423 906 685 949 879 600 786 918 738 1310 1377 703 770 968 1602 691 918 748 1241 fumaric acid 3112 2019 3439 1606 1578 3101 1726 3392 5024 1741 1776 2933 3691 3235 4201 2094 3001 1756 2674 2186 1672 3022 2669 3128 2453 4113 1958 3095 5285 2187 4580 2498 2139 3945 3197 3352 3848 3277 3738 4083 2946 3126 2475 2264 4409 3760 2593 3823 4055 2420 4159 6758 2985 2872 2472 3490 2110 4453 3310 4901 2348 5966 1425 2037 4220 2346 4486 4638 4819 4587 2437 3724 4273 3242 fucose 2568 1729 2946 3174 2283 3219 4259 4192 5568 1879 3748 5650 4819 4726 2028 5362 6369 5296 7070 4713 2449 2703 2851 1964 1860 2325 2291 4552 5064 3501 3228 3833 3318 3098 4528 4506 4933 4060 5207 3261 4575 2665 2762 2414 3194 2684 2800 3978 4231 4314 3874 4878 4139 3722 3656 4656 4186 5946 4450 2303 5775 2379 3430 1832 4443 3315 3476 3616 4033 4289 3531 4332 4793 5065 fructose 1018 1011 1050 745 807 1082 1282 1078 653 827 689 1035 1474 914 949 461 1285 746 758 699 945 1087 3029 997 1958 1786 915 1397 1227 1270 903 1188 1090 806 1373 1118 633 374 950 457 855 757 719 785 972 726 851 696 1331 866 893 645 819 708 552 806 807 518 730 666 704 1109 1974 507 903 809 737 867 814 618 954 813 949 588 ethanolamine 10534 7573 9903 20731 9478 13458 12988 17804 9047 11447 11832 14104 9456 11306 11420 12825 12756 10662 14665 9993 15564 9301 8950 8282 171 9385 7415 11062 10859 9186 9594 10601 11810 10252 10235 10319 9383 11693 15437 11145 11484 7489 8249 8902 10254 14931 11939 9498 10360 10010 10349 16229 13227 14004 10353 202 11711 19411 13653 7650 22501 10713 12235 8700 10125 11174 19404 10248 176 15968 11620 22960 12223 13026 dehydroascorbic acid 480 323 387 693 472 430 334 413 397 631 716 425 352 812 658 693 532 698 896 710 406 798 526 584 911 674 456 639 438 601 667 695 494 454 882 289 449 738 1447 964 534 563 459 580 402 452 550 604 358 612 500 555 614 1199 645 648 560 593 1205 663 455 456 821 522 636 383 481 612 620 578 574 828 644 560 cystine 1052 699 476 757 557 428 583 395 418 899 1255 343 757 718 739 759 718 1635 1090 1210 396 669 790 1292 445 613 845 366 578 752 1080 519 486 634 727 909 392 964 392 970 1325 894 942 747 435 474 791 645 817 532 891 704 804 1079 1053 1092 861 431 435 845 428 799 421 680 840 528 1356 731 537 1837 1218 724 750 462 cysteine 1875 1735 3055 1161 1351 557 1392 1231 1470 1883 1976 1860 2131 2247 1885 1442 889 1223 1133 1327 1314 2339 1429 2589 1628 1809 1800 1374 1471 1886 1011 1135 604 2199 833 967 1666 1350 478 774 1525 1510 2037 1205 744 1393 2245 1660 872 1370 1511 522 1164 1895 882 886 1851 668 1091 2009 899 2818 1657 1744 2050 2124 1849 1658 1543 1205 1834 1460 1103 1758 creatinine 9222 4650 4027 2871 1698 1895 3682 4233 4713 5127 3494 6783 7581 11391 4677 6996 11067 17820 5651 12319 3411 3968 6143 9360 6033 9052 6763 9094 4538 4361 8155 2152 3098 5505 4069 16631 16536 8745 5184 14250 5481 6971 7507 3023 3509 3011 6097 9395 8327 3083 6560 7025 9261 5585 9812 7179 5300 12235 11110 8301 10311 9123 5802 5382 9799 6989 9735 7077 5831 11596 13866 10257 12719 5891 conduritol-beta-expoxide 2159 2008 2210 2905 1859 2668 1370 672 684 2463 696 1045 1062 498 2476 515 724 414 603 528 2188 2254 1912 2193 1895 2046 1835 1166 1150 1278 688 786 1150 1067 782 557 612 499 636 548 471 2121 2422 2432 2165 1548 2120 858 724 916 812 533 1469 611 609 667 782 427 619 2842 456 1394 1519 1509 1062 1441 1093 847 746 556 452 598 469 654 citrulline 5528 2332 3696 3874 1671 3041 1847 2234 1891 2385 1353 2441 2872 2832 1870 1811 2776 1609 1998 2439 1942 2346 3443 2664 1484 2041 2222 1420 2123 3769 2603 1376 2604 1760 1507 3455 1543 2257 1073 1650 2387 3978 2261 2599 2276 2729 2540 3329 2199 1316 2545 4132 1499 1314 2013 1402 2656 2426 1078 2992 1788 2841 863 2400 3404 1839 2714 2395 1918 2248 2811 1763 2058 2135 citric acid 63266 50903 86405 94181 55170 96865 95518 80887 97199 82416 89728 143438 107546 61120 65852 96689 115026 74865 95670 97844 61571 69995 54775 55656 52659 56254 47782 99453 126453 57938 89843 72946 76467 89084 76584 79293 73176 78291 93285 57019 80648 55090 64176 71986 83787 88087 78403 103765 100366 117405 90114 123997 94680 73877 91888 90604 61597 86633 73774 61602 54879 68392 86695 64799 124808 94516 96550 86873 109178 97723 82392 69808 72230 114940 cis-gondoic acid 35 40 78 50 69 75 91 97 67 112 99 104 75 60 23 17 93 125 69 115 92 50 37 31 72 32 40 110 72 73 152 93 104 80 99 96 84 113 108 57 89 84 79 56 132 93 59 187 83 77 122 242 128 60 85 104 112 212 135 46 128 39 75 51 85 98 74 87 96 104 72 125 97 135 cholesterol 116404 89335 170306 142931 218276 139337 149146 174505 137089 144845 216165 157716 127951 143006 114556 222235 184664 265822 237434 216490 145671 173290 158285 144661 130994 124748 133172 167729 167388 176339 152749 245613 183894 152243 212711 170565 189340 161816 199251 177936 182806 158291 175274 207409 155743 118489 183193 150375 124741 132604 168191 119695 238759 147022 194398 196583 184729 161409 189537 142104 181160 122575 179347 187262 144941 120708 127325 125279 184999 156769 177792 171207 170580 230615 capric acid 227 171 82 257 106 248 329 360 209 385 318 264 348 227 175 391 512 286 481 377 247 477 246 266 189 113 127 280 328 282 377 430 461 299 405 353 132 289 233 295 469 433 407 321 212 139 229 315 208 315 529 388 452 280 175 304 412 303 112 168 357 204 247 272 201 255 272 301 225 518 176 339 368 367 beta-alanine 396 656 550 703 617 682 361 794 378 815 553 669 322 340 644 421 520 247 322 346 688 522 604 328 456 320 286 512 715 426 221 733 665 421 485 396 229 314 493 278 333 264 221 299 578 1030 611 277 244 355 509 331 575 311 292 275 648 213 454 251 669 493 702 695 403 445 303 563 524 416 431 395 482 823 benzoic acid 7914 9427 9282 8534 9974 10662 12695 10414 10529 9974 12056 10034 10696 9334 6693 12775 12341 14469 13978 14084 8138 10979 10100 9430 7433 7663 9599 9980 12224 11373 11201 11858 11565 8443 15030 11434 8341 11199 13102 10816 11511 10304 9199 11387 9156 10026 9415 11423 6608 6347 12691 12423 5235 9322 11093 10359 9135 17621 11131 10427 12762 9443 10853 9360 11215 6680 10730 6732 8094 12725 12106 12474 12501 12642 behenic acid 886 761 967 947 802 1196 1309 1318 820 1032 1017 1260 834 908 757 1101 854 1057 1289 1151 903 970 868 736 938 640 738 976 2405 785 796 1114 1118 868 1456 4430 961 838 1394 850 8725 730 940 1021 898 1017 844 3730 850 968 576 1180 1048 738 1093 1061 901 1302 1428 619 1394 894 959 1121 1050 960 982 685 914 836 1137 897 1052 1038 aspartic acid 5045 3786 7411 7869 4405 3214 3080 3177 2578 6837 2213 4059 3500 2769 5055 2600 6224 2251 2641 2949 7513 7481 7424 5472 8512 4619 3274 4884 5878 5303 3285 3082 3674 3333 4939 6045 4437 2367 4748 2491 2415 2899 4264 4039 4466 3604 7009 3310 1592 2282 2745 2029 4750 1858 1489 2057 8152 1512 4429 1733 2842 7873 5810 5000 3739 3370 2428 3178 3156 1992 4384 2678 2871 5170 asparagine 3930 16294 4516 3090 4175 2998 3471 17292 3505 3908 3687 6105 4479 4359 2780 4853 2788 4774 5455 3577 2829 3883 4719 4638 3085 4446 5069 2350 3607 4379 4019 3988 1650 4206 2641 2803 5041 4114 4488 4029 2699 5645 4676 4728 3966 6015 3756 3485 3305 3861 4051 4227 5879 3278 3116 2707 3798 3727 3500 7715 3073 3907 2510 4525 7557 18950 3224 3016 4638 5621 4016 3920 3607 4983 arachidonic acid 1971 1333 2185 1531 2621 2023 3984 5016 2004 3543 3882 3524 3382 3144 2299 5379 3392 4046 1742 4378 2517 2373 2118 952 688 1274 2470 4938 3852 3636 2766 4383 5208 3723 4589 4616 3193 3126 4268 2460 4322 2063 2712 3995 2555 3476 2293 4454 3182 3388 4753 5042 5262 3256 3896 4885 4422 5986 5131 1215 5872 2522 2420 2630 3125 2341 3058 2744 3330 3218 4065 4148 3979 4508 arachidic acid 2984 2229 2850 2984 2960 3132 4254 4109 2840 2957 2614 3651 1733 2255 1924 1923 1626 2092 4246 3617 2926 605 2071 1983 2659 1592 2120 3210 5270 2244 1932 3672 3665 2824 3821 895 2835 2755 3697 1730 3027 1842 2314 2872 2230 2842 1189 2798 2202 2781 2799 2219 2662 2259 3151 2968 3090 4387 3189 2074 3700 1742 2168 2754 2532 2646 2291 1410 2564 1971 3278 2308 2619 2840 arabitol 1146 1598 1998 2527 1311 2567 955 913 1116 1657 938 1472 1142 804 1989 949 1172 822 1191 777 1658 1714 2331 1177 646 964 1069 1087 1302 1407 227 1081 1028 898 1065 922 905 776 785 642 816 1700 1508 1850 2290 1531 1678 985 1050 1174 1380 1186 1505 878 1028 1116 1128 953 912 1834 841 1901 1408 1808 1659 1450 1117 1108 1090 1145 912 1135 1036 1242 arabinose 833 1624 2268 727 4613 2489 1595 1575 2436 1891 1963 1984 1605 1285 763 3078 2413 1907 1172 1462 3575 1465 1836 553 878 1087 3533 2491 2084 1716 87 2229 1571 836 2476 3484 4205 1656 2453 1578 1209 2233 1232 1769 1676 1689 2210 1196 1130 891 1611 922 2032 1080 1027 1326 2915 1960 2728 2880 2474 776 1583 1685 1423 1318 772 1615 558 168 1965 1638 2464 6027 aminomalonate 2202 1583 1571 1352 1249 829 688 1330 1158 1455 1145 1005 2139 2008 1029 1197 2185 1921 938 784 1289 1412 2008 1245 1508 2000 6040 984 1102 2276 1628 1575 1247 914 1262 2666 233 1357 1390 2476 1448 2089 2572 1429 798 955 1688 1824 1413 602 1421 2119 2571 836 1169 1276 1101 2042 2828 2097 1208 1827 1269 1337 1591 886 1298 1449 1362 2000 2510 1979 2632 1417 alpha-ketoglutarate 3211 4067 6404 1305 1290 2743 2635 2484 6745 3200 1164 3079 3287 1063 5002 2373 707 743 990 1407 2475 3965 2415 4437 2090 3361 2965 2985 6148 1262 3266 388 1239 4655 1114 1930 2681 2735 2582 2093 3023 4748 3286 3141 4781 6387 2383 3592 4719 5353 2914 5772 1766 4427 3026 3737 2540 3898 1664 4538 1900 3923 862 2763 6186 6524 3616 2922 4126 3815 1540 1544 2112 3722 alpha-aminoadipic acid 397 237 370 475 240 315 242 236 263 325 329 269 264 190 334 351 404 383 366 202 371 291 412 339 243 179 301 332 301 244 395 322 92 277 333 466 359 51 344 233 395 372 340 366 422 280 389 474 300 359 352 304 362 410 650 486 455 363 300 478 263 244 296 323 499 308 340 313 458 447 395 511 549 366 allantoic acid 1956 1315 571 3700 1134 3424 2663 629 2500 1652 2251 5361 2228 2266 493 1709 3240 1529 3989 768 547 750 1148 1177 544 1288 786 2460 2938 1499 1083 1393 2195 1021 1811 2008 1534 1368 1829 2462 2060 879 705 863 1460 364 670 2749 2047 1412 870 3884 1403 845 496 783 1838 365 2161 838 345 720 2133 1211 1176 1505 712 1882 1687 1163 649 1073 1035 3108 alanine 217446 342530 172734 145735 156470 110748 84642 211597 118363 174438 93158 113336 143417 191984 218247 96610 105054 103347 68931 105375 162363 151288 150514 191102 197011 243647 188759 98445 93074 189742 85175 96477 72758 134052 97156 148502 177196 110279 103797 172789 100787 179519 170104 126796 98971 212356 211729 128777 107076 122525 100394 155848 149250 140867 111080 114200 146288 139350 109784 193787 150654 185328 134488 180799 127956 174333 92508 137767 107304 122845 121209 151333 113680 106091 adenosine-5-monophosphate 1631 1683 7331 6298 843 4795 4298 1415 439 12011 2811 4851 3836 1082 6336 7286 3656 3717 6308 6069 3835 13077 4234 8755 5425 3450 1648 7826 9297 3905 6731 2571 5065 5388 9717 4875 327 8359 5752 1432 4706 2671 8489 8110 1841 5286 1027 2589 1402 2055 5534 2189 1501 4962 4125 3038 2395 369 2472 238 1169 9063 5307 8755 5941 5855 5055 199 161 5649 5358 2703 2715 1464 adenosine 733 898 387 499 3321 106 115 456 255 2963 3079 112 77 606 511 1090 262 1445 896 431 174 2243 517 527 346 457 1298 361 112 958 671 718 1991 1806 682 175 164 236 240 250 1149 3486 2542 3165 120 1495 447 2695 77 128 106 327 61 824 592 292 135 387 265 595 1034 260 408 1507 158 245 420 168 185 300 297 264 712 62 aconitic acid 231 223 20 408 266 282 280 103 266 359 342 427 247 37 32 42 265 485 0 340 46 31 296 318 12 224 214 2 70 208 85 0 260 342 26 6 456 285 92 18 1 474 26 251 284 239 29 323 14 392 22 24 368 45 318 48 31 26 245 518 0 26 288 25 353 365 269 101 434 291 330 270 322 407 5-methoxytryptamine 24732 30950 23567 21526 28903 23971 30728 34309 14014 44329 24671 21665 16340 20575 27023 39768 20508 25375 37571 30658 12831 29063 21586 32064 31360 30486 17830 22305 17477 17490 28522 19735 35340 31881 37548 27285 15344 26703 32320 18525 27858 23626 40198 42634 16034 30908 15434 31844 22036 23502 27540 32150 19023 27222 26401 28941 29360 34312 20232 7552 39536 25552 20157 20310 24498 25188 25916 17816 9972 23831 34401 27577 23842 8697 3-hydroxybutyric acid 5437 4026 3503 6484 6881 13235 45222 30929 40219 6630 47452 16817 18412 30470 13972 123639 108483 144053 127886 119223 6361 6048 2662 7245 9104 18441 12279 50609 38325 5686 41940 36567 3016 29515 62220 99771 26688 142823 66320 23555 116158 16431 16630 11213 16193 10890 8564 43934 28270 19727 73541 104795 27754 79502 115817 69126 50997 125431 74765 21317 25138 8786 15349 3758 25933 15057 55439 31128 47710 131829 69264 77828 112639 98133 2-ketoisocaproic acid 2581 2922 4327 2331 2838 3007 3713 3421 5686 2976 5577 4075 4453 4706 4209 6361 3429 6766 4387 7235 3035 2613 2705 3538 2811 3430 2990 4500 4119 2719 4487 3132 3578 4098 2689 4617 4304 6540 5819 7890 5651 3343 4082 3930 3537 3432 3475 5081 6473 4459 5079 5887 2646 6167 4939 7832 5135 5327 3518 3252 5863 4842 3103 3040 4700 3605 6112 1477 5984 6324 3776 5454 5152 5052 2-hydroxyglutaric acid 448 377 982 335 280 461 338 526 740 446 391 427 676 364 515 313 338 216 266 184 267 522 391 421 221 337 324 448 930 285 320 278 378 395 188 206 481 428 426 316 317 497 366 220 370 298 487 482 561 721 286 420 298 452 271 385 356 332 366 511 170 509 315 242 817 768 473 723 441 591 357 223 520 831 2-hydroxybutanoic acid 4532 4512 5597 5917 2431 6136 4887 6497 8916 5580 6271 6160 12133 6700 7935 17881 21205 17726 15872 28740 5148 4667 5950 6435 5675 7841 7273 6575 4293 2101 5964 2226 4330 6150 8852 2347 5510 18505 11125 10534 13394 4706 5204 5191 6532 7781 6043 7791 8725 9259 12027 20314 6680 10043 15050 11042 15474 21706 12464 9310 10309 6556 4233 5099 7803 1802 6308 6920 9985 29091 6243 7053 15515 11223 2-deoxytetronic acid 392 231 492 578 475 501 383 453 563 421 613 683 588 420 328 566 639 716 624 583 286 369 454 392 336 294 312 538 713 379 549 80 447 329 408 482 347 451 395 423 377 316 320 386 375 314 565 458 354 431 387 718 873 346 414 479 299 710 698 316 384 393 574 302 501 358 505 474 426 554 364 494 424 531 2,5-dihydroxypyrazine NIST 1245 613 1895 935 725 1267 998 374 1386 994 1379 1807 1644 1316 1543 1082 1467 1429 1025 984 1318 1708 1153 1800 1400 1506 951 2133 1571 1306 2072 932 391 1723 724 1276 1815 1662 894 1175 886 1763 1562 722 1560 481 1154 1531 2054 1042 1547 787 1335 1450 1204 979 1309 504 1485 2001 510 1702 1303 1219 2687 1611 1589 1565 1032 2002 1669 1357 1203 1417 2,3-dihydroxybutanoic acid NIST 70 79 117 136 89 143 186 136 158 118 165 134 189 131 109 227 194 308 351 308 85 125 100 112 99 109 125 243 223 131 181 133 133 153 206 259 120 214 191 208 209 111 103 104 136 118 147 227 172 169 208 375 283 254 457 256 124 614 275 157 269 113 108 125 226 156 281 157 210 269 196 344 219 383 1-monostearin 166 231 366 358 649 457 265 607 292 312 339 244 393 396 377 424 307 386 827 121 319 280 279 244 219 224 284 488 646 362 246 720 332 240 681 725 550 369 1112 453 926 262 260 536 680 211 225 558 339 187 282 241 453 120 265 327 147 387 361 284 537 272 281 274 464 291 227 356 403 167 373 437 477 453 1-monopalmitin 563 161 491 444 824 1268 471 627 350 201 370 472 391 454 321 577 426 558 1433 540 484 459 534 428 249 356 689 450 942 449 349 1503 461 377 1175 723 477 477 1238 424 541 477 523 146 1238 764 540 475 426 306 450 727 648 334 448 385 350 612 562 367 684 256 381 434 415 304 340 369 386 407 366 509 458 503 1-monoolein 860 901 2047 1280 3302 1125 1676 1059 704 3235 1189 757 741 1124 963 7540 862 804 1891 1685 1602 2303 2064 795 592 2000 3015 839 1085 1006 869 1100 1133 629 1187 1129 973 724 718 789 733 3186 3323 2694 1143 1135 2484 1230 793 793 943 1076 1497 6036 1170 1440 1024 1397 793 1944 944 5039 803 1320 763 5736 544 851 588 784 1421 849 562 1037 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantitated m/z BB ID spectrum PubChem KEGG InChI Key xylulose NIST 553450 173 31632 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 544100 103 114791 85:81.0 86:434.0 87:369.0 88:168.0 89:3297.0 90:153.0 91:198.0 96:30.0 100:1260.0 101:908.0 103:31913.0 104:3384.0 105:2776.0 112:105.0 113:240.0 114:586.0 115:370.0 116:178.0 117:2041.0 118:237.0 119:482.0 121:19.0 123:18.0 124:32.0 126:98.0 127:127.0 129:2166.0 130:428.0 131:1088.0 132:170.0 133:3096.0 134:379.0 137:20.0 142:128.0 143:380.0 145:269.0 146:60.0 147:7545.0 148:915.0 149:765.0 150:97.0 157:112.0 158:55.0 159:30.0 160:3418.0 161:382.0 162:97.0 163:232.0 164:132.0 165:48.0 167:27.0 168:181.0 170:37.0 172:94.0 173:162.0 175:247.0 176:80.0 188:19.0 189:2681.0 190:399.0 191:463.0 198:94.0 200:52.0 203:123.0 204:530.0 205:582.0 207:184.0 215:73.0 216:201.0 217:9744.0 218:2108.0 219:761.0 221:202.0 232:60.0 233:452.0 234:414.0 235:74.0 236:47.0 240:48.0 251:16.0 256:123.0 257:43.0 262:155.0 263:55.0 277:549.0 278:192.0 279:89.0 280:39.0 288:52.0 290:31.0 292:20.0 295:26.0 306:23.0 307:3677.0 308:725.0 309:342.0 310:87.0 320:19.0 332:29.0 363:29.0 387:29.0 406:52.0 419:33.0 422:22.0 424:21.0 440:17.0 442:42.0 467:22.0 480:21.0 490:20.0 495:42.0 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N xylitol 567437 217 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N xanthine 701688 353 1669 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 1188 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N valine 313502 144 3 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine 861508 217 14815 85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 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299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N urea 329351 189 145496 85:26969.0 86:19557.0 87:47732.0 88:7879.0 89:4417.0 90:6104.0 96:5422.0 97:6640.0 98:7305.0 99:249318.0 100:117208.0 101:34638.0 102:16748.0 103:4447.0 104:3511.0 105:5403.0 106:731.0 111:17086.0 112:4517.0 113:13173.0 114:22944.0 115:22710.0 116:7984.0 119:4134.0 122:137.0 123:416.0 124:576.0 125:2110.0 126:1363.0 127:6260.0 128:465.0 129:5096.0 130:73624.0 131:42829.0 132:33985.0 133:23230.0 134:4125.0 135:1538.0 137:47.0 138:971.0 139:5794.0 140:2095.0 141:18084.0 142:1773.0 143:2351.0 144:237.0 146:44781.0 147:629319.0 148:108861.0 149:41391.0 150:1858.0 151:1403.0 155:19998.0 156:4282.0 157:21028.0 158:3062.0 159:2856.0 164:452.0 165:473.0 166:74.0 168:172.0 169:101.0 170:922.0 171:808234.0 172:141794.0 173:90216.0 174:14241.0 175:7463.0 176:705.0 178:387.0 180:297.0 181:338.0 184:940.0 186:27711.0 187:7679.0 188:4536.0 189:235419.0 190:46456.0 191:21237.0 192:1640.0 193:781.0 194:162.0 204:8745.0 206:686.0 228:139.0 245:94.0 246:169.0 261:366.0 286:117.0 294:35.0 295:68.0 326:101.0 327:237.0 328:106.0 330:17.0 349:57.0 351:46.0 352:53.0 354:70.0 380:50.0 406:33.0 409:40.0 437:9.0 442:47.0 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N uracil 385735 241 1664 85:23877.0 86:6864.0 87:3486.0 88:1560.0 89:1505.0 91:506.0 92:1505.0 94:764.0 95:4144.0 96:5848.0 97:5576.0 98:15495.0 99:393975.0 100:73814.0 101:20186.0 102:4727.0 103:6833.0 104:172.0 105:13750.0 106:1345.0 107:925.0 108:1437.0 109:10645.0 110:283.0 111:5609.0 112:2648.0 113:93747.0 114:5531.0 115:7598.0 116:2368.0 117:12999.0 118:2279.0 119:775.0 120:2223.0 122:686.0 123:297.0 124:2309.0 125:971.0 126:96222.0 127:13714.0 128:5451.0 129:2788.0 130:3939.0 131:33059.0 132:5690.0 133:18339.0 135:366.0 137:864.0 138:343.0 139:1665.0 140:2521.0 141:2370.0 142:2334.0 143:1476.0 144:1706.0 145:304.0 146:1049.0 147:252735.0 148:32857.0 149:14766.0 150:1778.0 151:18.0 152:369.0 153:5915.0 154:824.0 155:695.0 156:3746.0 157:6363.0 158:6364.0 159:1198.0 160:739.0 161:753.0 162:172.0 163:268.0 166:2358.0 167:4506.0 168:1438.0 169:7714.0 170:878.0 171:1030.0 172:1931.0 174:2587.0 175:677.0 176:59.0 178:578.0 180:688.0 181:2139.0 182:1820.0 183:6219.0 185:7086.0 186:25.0 187:1541.0 188:44.0 189:56.0 190:42.0 193:469.0 194:368.0 195:569.0 196:220.0 197:1311.0 198:1059.0 199:1694.0 200:285.0 202:118.0 204:525.0 208:197.0 210:120.0 211:1533.0 212:1996.0 213:1135.0 214:112.0 215:152.0 216:1.0 223:363.0 224:68.0 225:2995.0 226:616.0 227:523.0 230:77.0 232:5.0 239:9407.0 240:2558.0 241:213550.0 242:40343.0 243:15350.0 244:2774.0 245:264.0 246:51.0 247:101.0 248:214.0 251:74.0 253:391.0 254:263.0 255:105159.0 256:84474.0 257:23160.0 258:7429.0 259:1088.0 260:33.0 261:33.0 262:103.0 280:113.0 285:511.0 288:17.0 299:81.0 300:490.0 312:217.0 345:56.0 405:62.0 419:77.0 421:15.0 445:98.0 460:62.0 490:5.0 499:21.0 1174 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N tyrosine 671252 218 16 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 14 86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N tocopherol alpha- 1067809 237 100 85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N thymidine 349402 170 87703 85:2128.0 86:315.0 87:993.0 88:296.0 89:761.0 90:170.0 91:199.0 93:88.0 94:143.0 95:637.0 96:198.0 97:555.0 98:401.0 99:2720.0 100:964.0 101:6820.0 102:681.0 103:10367.0 104:790.0 105:668.0 109:307.0 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307:25.0 308:34.0 309:25.0 318:37.0 322:16.0 325:13.0 328:29.0 332:29.0 334:39.0 336:14.0 346:19.0 349:25.0 350:19.0 352:22.0 353:31.0 354:24.0 357:17.0 360:15.0 361:19.0 362:26.0 363:27.0 364:20.0 367:17.0 368:19.0 399:14.0 406:13.0 411:19.0 428:20.0 436:23.0 445:23.0 450:31.0 460:19.0 461:17.0 466:26.0 470:13.0 472:25.0 476:17.0 478:39.0 479:14.0 486:27.0 494:14.0 495:28.0 496:34.0 499:18.0 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N threonine 408777 218 171298 85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 172 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N taurine 556690 326 411 86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N sucrose 915139 271 173 85:319.0 87:314.0 88:197.0 89:406.0 91:85.0 92:24.0 94:41.0 97:89.0 99:203.0 100:65.0 101:688.0 102:331.0 103:8357.0 104:731.0 105:421.0 108:21.0 109:428.0 110:53.0 111:276.0 112:52.0 113:277.0 114:83.0 115:331.0 116:305.0 117:1934.0 118:199.0 119:119.0 122:42.0 124:17.0 125:110.0 127:383.0 128:152.0 129:5742.0 130:735.0 131:1008.0 132:97.0 133:1861.0 134:253.0 135:207.0 136:48.0 138:21.0 139:138.0 140:102.0 141:194.0 142:193.0 143:925.0 144:271.0 145:271.0 147:8307.0 148:1465.0 149:1065.0 150:111.0 151:89.0 153:177.0 155:783.0 156:91.0 157:923.0 158:111.0 159:110.0 161:83.0 163:184.0 164:57.0 167:39.0 168:16.0 169:4225.0 170:655.0 171:273.0 172:7.0 173:153.0 174:27.0 175:15.0 177:150.0 178:17.0 181:98.0 182:26.0 183:315.0 185:18.0 187:58.0 188:21.0 189:856.0 190:170.0 191:1130.0 192:155.0 194:24.0 198:24.0 199:78.0 200:51.0 201:109.0 202:38.0 203:218.0 204:709.0 205:552.0 206:174.0 207:148.0 208:52.0 211:21.0 213:20.0 215:248.0 216:95.0 217:6218.0 218:1363.0 219:511.0 220:115.0 221:298.0 222:38.0 223:44.0 224:28.0 226:28.0 227:98.0 228:40.0 229:326.0 230:381.0 231:248.0 232:78.0 233:106.0 234:45.0 235:50.0 238:17.0 239:51.0 241:91.0 243:1186.0 244:335.0 245:322.0 246:29.0 248:22.0 249:30.0 250:24.0 256:8.0 257:361.0 258:103.0 259:142.0 261:34.0 264:24.0 265:67.0 266:57.0 267:53.0 268:18.0 271:1336.0 272:302.0 273:247.0 275:18.0 277:46.0 278:31.0 281:34.0 284:17.0 286:15.0 287:49.0 288:47.0 291:151.0 292:77.0 293:78.0 301:46.0 303:49.0 305:110.0 306:31.0 307:33.0 308:14.0 309:20.0 312:22.0 317:41.0 318:44.0 319:300.0 320:155.0 321:81.0 324:17.0 326:22.0 327:22.0 328:36.0 331:213.0 332:99.0 333:81.0 336:31.0 337:27.0 345:74.0 346:47.0 347:29.0 352:21.0 354:19.0 358:26.0 360:222.0 361:5812.0 362:2033.0 363:748.0 364:239.0 365:89.0 367:34.0 372:18.0 374:16.0 375:24.0 376:15.0 377:50.0 378:7.0 379:20.0 380:30.0 385:10.0 388:15.0 395:20.0 403:13.0 404:15.0 410:26.0 435:42.0 436:34.0 437:517.0 438:285.0 439:139.0 440:55.0 451:127.0 452:107.0 470:16.0 483:17.0 485:14.0 500:15.0 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 13 85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N sorbitol 667922 217 162 85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 184:244.0 186:387.0 187:238.0 188:87.0 189:6785.0 190:1762.0 191:6067.0 192:1019.0 193:563.0 194:164.0 195:154.0 196:204.0 197:95.0 198:56.0 200:106.0 201:445.0 202:197.0 203:793.0 204:6829.0 205:30832.0 206:5855.0 207:3196.0 208:471.0 209:153.0 210:40.0 211:37.0 212:28.0 213:336.0 214:403.0 215:418.0 216:171.0 217:30221.0 218:6026.0 219:2710.0 220:460.0 221:1707.0 222:417.0 223:241.0 224:82.0 225:94.0 226:83.0 227:1058.0 228:409.0 229:3000.0 230:905.0 231:2575.0 232:620.0 233:270.0 234:69.0 235:69.0 236:62.0 237:122.0 239:317.0 240:318.0 241:178.0 242:316.0 243:412.0 244:135.0 245:133.0 246:126.0 247:218.0 248:85.0 249:75.0 250:64.0 251:63.0 253:67.0 254:72.0 255:1017.0 256:263.0 257:354.0 258:82.0 259:521.0 260:163.0 261:126.0 262:65.0 263:70.0 264:61.0 265:325.0 266:101.0 267:63.0 268:50.0 269:86.0 271:111.0 273:195.0 275:61.0 276:70.0 277:1234.0 278:623.0 279:305.0 280:104.0 281:69.0 282:43.0 283:21.0 284:36.0 285:18.0 286:35.0 287:39.0 288:63.0 289:50.0 290:54.0 291:1018.0 292:374.0 293:163.0 294:88.0 295:48.0 300:16.0 301:31.0 302:19.0 303:47.0 304:49.0 305:1109.0 306:642.0 307:4062.0 308:1131.0 309:560.0 310:90.0 311:52.0 312:25.0 313:36.0 314:39.0 315:42.0 316:32.0 317:107.0 318:352.0 319:18662.0 320:5651.0 321:2474.0 322:481.0 323:149.0 324:44.0 325:19.0 327:22.0 328:35.0 329:112.0 330:62.0 331:1172.0 332:446.0 333:431.0 334:116.0 335:81.0 337:43.0 338:30.0 342:26.0 343:33.0 344:64.0 345:683.0 346:270.0 347:141.0 348:36.0 349:61.0 350:40.0 351:40.0 352:42.0 353:41.0 354:21.0 355:31.0 356:24.0 358:32.0 359:31.0 360:25.0 361:33.0 362:47.0 363:23.0 365:32.0 366:38.0 367:33.0 368:20.0 369:26.0 372:27.0 374:26.0 376:42.0 377:27.0 378:58.0 379:23.0 381:23.0 382:13.0 383:32.0 385:21.0 387:30.0 389:27.0 391:39.0 392:28.0 393:33.0 394:29.0 395:44.0 396:29.0 398:19.0 399:43.0 401:22.0 402:26.0 404:42.0 405:26.0 406:45.0 407:36.0 408:28.0 409:106.0 410:66.0 411:21.0 416:34.0 418:29.0 419:206.0 420:150.0 421:397.0 422:176.0 423:87.0 424:32.0 425:25.0 426:23.0 427:35.0 428:32.0 429:32.0 430:32.0 431:47.0 432:21.0 433:16.0 434:77.0 435:32.0 439:50.0 440:28.0 441:33.0 442:17.0 447:26.0 448:30.0 450:31.0 451:24.0 452:26.0 453:37.0 455:23.0 456:21.0 457:23.0 458:30.0 459:25.0 462:51.0 465:23.0 467:30.0 468:36.0 469:35.0 470:39.0 473:19.0 474:32.0 475:34.0 476:25.0 477:35.0 478:30.0 479:47.0 480:38.0 481:46.0 483:17.0 484:30.0 485:41.0 486:40.0 487:20.0 489:45.0 491:46.0 496:29.0 497:32.0 498:13.0 500:18.0 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N serine 395020 218 25 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N salicylic acid 480699 267 3063 85:285.0 86:220.0 87:2.0 89:1006.0 90:498.0 91:4530.0 92:934.0 93:295.0 94:14.0 95:336.0 96:295.0 98:121.0 99:41.0 100:8.0 102:149.0 103:549.0 104:235.0 105:892.0 106:168.0 107:90.0 108:111.0 109:204.0 111:75.0 112:87.0 115:867.0 116:172.0 117:148.0 118:237.0 119:617.0 120:447.0 121:352.0 122:47.0 123:228.0 124:84.0 126:602.0 128:74.0 129:64.0 130:169.0 131:828.0 132:86.0 133:2119.0 134:461.0 135:4118.0 136:605.0 137:444.0 138:55.0 140:34.0 141:2.0 145:163.0 146:22.0 147:2097.0 148:263.0 149:4505.0 150:808.0 151:1401.0 152:197.0 153:264.0 157:62.0 159:20.0 160:65.0 161:275.0 163:175.0 164:30.0 165:43.0 166:41.0 167:112.0 168:44.0 169:11.0 173:31.0 175:870.0 176:149.0 177:480.0 178:19.0 179:564.0 180:48.0 181:542.0 182:141.0 183:78.0 187:32.0 188:164.0 189:30.0 191:76.0 192:64.0 193:1966.0 194:390.0 195:486.0 196:112.0 198:19.0 200:88.0 202:58.0 204:46.0 205:31.0 207:209.0 208:70.0 209:3738.0 210:801.0 211:423.0 212:142.0 213:41.0 218:66.0 221:201.0 222:28.0 223:60.0 224:64.0 225:197.0 227:52.0 228:32.0 231:39.0 233:282.0 234:29.0 235:159.0 237:72.0 243:11.0 244:25.0 246:41.0 247:55.0 248:3.0 249:1053.0 250:425.0 251:196.0 252:56.0 253:48.0 255:31.0 258:16.0 260:20.0 261:71.0 262:65.0 263:31.0 264:70.0 265:249.0 266:61.0 267:15469.0 268:3535.0 269:1386.0 270:228.0 271:38.0 272:24.0 273:39.0 274:1.0 275:20.0 277:31.0 280:48.0 281:22.0 284:17.0 288:2.0 292:23.0 294:6.0 296:39.0 298:47.0 301:35.0 302:1.0 303:6.0 305:86.0 306:32.0 309:21.0 310:66.0 311:17.0 312:35.0 313:6.0 314:41.0 316:33.0 319:51.0 320:6.0 321:13.0 322:28.0 323:6.0 324:16.0 326:79.0 330:17.0 332:39.0 333:11.0 337:24.0 339:21.0 340:18.0 345:8.0 347:4.0 352:27.0 354:8.0 355:42.0 358:29.0 359:19.0 360:14.0 361:53.0 363:43.0 365:12.0 367:29.0 371:18.0 372:17.0 374:19.0 375:44.0 382:31.0 383:4.0 385:19.0 386:8.0 390:4.0 392:21.0 396:40.0 397:3.0 398:26.0 399:13.0 401:21.0 402:5.0 403:28.0 404:6.0 405:21.0 406:23.0 407:8.0 408:35.0 410:107.0 412:40.0 413:34.0 415:29.0 417:13.0 418:34.0 419:11.0 420:32.0 421:19.0 422:17.0 423:7.0 424:22.0 425:32.0 430:97.0 433:89.0 435:76.0 437:15.0 438:53.0 440:84.0 441:13.0 443:8.0 444:58.0 446:31.0 447:6.0 448:25.0 449:47.0 450:65.0 453:32.0 455:35.0 457:14.0 459:21.0 460:13.0 461:4.0 463:52.0 464:32.0 465:20.0 466:1.0 469:55.0 470:47.0 471:48.0 474:19.0 476:21.0 477:16.0 479:3.0 481:37.0 482:17.0 483:39.0 484:34.0 486:41.0 488:24.0 493:46.0 494:6.0 498:32.0 499:55.0 338 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N saccharic acid 699211 333 11214 85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 272:50.0 273:98.0 274:14.0 275:29.0 276:38.0 277:842.0 278:211.0 279:96.0 280:2.0 282:78.0 285:21.0 287:6.0 288:3.0 291:300.0 292:3043.0 293:825.0 294:462.0 295:47.0 300:2.0 304:31.0 305:1342.0 306:460.0 307:289.0 308:56.0 313:131.0 314:8.0 315:54.0 318:13.0 319:163.0 320:67.0 321:108.0 323:35.0 324:1.0 325:5.0 326:13.0 330:11.0 331:20.0 332:148.0 333:7260.0 334:2452.0 335:1196.0 336:220.0 337:32.0 338:1.0 342:134.0 343:16.0 345:219.0 346:57.0 347:24.0 353:14.0 354:30.0 356:31.0 357:5.0 358:38.0 359:37.0 360:19.0 367:7.0 370:42.0 371:36.0 373:358.0 374:113.0 375:90.0 376:6.0 377:14.0 379:65.0 380:40.0 392:11.0 393:334.0 394:58.0 395:41.0 404:12.0 407:2.0 408:23.0 411:87.0 416:36.0 419:206.0 420:34.0 423:301.0 424:157.0 425:112.0 426:5.0 431:11.0 435:177.0 436:26.0 437:5.0 444:186.0 445:129.0 446:53.0 447:162.0 448:83.0 449:81.0 459:92.0 461:5.0 463:20.0 465:3.0 475:10.0 495:18.0 33037 C00818 DSLZVSRJTYRBFB-LLEIAEIESA-N ribose 553135 217 1662 85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N pyruvic acid 213805 174 5864 86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N p-tolyl glucuronide 847531 180 31571 85:38.0 90:94.0 91:487.0 92:20.0 95:109.0 99:194.0 100:40.0 101:209.0 103:262.0 104:8.0 105:161.0 107:419.0 108:504.0 109:7.0 111:16.0 115:92.0 116:144.0 117:277.0 119:85.0 123:28.0 124:4.0 125:16.0 126:18.0 129:852.0 130:3.0 131:126.0 132:138.0 133:629.0 134:38.0 135:134.0 136:31.0 137:2.0 140:46.0 141:110.0 142:46.0 143:830.0 144:58.0 145:211.0 147:2446.0 148:270.0 149:358.0 151:19.0 153:188.0 157:77.0 158:22.0 161:23.0 165:780.0 166:117.0 167:20.0 169:1977.0 170:269.0 171:174.0 173:32.0 175:20.0 179:39.0 180:2205.0 181:346.0 182:158.0 183:16.0 184:23.0 185:153.0 187:1.0 189:196.0 190:58.0 191:117.0 193:7.0 194:6.0 197:43.0 203:60.0 204:124.0 205:38.0 207:114.0 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136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N proline 364716 142 8 85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N pinitol 622466 260 16544 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 164619 C03844 DSCFFEYYQKSRSV-FEPQRWDDSA-N phosphoethanolamine 603912 299 1723 85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 345365 314 4 85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pentadecanoic acid 674647 117 1680 85:1079.0 86:936.0 87:668.0 88:311.0 89:1235.0 90:252.0 91:363.0 92:121.0 93:924.0 94:23.0 95:2663.0 96:207.0 97:1950.0 98:1682.0 99:1097.0 100:375.0 101:739.0 102:111.0 103:398.0 105:1755.0 106:21.0 107:560.0 109:714.0 110:435.0 111:832.0 112:533.0 113:210.0 114:84.0 115:386.0 116:3014.0 117:51588.0 118:5064.0 119:2265.0 120:57.0 121:350.0 122:9.0 123:205.0 124:23.0 125:265.0 126:192.0 127:184.0 128:189.0 129:22324.0 130:2896.0 131:8800.0 132:18309.0 133:3112.0 134:1429.0 135:121.0 136:2.0 137:75.0 139:96.0 140:121.0 141:128.0 142:1.0 143:1766.0 144:192.0 145:9487.0 146:1252.0 148:1.0 151:65.0 152:13.0 153:73.0 154:130.0 155:53.0 156:74.0 157:376.0 158:128.0 159:1112.0 160:219.0 161:10.0 165:16.0 167:6.0 168:140.0 169:52.0 170:27.0 171:831.0 172:176.0 173:320.0 174:1137.0 175:378.0 176:27.0 179:60.0 180:8.0 181:130.0 184:180.0 185:1045.0 186:101.0 187:580.0 188:187.0 189:29.0 190:30.0 195:37.0 199:271.0 200:101.0 201:1774.0 202:282.0 203:68.0 204:87.0 205:64.0 213:258.0 214:43.0 215:387.0 216:47.0 218:19.0 219:9.0 227:132.0 228:23.0 229:242.0 230:12.0 241:100.0 242:31.0 243:162.0 244:32.0 249:22.0 255:420.0 256:25.0 257:246.0 258:22.0 269:31.0 270:32.0 271:439.0 272:72.0 274:13.0 276:22.0 285:72.0 287:12.0 298:16.0 299:6916.0 300:1721.0 301:505.0 302:25.0 303:38.0 314:347.0 315:160.0 317:30.0 320:2.0 322:4.0 358:11.0 361:16.0 365:13.0 372:8.0 376:6.0 382:2.0 394:31.0 396:1.0 409:11.0 417:37.0 439:10.0 441:12.0 449:3.0 463:12.0 476:12.0 499:21.0 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N pelargonic acid 399229 117 50 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitoleic acid 706508 311 96 85:405.0 86:127.0 87:100.0 88:106.0 89:342.0 90:32.0 91:410.0 92:134.0 93:696.0 94:296.0 95:1599.0 96:1826.0 97:1110.0 98:1428.0 99:386.0 100:76.0 101:299.0 102:133.0 105:458.0 107:371.0 108:267.0 109:604.0 110:792.0 111:403.0 112:293.0 113:104.0 114:41.0 115:49.0 116:721.0 117:8045.0 118:759.0 119:439.0 120:82.0 121:328.0 123:517.0 124:259.0 125:141.0 129:6070.0 130:660.0 131:1353.0 132:963.0 133:393.0 134:168.0 135:145.0 137:281.0 138:221.0 139:86.0 141:118.0 143:319.0 144:44.0 145:1616.0 146:223.0 149:109.0 150:25.0 151:111.0 152:430.0 153:80.0 155:189.0 157:147.0 158:37.0 159:195.0 161:94.0 165:90.0 166:53.0 169:87.0 171:212.0 172:132.0 173:66.0 180:29.0 183:38.0 184:57.0 185:378.0 187:84.0 188:29.0 192:32.0 193:58.0 194:315.0 195:32.0 197:17.0 198:17.0 199:298.0 200:59.0 201:122.0 202:18.0 207:119.0 213:74.0 214:47.0 223:23.0 225:37.0 226:43.0 227:35.0 230:41.0 236:158.0 238:15.0 241:43.0 243:22.0 244:61.0 252:35.0 281:31.0 310:29.0 311:766.0 312:227.0 313:73.0 314:25.0 321:21.0 326:88.0 327:36.0 330:30.0 335:38.0 340:13.0 342:29.0 349:19.0 372:26.0 375:17.0 380:25.0 382:40.0 385:42.0 387:27.0 391:18.0 399:25.0 401:24.0 402:25.0 406:27.0 408:41.0 409:32.0 411:38.0 415:39.0 416:26.0 417:18.0 422:36.0 423:16.0 427:22.0 429:26.0 430:23.0 431:25.0 445:35.0 446:17.0 449:35.0 450:26.0 451:26.0 454:56.0 455:48.0 458:48.0 459:20.0 464:24.0 465:24.0 466:29.0 467:36.0 470:29.0 471:17.0 472:32.0 474:51.0 482:27.0 483:28.0 484:19.0 485:24.0 488:36.0 489:59.0 492:45.0 493:36.0 494:35.0 495:35.0 497:41.0 500:59.0 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 11 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 4923 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N ornithine 527113 142 1821 85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 43 85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N N-methylalanine 288133 130 46153 98:431.0 103:361.0 127:88.0 128:210.0 130:18385.0 131:1890.0 142:364.0 218:235.0 219:19.0 232:139.0 233:14.0 242:5.0 281:20.0 342:4.0 370:1.0 378:12.0 415:3.0 484:3.0 497:12.0 5288725 C02721 GDFAOVXKHJXLEI-VKHMYHEASA-N N-acetylglycine NIST 356109 174 97747 86:561.0 87:403.0 88:644.0 89:35.0 99:219.0 100:176.0 101:274.0 102:648.0 104:5441.0 105:335.0 106:5.0 107:486.0 110:168.0 114:460.0 116:32.0 117:38.0 121:7.0 127:384.0 130:6095.0 131:81.0 132:3092.0 133:35.0 136:105.0 138:17.0 139:26.0 143:55.0 144:59.0 145:3349.0 146:531.0 171:15.0 174:3449.0 175:233.0 176:69.0 180:58.0 182:18.0 184:378.0 195:12.0 199:51.0 207:70.0 211:93.0 241:33.0 242:3.0 257:5.0 265:4.0 266:16.0 272:13.0 280:3.0 286:5.0 288:15.0 293:7.0 299:432.0 300:155.0 301:47.0 311:4.0 312:7.0 314:86.0 315:32.0 316:8.0 318:5.0 320:15.0 322:37.0 327:13.0 328:21.0 337:9.0 339:4.0 344:4.0 349:3.0 350:14.0 352:7.0 360:12.0 361:25.0 366:5.0 370:15.0 371:12.0 372:2.0 373:15.0 375:8.0 380:24.0 393:7.0 394:8.0 395:20.0 397:23.0 398:4.0 402:3.0 406:6.0 413:5.0 420:14.0 425:6.0 427:42.0 432:24.0 434:8.0 441:11.0 442:6.0 445:10.0 448:1.0 453:8.0 454:1.0 455:12.0 456:20.0 457:8.0 463:12.0 465:9.0 468:6.0 472:10.0 479:6.0 480:4.0 481:7.0 482:25.0 483:29.0 484:49.0 490:7.0 492:1.0 493:6.0 496:29.0 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N n-acetylglutamate 477776 158 84199 85:10633.0 86:1766.0 87:340.0 88:66.0 89:264.0 91:59.0 92:20.0 93:282.0 94:160.0 98:705.0 100:1546.0 101:446.0 102:383.0 103:4101.0 104:400.0 105:111.0 108:18.0 112:715.0 114:1204.0 115:585.0 116:5630.0 117:66.0 118:193.0 121:46.0 123:57.0 124:253.0 126:24.0 128:469.0 129:1054.0 130:3040.0 131:379.0 135:39.0 136:15.0 138:9.0 140:5548.0 141:3.0 142:1504.0 146:90.0 147:283.0 148:17.0 149:48.0 151:3.0 153:333.0 154:77.0 155:5960.0 156:4662.0 157:11837.0 158:14742.0 160:157.0 163:13.0 165:3.0 168:61.0 169:202.0 170:90.0 171:2995.0 172:191.0 173:24.0 175:2.0 176:2.0 177:2.0 178:1.0 179:1.0 181:73.0 184:52.0 186:7763.0 187:1074.0 188:284.0 189:15.0 191:6.0 192:1.0 193:1.0 197:115.0 199:47.0 200:7.0 201:175.0 202:7.0 204:21.0 205:18.0 206:2.0 207:1.0 209:1.0 211:70.0 221:8.0 222:1.0 227:542.0 228:59.0 235:5.0 236:1.0 237:1.0 244:8.0 253:3.0 262:2.0 266:9.0 268:3.0 290:1.0 293:3.0 294:1.0 307:2.0 308:2.0 334:8.0 335:2.0 371:5.0 392:12.0 423:4.0 454:14.0 469:2.0 471:1.0 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N myristic acid 634414 285 127 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 1741 85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methionine 484514 176 46165 85:18473.0 86:889.0 90:27.0 91:18.0 97:377.0 98:517.0 99:5164.0 100:659.0 111:1136.0 113:2776.0 125:136.0 126:641.0 127:1801.0 128:5306.0 129:570.0 130:419.0 141:647.0 144:42.0 153:79.0 155:848.0 160:116.0 164:5.0 169:237.0 176:4562.0 177:604.0 178:405.0 179:18.0 180:18.0 183:15.0 185:29.0 188:141.0 197:49.0 202:261.0 203:98.0 204:9.0 205:22.0 212:15.0 218:143.0 219:294.0 220:80.0 234:8.0 242:4.0 250:214.0 251:53.0 254:10.0 263:28.0 264:9.0 293:148.0 294:46.0 295:27.0 298:11.0 300:7.0 309:13.0 312:9.0 316:6.0 319:5.0 320:13.0 321:6.0 329:2.0 330:3.0 332:6.0 338:7.0 340:5.0 346:3.0 348:1.0 358:2.0 362:6.0 372:5.0 388:2.0 397:7.0 401:1.0 406:7.0 410:10.0 416:1.0 428:3.0 432:4.0 442:4.0 446:11.0 447:2.0 452:4.0 458:6.0 461:2.0 462:10.0 465:11.0 468:2.0 470:5.0 479:4.0 480:8.0 486:1.0 487:7.0 489:1.0 498:4.0 methionine sulfoxide 637588 128 1678 85:111.0 86:364.0 88:603.0 89:480.0 90:1509.0 91:197.0 92:84.0 93:154.0 95:15.0 97:671.0 98:290.0 99:172.0 100:3967.0 101:724.0 102:1925.0 103:992.0 104:302.0 105:398.0 108:181.0 110:1218.0 111:125.0 112:950.0 113:82.0 114:1237.0 115:308.0 116:243.0 117:622.0 118:349.0 119:370.0 120:31.0 126:441.0 127:60.0 128:36136.0 129:5558.0 130:2232.0 131:472.0 132:667.0 133:2030.0 134:1330.0 136:77.0 138:1.0 140:9884.0 141:638.0 143:55.0 144:505.0 146:380.0 147:4820.0 148:757.0 149:610.0 150:71.0 151:84.0 157:49.0 158:144.0 159:352.0 160:1359.0 161:311.0 162:266.0 163:247.0 164:45.0 169:14.0 171:3.0 172:234.0 173:91.0 174:5.0 175:42.0 176:149.0 177:86.0 178:109.0 183:7.0 184:291.0 185:19.0 186:113.0 188:427.0 189:86.0 190:4.0 191:349.0 193:3.0 201:27.0 202:2187.0 203:476.0 204:164.0 205:152.0 206:114.0 207:83.0 213:14.0 216:58.0 217:555.0 218:1713.0 219:444.0 220:125.0 221:79.0 222:28.0 227:1.0 228:68.0 229:113.0 230:7.0 231:13.0 232:170.0 233:83.0 234:24.0 243:124.0 244:54.0 245:34.0 246:45.0 247:186.0 248:830.0 249:237.0 250:91.0 254:1.0 256:7.0 257:16.0 258:52.0 260:292.0 261:47.0 262:1.0 265:208.0 276:202.0 277:12.0 278:632.0 279:82.0 280:88.0 285:4.0 299:5.0 300:46.0 301:7690.0 302:1276.0 303:801.0 304:95.0 305:194.0 318:126.0 319:1.0 336:23.0 343:2.0 348:23.0 359:1.0 360:7.0 375:185.0 377:26.0 413:14.0 418:110.0 419:14.0 437:28.0 473:12.0 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methanolphosphate 289520 241 5393 91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N mannose 645856 205 70 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N mannitol 663215 319 17883 85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N malic acid 463180 233 1391 85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 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466:14.0 473:12.0 474:15.0 499:28.0 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxose 541086 217 85112 85:155.0 87:455.0 88:330.0 89:5647.0 90:390.0 94:48.0 96:79.0 99:377.0 100:2717.0 101:1492.0 102:600.0 103:35832.0 104:3052.0 105:1929.0 106:120.0 107:53.0 109:17.0 110:80.0 111:85.0 112:138.0 113:332.0 114:254.0 115:274.0 116:415.0 117:4160.0 118:270.0 119:534.0 121:96.0 126:187.0 127:203.0 128:129.0 129:3451.0 130:540.0 131:1760.0 133:4326.0 134:544.0 135:414.0 138:29.0 139:23.0 142:121.0 143:604.0 144:104.0 145:265.0 147:11644.0 148:1756.0 149:1176.0 150:87.0 151:52.0 156:52.0 157:285.0 158:127.0 159:146.0 160:2057.0 161:643.0 163:462.0 164:37.0 168:76.0 169:18.0 170:49.0 172:127.0 173:143.0 174:252.0 175:328.0 177:107.0 178:40.0 180:19.0 182:10.0 184:92.0 185:19.0 187:38.0 188:27.0 189:3312.0 190:546.0 191:972.0 197:13.0 198:41.0 200:81.0 201:64.0 202:13.0 203:105.0 204:825.0 205:1247.0 206:291.0 207:180.0 209:21.0 211:40.0 212:29.0 214:84.0 215:32.0 216:70.0 217:13018.0 218:2358.0 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107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoleucine 359251 158 15 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isohexonic acid 698302 333 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N isocitric acid 617338 245 32122 85:2447.0 86:626.0 87:1258.0 88:847.0 89:1234.0 90:260.0 91:1069.0 92:228.0 93:230.0 94:47.0 95:3308.0 97:857.0 98:490.0 99:1992.0 100:157.0 101:1347.0 102:1246.0 103:1778.0 104:706.0 105:2996.0 106:205.0 107:136.0 108:170.0 109:137.0 110:130.0 111:512.0 112:175.0 113:5118.0 114:643.0 115:1659.0 116:2844.0 117:4523.0 118:958.0 119:1389.0 120:194.0 121:151.0 122:61.0 123:48.0 124:33.0 125:32.0 126:207.0 127:455.0 128:1061.0 129:8781.0 130:1499.0 131:5965.0 132:1274.0 133:13764.0 134:2004.0 135:1730.0 136:140.0 137:178.0 138:112.0 139:1319.0 140:225.0 141:1013.0 142:474.0 143:7404.0 144:997.0 145:826.0 146:288.0 147:82302.0 148:12684.0 149:11040.0 150:1911.0 151:1030.0 152:1.0 153:99.0 155:587.0 156:717.0 157:4605.0 158:496.0 159:442.0 161:749.0 162:465.0 163:469.0 164:98.0 165:92.0 167:46.0 168:24.0 169:687.0 170:327.0 171:1074.0 172:329.0 173:420.0 174:238.0 175:270.0 176:200.0 177:1600.0 178:329.0 179:144.0 180:66.0 182:91.0 183:754.0 184:748.0 185:1037.0 186:488.0 187:474.0 188:22.0 189:980.0 190:595.0 191:3442.0 192:815.0 193:527.0 194:83.0 196:126.0 197:17.0 198:130.0 199:100.0 200:58.0 201:500.0 202:198.0 203:1270.0 204:3303.0 205:1157.0 206:864.0 207:1098.0 208:403.0 209:135.0 210:91.0 211:5676.0 212:1726.0 213:2294.0 214:425.0 215:778.0 216:346.0 217:2705.0 218:630.0 219:755.0 220:109.0 221:3263.0 222:1081.0 223:560.0 224:295.0 225:25.0 226:65.0 227:75.0 228:20.0 229:769.0 230:481.0 231:768.0 232:568.0 233:440.0 234:44.0 237:74.0 238:13.0 239:14.0 240:45.0 241:11.0 243:330.0 244:261.0 245:19651.0 246:5118.0 247:2148.0 248:411.0 249:117.0 250:50.0 251:12.0 253:49.0 254:12.0 255:42.0 257:1685.0 258:865.0 259:1198.0 260:471.0 261:428.0 262:131.0 263:72.0 264:9.0 265:318.0 266:112.0 267:16.0 268:7.0 270:13.0 271:16.0 272:1087.0 274:6395.0 275:3019.0 276:877.0 277:112.0 278:80.0 279:25.0 280:37.0 281:8.0 282:15.0 285:2058.0 286:644.0 287:774.0 288:95.0 289:113.0 291:261.0 292:124.0 293:144.0 299:22.0 301:295.0 302:148.0 303:1170.0 304:495.0 305:1141.0 306:739.0 307:449.0 308:235.0 309:133.0 314:3.0 316:11.0 317:41.0 318:551.0 319:6962.0 320:2893.0 321:1502.0 322:327.0 323:162.0 324:109.0 325:19.0 326:27.0 327:10.0 328:16.0 330:17.0 331:230.0 332:170.0 333:341.0 334:385.0 335:255.0 336:114.0 337:27.0 340:55.0 341:39.0 344:8.0 346:375.0 347:4639.0 348:2088.0 349:1294.0 350:258.0 351:30.0 352:37.0 353:35.0 354:5.0 356:70.0 357:35.0 361:20.0 362:599.0 363:2499.0 364:1410.0 365:840.0 366:240.0 367:22.0 370:7.0 371:36.0 372:4.0 373:80.0 374:764.0 375:4411.0 376:2590.0 377:1167.0 378:300.0 381:11.0 382:10.0 383:13.0 384:13.0 385:7.0 387:64.0 389:62.0 390:587.0 391:222.0 392:60.0 394:31.0 397:4.0 398:30.0 399:18.0 400:37.0 401:51.0 403:21.0 404:11.0 406:35.0 407:1.0 418:20.0 419:43.0 420:7.0 425:15.0 430:15.0 431:16.0 432:31.0 433:2.0 435:28.0 436:25.0 437:46.0 448:5.0 453:3.0 454:15.0 464:201.0 465:1345.0 466:1028.0 467:720.0 468:236.0 469:104.0 473:14.0 474:8.0 480:45.0 481:15.0 482:11.0 490:15.0 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-N inosine 897184 230 1728 85:163.0 86:64.0 97:4.0 99:41.0 101:305.0 103:1289.0 106:14.0 111:59.0 113:48.0 115:238.0 116:92.0 117:269.0 129:3413.0 130:316.0 131:520.0 134:189.0 142:6.0 143:110.0 144:7.0 145:89.0 147:473.0 153:24.0 157:39.0 163:23.0 166:12.0 169:201.0 171:4.0 174:37.0 189:2.0 193:773.0 194:49.0 195:1.0 201:420.0 202:29.0 203:3.0 204:4.0 207:213.0 209:266.0 215:14.0 216:5.0 217:1674.0 218:322.0 219:156.0 230:1148.0 231:201.0 232:66.0 237:443.0 238:38.0 243:386.0 244:46.0 245:926.0 246:111.0 247:45.0 249:5.0 257:44.0 258:89.0 259:388.0 260:88.0 265:82.0 267:41.0 280:118.0 281:542.0 282:67.0 283:36.0 299:68.0 307:66.0 309:6.0 319:11.0 323:53.0 338:6.0 348:10.0 353:7.0 386:20.0 395:3.0 409:5.0 434:14.0 448:17.0 451:12.0 462:9.0 485:10.0 498:5.0 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N indoxyl sulfate 577333 277 31543 85:106.0 86:115.0 87:397.0 89:367.0 90:218.0 91:314.0 92:133.0 93:435.0 95:66.0 98:81.0 102:189.0 103:726.0 104:409.0 105:728.0 106:257.0 107:328.0 108:72.0 109:26.0 110:29.0 114:22.0 115:197.0 116:67.0 118:213.0 119:1492.0 120:307.0 121:100.0 128:66.0 129:195.0 130:1028.0 131:317.0 132:529.0 133:648.0 134:1668.0 135:299.0 136:94.0 138:1.0 142:21.0 143:214.0 144:213.0 145:375.0 146:681.0 150:37.0 156:65.0 158:243.0 159:64.0 160:354.0 161:126.0 162:1020.0 163:2413.0 164:307.0 165:63.0 169:8.0 170:170.0 171:46.0 172:235.0 173:40.0 174:617.0 175:87.0 176:53.0 177:160.0 178:32.0 179:39.0 184:149.0 186:216.0 187:107.0 188:601.0 189:211.0 190:87.0 193:28.0 195:1.0 200:60.0 202:1265.0 203:406.0 204:847.0 205:1350.0 206:248.0 216:47.0 218:165.0 219:34.0 220:13.0 230:38.0 232:665.0 233:164.0 234:372.0 235:95.0 236:20.0 246:854.0 247:352.0 248:104.0 256:23.0 260:28.0 262:874.0 263:224.0 264:61.0 276:1647.0 277:9099.0 278:2627.0 279:1013.0 280:140.0 281:13.0 294:5.0 338:4.0 353:1.0 383:5.0 395:2.0 10258 BXFFHSIDQOFMLE-UHFFFAOYSA-N indole-3-lactate 764586 202 724 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 69 85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N hypoxanthine 619128 265 1663 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 790 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 250536 146 170785 85:1551.0 86:18668.0 87:6866.0 88:4146.0 89:1152.0 90:248.0 91:195.0 94:37.0 95:185.0 96:87.0 99:1031.0 100:11932.0 101:2035.0 102:2824.0 103:1946.0 104:427.0 105:507.0 106:193.0 112:77.0 113:2679.0 114:2485.0 115:1986.0 116:2598.0 117:3531.0 118:933.0 119:28777.0 120:3663.0 121:2005.0 122:90.0 123:36.0 128:129.0 129:321.0 130:13937.0 131:6231.0 132:4075.0 133:35994.0 134:5994.0 135:2633.0 136:233.0 137:69.0 138:30.0 142:86.0 144:354.0 145:281.0 146:27201.0 147:16487.0 148:3485.0 149:1220.0 150:55.0 153:10.0 157:8.0 158:219.0 159:64.0 160:930.0 161:1751.0 162:483.0 163:150.0 171:323.0 172:189.0 173:121.0 174:136.0 176:23.0 177:180.0 178:30.0 183:14.0 185:54.0 186:45.0 187:158.0 188:592.0 189:190.0 190:182.0 191:133.0 192:52.0 202:23.0 204:552.0 205:620.0 206:225.0 214:7.0 218:24.0 219:18.0 220:30.0 234:103.0 235:61.0 240:32.0 241:31.0 243:7.0 246:9.0 249:5240.0 250:1306.0 251:726.0 252:93.0 253:23.0 257:7.0 259:18.0 320:9.0 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 130396 86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hydrocinnamic acid 434422 104 114270 87:151.0 88:97.0 89:407.0 90:38.0 91:5899.0 92:317.0 95:25.0 97:26.0 99:208.0 101:354.0 102:462.0 103:1538.0 104:16884.0 105:1908.0 106:92.0 107:102.0 108:17.0 109:55.0 111:38.0 112:47.0 114:127.0 115:166.0 116:530.0 121:73.0 122:16.0 124:42.0 125:56.0 126:15.0 129:95.0 131:794.0 132:579.0 134:87.0 135:44.0 136:59.0 138:21.0 140:28.0 141:52.0 145:107.0 146:114.0 150:22.0 151:57.0 155:54.0 156:43.0 158:175.0 159:64.0 161:122.0 162:92.0 164:47.0 165:25.0 166:42.0 168:30.0 169:26.0 171:13.0 177:65.0 178:49.0 180:58.0 181:60.0 184:44.0 185:60.0 186:76.0 187:54.0 190:107.0 191:121.0 194:55.0 195:47.0 196:33.0 197:55.0 199:40.0 200:24.0 201:64.0 202:86.0 203:155.0 204:101.0 205:82.0 206:88.0 207:2335.0 208:326.0 209:129.0 212:19.0 216:34.0 217:54.0 220:41.0 221:27.0 222:826.0 223:117.0 224:60.0 227:25.0 229:38.0 230:41.0 232:22.0 235:57.0 241:44.0 242:35.0 243:74.0 247:9.0 256:25.0 257:26.0 258:87.0 259:48.0 262:22.0 266:27.0 267:42.0 268:12.0 274:46.0 276:29.0 278:28.0 279:52.0 280:27.0 291:103.0 293:31.0 300:53.0 307:27.0 308:23.0 309:30.0 310:18.0 313:16.0 317:25.0 322:39.0 334:28.0 338:23.0 339:17.0 340:74.0 343:29.0 347:27.0 351:68.0 352:30.0 354:51.0 355:25.0 359:31.0 361:32.0 362:32.0 364:53.0 367:32.0 370:20.0 371:25.0 372:20.0 375:33.0 376:38.0 379:27.0 380:32.0 385:38.0 392:40.0 394:28.0 395:47.0 396:24.0 397:47.0 399:55.0 401:45.0 402:28.0 403:43.0 404:52.0 405:43.0 407:39.0 408:21.0 410:12.0 412:27.0 414:45.0 417:29.0 418:47.0 420:60.0 421:32.0 422:52.0 424:43.0 425:8.0 427:37.0 428:44.0 429:43.0 430:33.0 431:54.0 432:53.0 434:26.0 435:26.0 436:47.0 437:43.0 439:33.0 440:66.0 443:42.0 445:71.0 447:37.0 449:56.0 450:25.0 451:24.0 452:27.0 454:31.0 455:35.0 456:42.0 457:32.0 459:20.0 460:35.0 461:36.0 463:42.0 464:39.0 466:31.0 467:10.0 468:49.0 469:32.0 470:60.0 473:72.0 475:33.0 481:43.0 482:38.0 483:38.0 484:29.0 486:30.0 488:28.0 489:63.0 491:18.0 492:56.0 496:16.0 497:38.0 498:31.0 499:35.0 107 C05629 XMIIGOLPHOKFCH-UHFFFAOYSA-N histidine 663790 154 150 85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hippuric acid 636836 206 33211 85:355.0 86:1401.0 87:1382.0 88:720.0 89:2667.0 90:839.0 91:697.0 92:138.0 93:313.0 94:13.0 95:8.0 96:554.0 98:22.0 99:109.0 100:758.0 101:1108.0 102:859.0 103:7141.0 104:2047.0 105:45958.0 106:3596.0 107:250.0 108:20.0 109:99.0 111:43.0 112:67.0 113:499.0 114:298.0 115:65.0 116:2644.0 117:6621.0 118:1589.0 119:549.0 120:129.0 121:365.0 126:116.0 128:248.0 129:256.0 130:294.0 131:953.0 132:464.0 133:4692.0 134:1246.0 135:945.0 136:161.0 137:81.0 138:31.0 142:195.0 143:278.0 144:98.0 146:134.0 147:7413.0 148:1408.0 149:1429.0 150:118.0 151:20.0 152:76.0 156:229.0 157:91.0 158:144.0 159:106.0 160:45.0 161:378.0 162:255.0 163:657.0 164:63.0 165:76.0 166:17.0 168:126.0 169:5.0 171:40.0 172:1099.0 173:168.0 174:868.0 175:326.0 176:133.0 177:632.0 178:184.0 179:142.0 180:41.0 182:1.0 184:83.0 185:8.0 186:183.0 187:49.0 188:106.0 189:563.0 190:2091.0 191:1771.0 192:1004.0 193:244.0 194:24.0 195:1.0 196:76.0 200:251.0 201:534.0 202:405.0 203:145.0 204:443.0 205:4029.0 206:17494.0 207:4762.0 208:1089.0 209:175.0 210:10.0 213:39.0 214:92.0 215:15.0 216:125.0 217:225.0 218:451.0 219:11.0 220:78.0 221:73.0 222:27.0 223:13.0 228:14.0 230:136.0 232:99.0 233:15.0 234:16.0 236:2116.0 237:401.0 238:76.0 241:14.0 242:94.0 243:1.0 244:156.0 245:108.0 246:66.0 247:13.0 252:3.0 254:30.0 259:31.0 261:71.0 262:39.0 263:39.0 264:26.0 265:34.0 269:59.0 272:7.0 273:4.0 274:44.0 275:240.0 276:75.0 277:133.0 280:25.0 290:2.0 291:76.0 292:57.0 296:7.0 302:31.0 304:30.0 305:9.0 308:219.0 309:42.0 315:25.0 317:16.0 321:7.0 324:11.0 326:28.0 330:31.0 331:36.0 332:60.0 333:58.0 334:23.0 335:18.0 338:7.0 344:31.0 345:29.0 347:23.0 348:8.0 362:14.0 363:13.0 364:63.0 365:323.0 366:155.0 367:54.0 368:29.0 376:8.0 381:11.0 387:1.0 391:5.0 393:13.0 399:11.0 407:17.0 412:16.0 417:13.0 425:1.0 427:20.0 433:23.0 456:34.0 466:50.0 467:47.0 468:17.0 470:16.0 477:5.0 483:28.0 495:11.0 497:4.0 464 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N hexuronic acid 667373 160 4554 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 255 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexadecane 525964 85 120765 85:9049.0 86:474.0 96:64.0 97:771.0 98:732.0 99:2204.0 100:118.0 105:50.0 111:163.0 112:300.0 113:862.0 114:67.0 115:47.0 122:34.0 126:283.0 127:368.0 140:260.0 141:206.0 149:531.0 150:50.0 155:194.0 168:80.0 169:148.0 177:80.0 182:65.0 183:56.0 188:25.0 195:20.0 219:23.0 226:170.0 256:19.0 258:32.0 264:22.0 282:30.0 283:22.0 284:21.0 349:17.0 360:37.0 372:29.0 376:40.0 396:38.0 424:41.0 448:15.0 472:30.0 491:33.0 495:31.0 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227409 177 18228 86:54.0 87:18.0 88:223.0 91:17.0 95:5.0 99:3.0 100:52.0 101:27.0 102:2371.0 103:259.0 107:421.0 108:12.0 110:254.0 111:4.0 116:138.0 117:797.0 118:232.0 119:36.0 120:30.0 128:19.0 129:67.0 130:218.0 131:416.0 132:203.0 133:578.0 134:528.0 135:212.0 145:22.0 146:20.0 147:5456.0 148:881.0 149:494.0 159:3.0 161:210.0 162:6.0 173:956.0 174:58.0 175:18.0 177:675.0 178:165.0 179:2.0 184:133.0 185:18.0 205:434.0 206:11.0 309:25.0 316:1.0 320:2.0 424:19.0 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 805227 204 1693 89:176.0 90:53.0 99:49.0 101:827.0 102:83.0 103:3126.0 104:331.0 105:191.0 109:15.0 113:33.0 115:65.0 116:293.0 117:746.0 118:35.0 119:28.0 122:1.0 123:8.0 128:61.0 129:2561.0 130:485.0 131:662.0 132:17.0 133:977.0 135:25.0 141:39.0 142:42.0 143:281.0 147:3311.0 148:255.0 149:318.0 151:50.0 155:78.0 156:127.0 157:175.0 159:38.0 160:42.0 161:110.0 163:57.0 169:415.0 170:55.0 171:14.0 175:57.0 177:95.0 178:6.0 181:20.0 183:17.0 184:41.0 189:512.0 190:82.0 191:714.0 192:62.0 193:30.0 194:15.0 195:17.0 198:1.0 201:39.0 203:302.0 204:10068.0 205:1833.0 206:800.0 207:224.0 208:10.0 209:45.0 211:8.0 213:5.0 214:3.0 215:22.0 217:2108.0 218:578.0 219:643.0 220:158.0 221:106.0 222:54.0 225:9.0 226:2.0 227:28.0 229:56.0 230:52.0 231:100.0 233:28.0 234:43.0 237:27.0 241:22.0 243:204.0 244:45.0 245:57.0 249:12.0 252:2.0 256:6.0 257:1.0 258:20.0 269:2.0 273:2.0 275:27.0 286:3.0 290:4.0 291:75.0 293:51.0 296:37.0 298:1.0 299:174.0 300:41.0 301:10.0 303:31.0 305:53.0 306:21.0 308:13.0 311:24.0 313:1.0 315:106.0 316:33.0 317:39.0 318:11.0 319:57.0 325:12.0 332:38.0 334:19.0 335:32.0 337:639.0 338:125.0 339:45.0 340:45.0 341:45.0 345:44.0 348:7.0 350:28.0 355:12.0 357:25.0 360:57.0 361:130.0 362:65.0 363:10.0 367:37.0 370:22.0 371:8.0 372:9.0 374:24.0 377:15.0 379:11.0 382:9.0 387:53.0 390:12.0 400:31.0 403:15.0 411:14.0 428:14.0 430:1.0 439:12.0 442:22.0 443:9.0 444:6.0 448:3.0 449:17.0 453:3.0 454:13.0 458:21.0 468:26.0 470:5.0 472:11.0 481:37.0 484:9.0 487:7.0 494:16.0 495:17.0 499:30.0 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glycerol 344428 205 102844 86:35649.0 87:13782.0 89:52081.0 90:4636.0 91:2790.0 92:331.0 94:2130.0 95:638.0 96:309.0 97:382.0 98:441.0 99:3874.0 100:44651.0 101:54722.0 102:14716.0 103:190700.0 104:22113.0 105:17401.0 106:820.0 113:6809.0 114:4692.0 115:32295.0 116:19426.0 117:387803.0 118:38731.0 119:35848.0 127:1203.0 128:4038.0 129:54615.0 130:16196.0 131:81985.0 132:12409.0 133:263730.0 134:35271.0 135:20567.0 146:458.0 147:158232.0 148:67778.0 149:86284.0 150:6321.0 151:1607.0 158:826.0 159:9255.0 161:2618.0 162:2863.0 163:29937.0 164:3347.0 165:2469.0 172:2039.0 173:2610.0 174:126857.0 175:76933.0 176:21354.0 177:58006.0 178:9254.0 179:5758.0 184:172.0 188:976.0 189:19578.0 190:3968.0 191:46756.0 192:7753.0 193:3656.0 204:7413.0 205:207984.0 206:73294.0 207:48470.0 208:5855.0 217:53043.0 218:331546.0 219:67671.0 220:28399.0 221:15549.0 222:1861.0 262:2113.0 263:9015.0 264:2488.0 265:954.0 275:16.0 277:90.0 281:43.0 291:972.0 292:197.0 293:35210.0 294:9358.0 295:4939.0 296:617.0 306:313.0 327:11.0 331:13.0 337:45.0 338:12.0 339:12.0 340:11.0 342:40.0 343:14.0 346:12.0 348:81.0 350:18.0 352:19.0 356:15.0 357:11.0 358:39.0 359:47.0 360:100.0 365:30.0 367:29.0 372:16.0 376:46.0 379:71.0 380:74.0 384:8.0 391:22.0 394:28.0 397:44.0 400:32.0 402:74.0 412:13.0 416:42.0 422:90.0 423:52.0 426:59.0 427:78.0 429:13.0 431:51.0 432:64.0 433:35.0 435:99.0 437:37.0 439:27.0 440:16.0 442:13.0 448:36.0 449:10.0 455:17.0 460:37.0 465:28.0 467:43.0 479:47.0 480:14.0 482:12.0 484:59.0 488:15.0 491:62.0 494:24.0 499:69.0 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 48 87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutamine 600315 156 18 85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamate minor 489240 174 62245 85:467865.0 86:64094.0 88:32861.0 89:26374.0 90:8704.0 91:18223.0 92:2947.0 93:643.0 94:2871.0 95:3473.0 96:2772.0 98:11481.0 99:11306.0 100:26566.0 101:48699.0 102:28371.0 103:63109.0 104:10692.0 105:8292.0 106:1102.0 108:2160.0 110:3756.0 111:1255.0 112:31454.0 113:12985.0 114:22937.0 115:19830.0 116:90470.0 117:81171.0 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455:57.0 456:74.0 457:63.0 458:73.0 459:62.0 460:53.0 461:66.0 462:67.0 463:55.0 464:43.0 465:77.0 466:75.0 467:65.0 468:56.0 469:75.0 470:63.0 471:67.0 472:56.0 473:52.0 474:83.0 475:68.0 476:68.0 477:65.0 478:76.0 479:71.0 480:70.0 481:58.0 482:48.0 483:65.0 484:78.0 485:64.0 486:58.0 487:68.0 488:55.0 489:66.0 490:56.0 491:76.0 492:63.0 493:70.0 494:60.0 495:60.0 496:55.0 497:69.0 498:63.0 499:54.0 500:67.0 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glutamic acid 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate major 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose 810287 387 296 85:591.0 86:125.0 87:230.0 89:1529.0 90:113.0 91:74.0 92:56.0 96:110.0 99:117.0 100:444.0 101:1245.0 102:434.0 103:1045.0 104:171.0 105:356.0 106:154.0 107:109.0 110:75.0 111:55.0 113:138.0 114:339.0 115:308.0 116:297.0 117:400.0 118:107.0 119:221.0 120:45.0 124:58.0 126:145.0 127:71.0 129:2122.0 130:618.0 131:783.0 133:2214.0 134:310.0 135:456.0 136:19.0 137:135.0 138:115.0 139:40.0 142:86.0 143:360.0 145:279.0 147:5009.0 148:755.0 149:587.0 150:102.0 151:178.0 152:18.0 154:80.0 155:76.0 157:1154.0 158:100.0 159:162.0 160:2812.0 161:575.0 162:149.0 165:73.0 167:58.0 168:23.0 169:49.0 172:20.0 174:74.0 177:47.0 181:196.0 183:41.0 184:28.0 185:34.0 186:167.0 189:316.0 190:94.0 191:434.0 192:71.0 193:159.0 195:227.0 199:9.0 200:33.0 201:52.0 203:100.0 204:293.0 205:197.0 207:344.0 208:92.0 209:96.0 211:1031.0 212:238.0 213:88.0 215:103.0 216:149.0 217:833.0 218:159.0 219:113.0 224:22.0 225:84.0 227:117.0 228:146.0 229:98.0 230:128.0 231:43.0 232:76.0 235:19.0 238:23.0 240:28.0 242:61.0 243:133.0 246:46.0 247:321.0 248:92.0 249:23.0 253:88.0 254:76.0 255:19.0 256:58.0 258:39.0 259:19.0 261:28.0 268:69.0 269:93.0 270:56.0 271:33.0 272:39.0 273:19.0 274:66.0 277:19.0 281:46.0 284:52.0 285:122.0 287:20.0 288:40.0 289:30.0 290:26.0 291:43.0 298:102.0 299:2532.0 300:440.0 301:327.0 302:82.0 308:13.0 313:51.0 314:92.0 315:1001.0 316:293.0 317:164.0 318:57.0 321:21.0 325:21.0 330:25.0 331:93.0 332:107.0 333:49.0 341:101.0 342:59.0 344:17.0 351:45.0 357:789.0 358:129.0 359:111.0 360:42.0 365:29.0 369:8.0 370:39.0 372:18.0 373:74.0 374:9.0 380:19.0 386:286.0 387:2513.0 388:973.0 389:406.0 390:72.0 395:25.0 423:12.0 427:17.0 429:34.0 431:22.0 433:33.0 434:22.0 461:24.0 467:19.0 470:57.0 471:209.0 472:106.0 493:14.0 439427 C01172 NBSCHQHZLSJFNQ-VFUOTHLCSA-N gluconic acid 659798 319 22 85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N galacturonic acid 693148 333 7501 87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N fumaric acid 678231 333 100864 85:3328.0 86:2445.0 87:3603.0 88:782.0 89:44008.0 90:3639.0 91:1843.0 92:220.0 93:222.0 94:157.0 95:157.0 96:1298.0 97:221.0 98:406.0 99:3894.0 100:6033.0 101:6202.0 102:10253.0 103:49613.0 104:5451.0 105:11641.0 106:429.0 107:431.0 110:178.0 111:1089.0 112:378.0 113:1562.0 114:2950.0 115:3002.0 116:2707.0 117:7878.0 118:852.0 119:4280.0 120:391.0 121:279.0 122:70.0 123:112.0 126:1010.0 127:2315.0 128:1160.0 129:10439.0 130:6406.0 131:14960.0 132:2263.0 133:33298.0 134:4788.0 135:2625.0 136:184.0 137:175.0 138:92.0 139:144.0 140:340.0 141:871.0 142:1325.0 143:36229.0 144:3760.0 145:3095.0 146:538.0 147:114490.0 148:18557.0 149:12912.0 150:1286.0 151:783.0 152:326.0 153:97.0 154:388.0 155:452.0 156:529.0 157:1593.0 158:1474.0 159:1215.0 160:51949.0 161:7219.0 162:2100.0 163:4299.0 164:675.0 165:393.0 166:116.0 168:384.0 169:267.0 170:397.0 171:12004.0 172:3611.0 173:1921.0 174:714.0 175:1862.0 176:387.0 177:1496.0 178:283.0 179:209.0 180:80.0 181:73.0 182:598.0 183:692.0 184:316.0 185:330.0 186:291.0 187:694.0 188:437.0 189:20803.0 190:4781.0 191:7956.0 192:739.0 193:882.0 194:134.0 195:70.0 197:108.0 198:93.0 199:196.0 200:344.0 201:596.0 202:278.0 203:872.0 204:8685.0 205:4099.0 206:1294.0 207:2182.0 208:439.0 209:219.0 210:365.0 211:126.0 213:94.0 214:1473.0 215:1076.0 216:520.0 217:14838.0 218:2768.0 219:9914.0 220:2119.0 221:5248.0 222:1055.0 223:542.0 224:77.0 225:109.0 226:22.0 227:99.0 228:347.0 229:955.0 230:751.0 231:2005.0 232:776.0 233:1488.0 234:536.0 235:986.0 236:307.0 237:226.0 238:143.0 239:103.0 240:370.0 241:195.0 242:342.0 244:43.0 245:2995.0 246:957.0 247:529.0 248:324.0 249:177.0 250:46.0 251:76.0 254:160.0 255:80.0 256:524.0 258:108.0 259:252.0 260:102.0 261:421.0 262:328.0 263:325.0 264:122.0 265:247.0 266:99.0 267:80.0 268:100.0 269:69.0 270:131.0 272:89.0 273:212.0 274:675.0 275:335.0 276:146.0 277:2469.0 278:933.0 279:393.0 280:62.0 281:107.0 282:296.0 283:81.0 284:114.0 285:70.0 286:56.0 287:282.0 288:252.0 289:216.0 290:124.0 291:1662.0 292:13532.0 293:4234.0 294:1802.0 295:449.0 296:107.0 297:37.0 298:76.0 300:39.0 301:29.0 302:125.0 303:161.0 304:392.0 305:6397.0 306:2544.0 307:1274.0 308:391.0 309:129.0 310:51.0 311:36.0 314:350.0 315:124.0 316:119.0 317:186.0 318:860.0 319:876.0 320:288.0 321:539.0 322:178.0 323:140.0 325:45.0 326:26.0 328:243.0 329:162.0 330:51.0 331:165.0 332:1726.0 333:65850.0 334:22939.0 335:10829.0 336:2313.0 337:869.0 338:244.0 339:82.0 340:23.0 344:172.0 345:873.0 346:363.0 347:475.0 348:123.0 349:99.0 351:69.0 352:71.0 353:25.0 356:12.0 357:24.0 358:35.0 360:184.0 361:598.0 362:137.0 363:91.0 364:99.0 365:51.0 366:31.0 367:134.0 368:68.0 369:11.0 371:29.0 372:21.0 373:39.0 376:78.0 377:97.0 379:123.0 380:65.0 381:40.0 382:32.0 385:28.0 387:31.0 388:101.0 389:78.0 391:39.0 392:54.0 393:895.0 394:529.0 395:331.0 396:129.0 397:30.0 399:41.0 401:19.0 403:64.0 404:86.0 405:39.0 407:35.0 409:36.0 418:195.0 419:542.0 420:249.0 421:98.0 422:276.0 423:2381.0 424:980.0 425:483.0 426:198.0 435:106.0 436:82.0 439:15.0 447:48.0 448:25.0 450:51.0 451:230.0 452:98.0 453:79.0 454:32.0 455:14.0 457:29.0 458:23.0 459:12.0 462:16.0 467:19.0 469:19.0 477:30.0 479:36.0 480:75.0 482:21.0 498:11.0 499:12.0 441476 C08348 AEMOLEFTQBMNLQ-DTEWXJGMSA-N fucose 390016 245 14755 85:387.0 86:38.0 87:9.0 88:13.0 89:36.0 91:8.0 92:19.0 93:21.0 94:2.0 95:36.0 96:23.0 97:35.0 98:167.0 99:149.0 100:30.0 101:19.0 102:3.0 103:106.0 104:6.0 105:54.0 106:32.0 108:1.0 109:14.0 111:16.0 113:179.0 114:8.0 115:714.0 116:73.0 117:197.0 118:25.0 119:46.0 120:15.0 121:3.0 122:5.0 123:4.0 125:11.0 126:132.0 127:348.0 128:131.0 129:57.0 130:40.0 131:175.0 132:35.0 133:1168.0 134:224.0 135:100.0 136:12.0 137:6.0 138:8.0 141:18.0 142:55.0 143:1712.0 144:150.0 145:69.0 146:7.0 147:5815.0 148:846.0 149:796.0 150:64.0 151:47.0 154:4.0 155:552.0 156:86.0 157:260.0 158:30.0 159:37.0 160:2.0 161:3.0 162:3.0 164:5.0 168:7.0 169:12.0 170:74.0 171:104.0 172:5.0 173:62.0 175:2.0 181:5.0 183:14.0 184:23.0 185:11.0 186:8.0 187:12.0 188:2.0 189:8.0 191:7.0 192:9.0 196:1.0 198:2.0 200:9.0 201:46.0 202:13.0 203:6.0 205:4.0 206:9.0 208:1.0 211:1.0 212:2.0 214:4.0 215:36.0 216:10.0 217:271.0 218:72.0 219:15.0 220:2.0 221:14.0 222:6.0 223:4.0 225:3.0 228:1.0 229:5.0 230:6.0 231:2.0 232:8.0 234:10.0 236:5.0 237:2.0 238:2.0 239:3.0 240:4.0 241:6.0 242:25.0 243:5.0 244:25.0 245:6144.0 246:1209.0 247:492.0 248:77.0 249:8.0 250:5.0 251:13.0 252:2.0 253:6.0 254:6.0 255:2.0 256:8.0 258:4.0 259:12.0 260:9.0 261:2.0 263:1.0 264:6.0 265:3.0 266:4.0 269:2.0 270:3.0 272:4.0 273:6.0 275:1.0 276:3.0 277:3.0 279:5.0 280:19.0 281:7.0 283:19.0 284:2.0 285:7.0 287:1.0 288:2.0 290:2.0 291:7.0 296:3.0 297:3.0 298:2.0 299:1.0 300:7.0 301:5.0 302:1.0 304:3.0 305:5.0 306:4.0 307:14.0 308:6.0 310:2.0 311:4.0 312:5.0 313:5.0 315:5.0 316:3.0 317:1.0 318:5.0 319:1.0 320:6.0 322:1.0 323:10.0 325:12.0 327:9.0 328:3.0 332:1.0 334:2.0 335:9.0 336:2.0 338:3.0 339:3.0 340:6.0 341:3.0 342:1.0 343:2.0 344:6.0 346:5.0 347:1.0 351:2.0 352:3.0 355:1.0 358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fructose 578299 160 3009 85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N ethanolamine 641863 307 50366 86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 205:530.0 206:140.0 207:147.0 214:54.0 216:28.0 217:4838.0 218:1054.0 219:246.0 220:54.0 221:79.0 222:26.0 230:27.0 231:127.0 232:22.0 233:5.0 240:7.0 242:20.0 244:75.0 246:20.0 247:10.0 249:18.0 255:25.0 256:30.0 257:13.0 260:62.0 262:11.0 264:16.0 265:2.0 266:6.0 276:28.0 277:296.0 278:135.0 279:11.0 281:19.0 288:28.0 290:36.0 291:77.0 292:22.0 293:17.0 294:4.0 300:10.0 302:20.0 303:16.0 304:17.0 305:15.0 306:102.0 307:1260.0 308:255.0 309:194.0 310:94.0 311:1.0 312:31.0 314:16.0 315:22.0 316:23.0 318:1.0 319:11.0 323:10.0 324:9.0 331:8.0 332:15.0 333:18.0 334:30.0 335:83.0 336:44.0 337:28.0 338:12.0 339:9.0 340:13.0 341:7.0 342:10.0 345:11.0 346:2.0 347:9.0 349:10.0 350:19.0 354:8.0 356:7.0 357:2.0 364:167.0 369:22.0 370:1.0 371:9.0 373:9.0 375:15.0 376:3.0 380:5.0 385:3.0 388:4.0 395:10.0 397:9.0 398:15.0 399:3.0 400:1.0 403:24.0 405:30.0 407:7.0 408:12.0 412:13.0 414:4.0 419:18.0 421:18.0 423:8.0 424:11.0 425:14.0 426:6.0 427:14.0 431:14.0 432:7.0 433:10.0 435:13.0 440:5.0 442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N dehydroascorbic acid 340131 174 34038 85:2177.0 86:29106.0 87:32519.0 88:1763.0 89:1613.0 90:563.0 91:615.0 92:128.0 93:152.0 94:199.0 95:194.0 96:507.0 97:186.0 98:1830.0 99:14682.0 100:37802.0 101:6581.0 102:5163.0 103:2970.0 104:502.0 105:2720.0 106:493.0 107:437.0 108:11.0 109:129.0 110:300.0 111:398.0 112:749.0 113:1377.0 114:5154.0 115:2452.0 116:3224.0 117:4523.0 118:1766.0 119:1509.0 120:325.0 122:183.0 123:81.0 124:175.0 125:118.0 128:263.0 129:813.0 130:4956.0 131:5254.0 132:6719.0 133:10697.0 134:2182.0 135:1038.0 137:313.0 138:81.0 139:763.0 140:25.0 141:290.0 142:455.0 143:490.0 144:948.0 145:434.0 146:1699.0 147:42062.0 148:9317.0 149:5211.0 150:724.0 151:374.0 152:263.0 153:210.0 154:181.0 155:1386.0 156:444.0 157:450.0 158:1594.0 159:783.0 160:288.0 161:612.0 162:143.0 163:479.0 165:152.0 166:381.0 167:766.0 168:684.0 169:156.0 170:258.0 171:5165.0 172:1934.0 173:3426.0 174:71497.0 175:14098.0 176:6171.0 177:1144.0 178:411.0 180:422.0 181:135.0 182:459.0 183:259.0 184:347.0 185:413.0 186:386.0 187:541.0 188:1455.0 189:10932.0 190:2328.0 191:2548.0 192:876.0 193:808.0 194:175.0 195:816.0 196:429.0 197:166.0 198:16.0 199:323.0 200:178.0 201:78.0 202:77.0 203:545.0 205:1119.0 206:487.0 207:270.0 208:344.0 209:236.0 210:137.0 211:360.0 212:271.0 213:123.0 215:79.0 216:12.0 218:3.0 233:34.0 237:22.0 241:1.0 245:231.0 246:143.0 247:35.0 257:1.0 261:54.0 262:1519.0 263:318.0 264:89.0 265:10.0 266:17.0 276:192.0 286:27.0 287:4.0 296:5.0 299:1102.0 300:81.0 301:8.0 305:13.0 312:2.0 327:1.0 328:1.0 331:1.0 368:16.0 376:14.0 414:6.0 446:3.0 462:22.0 475:1.0 482:7.0 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N cystine 632888 173 100880 85:188.0 86:168.0 87:206.0 89:358.0 92:24.0 94:58.0 95:53.0 97:62.0 98:21.0 99:95.0 101:2206.0 102:138.0 103:2933.0 104:214.0 105:82.0 106:43.0 109:49.0 111:49.0 112:45.0 113:298.0 115:490.0 116:700.0 117:1536.0 118:190.0 119:111.0 122:28.0 125:67.0 129:3581.0 130:165.0 131:1327.0 132:276.0 133:865.0 134:120.0 135:30.0 136:36.0 143:376.0 145:40.0 147:5252.0 148:1031.0 149:710.0 150:75.0 151:60.0 152:17.0 153:16.0 155:18.0 157:61.0 158:24.0 159:99.0 169:57.0 170:16.0 171:30.0 173:6977.0 174:235.0 175:378.0 177:67.0 178:29.0 181:14.0 186:36.0 187:151.0 189:231.0 199:36.0 203:613.0 205:364.0 206:127.0 208:22.0 213:21.0 215:402.0 216:39.0 217:344.0 218:93.0 219:248.0 220:11.0 225:57.0 229:70.0 231:92.0 233:13.0 238:44.0 239:29.0 245:762.0 246:226.0 247:354.0 248:104.0 249:42.0 252:27.0 257:23.0 258:50.0 261:46.0 262:10.0 263:8.0 266:18.0 270:21.0 271:46.0 276:34.0 277:56.0 285:39.0 290:26.0 292:39.0 294:17.0 305:977.0 306:160.0 308:59.0 310:12.0 311:20.0 312:18.0 313:48.0 314:35.0 315:11.0 317:13.0 319:19.0 320:20.0 321:23.0 322:50.0 323:28.0 324:19.0 325:38.0 326:43.0 327:46.0 328:17.0 329:41.0 331:28.0 334:53.0 335:72.0 337:71.0 340:19.0 343:61.0 344:31.0 347:28.0 348:47.0 350:18.0 351:13.0 352:24.0 353:40.0 355:61.0 357:38.0 359:17.0 362:17.0 370:40.0 371:11.0 376:15.0 383:30.0 385:23.0 393:90.0 398:27.0 401:12.0 413:18.0 415:15.0 418:16.0 420:14.0 425:38.0 426:55.0 428:21.0 438:33.0 440:38.0 446:26.0 457:50.0 462:26.0 464:8.0 470:18.0 478:52.0 480:34.0 483:45.0 484:34.0 486:27.0 487:44.0 490:28.0 491:42.0 493:42.0 495:42.0 500:46.0 440667 C05422 SBJKKFFYIZUCET-JLAZNSOCSA-N cysteine 804619 218 94 85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N creatinine 500158 220 65 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N conduritol-beta-expoxide 502599 115 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N citrulline 701723 318 34065 85:102.0 86:7.0 88:11.0 93:17.0 95:84.0 99:141.0 100:46.0 101:367.0 102:34.0 103:1909.0 104:100.0 105:120.0 108:7.0 109:85.0 111:59.0 113:534.0 114:36.0 115:64.0 116:86.0 124:61.0 125:26.0 128:2.0 129:2049.0 130:323.0 131:745.0 132:109.0 133:2107.0 134:288.0 135:95.0 137:15.0 139:24.0 140:14.0 141:27.0 142:65.0 143:754.0 144:15.0 145:6.0 147:8476.0 148:1285.0 149:919.0 150:18.0 156:38.0 157:286.0 158:46.0 159:1.0 161:62.0 163:64.0 166:74.0 167:60.0 168:5.0 169:26.0 171:62.0 173:54.0 174:35.0 175:6.0 177:19.0 181:1.0 185:20.0 187:30.0 189:336.0 190:324.0 191:4137.0 192:632.0 193:377.0 194:45.0 201:4.0 203:121.0 204:2911.0 205:717.0 206:258.0 207:79.0 209:11.0 213:33.0 215:85.0 217:6134.0 218:1174.0 219:539.0 220:36.0 221:442.0 222:108.0 223:116.0 225:66.0 227:6.0 229:49.0 230:138.0 231:88.0 233:5.0 239:68.0 241:17.0 242:7.0 243:84.0 245:42.0 255:69.0 256:41.0 257:66.0 258:1.0 259:3.0 265:360.0 266:56.0 267:19.0 268:16.0 271:8.0 278:2.0 279:2.0 280:6.0 281:4.0 283:2.0 289:23.0 290:26.0 291:287.0 292:98.0 293:154.0 294:35.0 295:4.0 296:2.0 299:32.0 300:7.0 304:38.0 305:3747.0 306:1103.0 307:550.0 308:78.0 310:1.0 314:16.0 315:7.0 317:69.0 318:4932.0 319:1571.0 320:704.0 321:154.0 322:29.0 323:21.0 326:35.0 328:22.0 331:8.0 339:6.0 340:21.0 341:33.0 343:92.0 346:15.0 353:8.0 367:52.0 368:25.0 369:260.0 370:17.0 380:12.0 383:9.0 390:2.0 392:7.0 393:218.0 394:68.0 395:11.0 407:16.0 410:7.0 419:35.0 423:10.0 425:13.0 430:15.0 432:24.0 433:78.0 434:19.0 435:4.0 448:9.0 461:11.0 467:4.0 483:6.0 488:8.0 493:2.0 497:2.0 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citric acid 621404 157 1712 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N cis-gondoic acid 617342 273 288 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N cholesterol 847372 367 87783 85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0 5282768 C16526 capric acid 1078536 129 19 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N beta-alanine 451790 229 726 85:361.0 86:211.0 87:97.0 88:188.0 89:198.0 91:72.0 92:53.0 93:28.0 95:596.0 97:211.0 98:268.0 99:154.0 100:272.0 101:339.0 102:103.0 105:195.0 107:56.0 108:74.0 109:24.0 111:141.0 112:93.0 115:176.0 116:533.0 117:8029.0 118:528.0 119:291.0 122:50.0 123:33.0 125:55.0 126:57.0 129:3117.0 130:404.0 131:2042.0 132:1733.0 133:413.0 134:170.0 136:42.0 138:29.0 139:27.0 143:208.0 145:657.0 150:34.0 152:47.0 153:55.0 155:102.0 156:55.0 157:88.0 158:44.0 159:184.0 160:26.0 165:63.0 166:33.0 167:65.0 169:51.0 171:44.0 173:80.0 184:71.0 185:175.0 187:96.0 188:44.0 190:51.0 193:19.0 194:19.0 195:27.0 196:22.0 197:28.0 199:49.0 200:32.0 201:187.0 202:121.0 203:33.0 205:44.0 210:27.0 212:23.0 214:56.0 215:48.0 217:38.0 218:39.0 219:23.0 220:35.0 222:66.0 223:31.0 224:47.0 227:21.0 228:95.0 229:1694.0 230:344.0 231:48.0 234:22.0 235:49.0 238:19.0 239:38.0 242:30.0 244:74.0 248:24.0 249:32.0 251:16.0 259:43.0 261:21.0 262:83.0 264:21.0 265:71.0 266:63.0 268:31.0 271:28.0 273:39.0 275:29.0 276:20.0 277:33.0 278:15.0 279:21.0 280:23.0 283:27.0 284:37.0 285:44.0 286:20.0 287:48.0 288:44.0 290:48.0 291:54.0 292:24.0 294:19.0 296:30.0 297:40.0 298:43.0 299:56.0 300:50.0 301:21.0 302:32.0 304:9.0 305:13.0 306:63.0 307:48.0 308:35.0 309:16.0 310:21.0 311:47.0 312:37.0 313:32.0 315:25.0 316:23.0 317:19.0 319:28.0 320:39.0 321:30.0 322:38.0 323:28.0 324:40.0 325:25.0 326:17.0 327:34.0 328:41.0 329:42.0 330:49.0 331:36.0 334:54.0 335:44.0 337:55.0 338:18.0 339:42.0 340:42.0 341:27.0 342:40.0 343:38.0 344:10.0 346:50.0 347:17.0 348:48.0 350:37.0 351:30.0 352:52.0 353:25.0 354:60.0 357:37.0 358:12.0 361:11.0 363:44.0 367:48.0 368:36.0 369:42.0 373:41.0 378:34.0 379:30.0 380:18.0 382:46.0 384:60.0 386:28.0 387:43.0 388:36.0 389:12.0 390:36.0 391:21.0 393:42.0 395:25.0 396:33.0 397:47.0 398:43.0 399:18.0 400:35.0 401:34.0 404:63.0 405:29.0 406:56.0 408:35.0 409:46.0 412:11.0 413:26.0 414:46.0 415:46.0 416:16.0 417:56.0 418:13.0 419:56.0 420:38.0 421:36.0 422:44.0 423:14.0 424:34.0 427:51.0 428:30.0 429:19.0 430:40.0 431:26.0 432:18.0 433:52.0 434:43.0 438:47.0 439:18.0 440:55.0 441:31.0 442:38.0 444:29.0 445:50.0 447:38.0 453:23.0 455:18.0 456:37.0 457:37.0 458:16.0 460:24.0 462:22.0 466:27.0 470:25.0 471:40.0 473:28.0 474:22.0 475:24.0 476:16.0 478:42.0 480:28.0 482:22.0 487:36.0 490:40.0 493:32.0 495:19.0 497:31.0 498:16.0 500:40.0 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N benzoic acid 435564 248 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N behenic acid 339214 179 34148 85:1157.0 86:1734.0 87:2480.0 88:121.0 89:513.0 90:980.0 91:549.0 92:250.0 93:77.0 94:121.0 95:181.0 96:222.0 97:454.0 98:347.0 99:9572.0 101:42.0 102:702.0 103:388.0 104:400.0 105:35970.0 106:2911.0 107:507.0 108:188.0 109:90.0 111:1502.0 112:267.0 113:535.0 114:841.0 115:1284.0 116:2857.0 117:1721.0 118:67.0 119:303.0 120:76.0 121:549.0 122:100.0 123:143.0 125:83.0 126:12.0 127:218.0 128:145.0 129:84.0 131:3270.0 132:1825.0 133:1461.0 134:723.0 135:23474.0 136:3212.0 137:972.0 138:199.0 139:94.0 140:274.0 141:823.0 142:89.0 143:174.0 144:443.0 145:254.0 146:2235.0 149:4587.0 150:491.0 151:396.0 152:371.0 154:31.0 155:981.0 156:66.0 157:962.0 158:238.0 159:455.0 160:541.0 161:127.0 162:20.0 163:155.0 164:132.0 165:106.0 166:99.0 167:52.0 168:74.0 169:250.0 170:71.0 171:44683.0 172:7213.0 173:1844.0 174:90.0 176:180.0 177:83.0 178:263.0 179:30922.0 180:4741.0 181:1483.0 182:357.0 183:234.0 184:199.0 185:200.0 186:2745.0 187:689.0 188:627.0 189:75.0 190:520.0 191:438.0 192:71.0 193:1100.0 194:2629.0 195:352.0 196:240.0 197:124.0 198:313.0 199:18.0 200:207.0 201:96.0 202:202.0 204:1598.0 205:110.0 206:104.0 207:29.0 209:37.0 211:31.0 212:39.0 214:68.0 216:6.0 217:26.0 219:35.0 220:10.0 234:94.0 241:11.0 247:86.0 253:6.0 256:25.0 259:2.0 261:38.0 262:25.0 285:11.0 288:4.0 293:9.0 298:8.0 299:6.0 338:33.0 340:13.0 351:9.0 362:5.0 368:37.0 379:15.0 438:3.0 448:16.0 463:6.0 466:2.0 495:28.0 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N aspartic acid 920648 117 46315 89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0 8215 C08281 UKMSUNONTOPOIO-UHFFFAOYSA-N asparagine 480387 232 79 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N arachidonic acid 553078 188 146 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidic acid 834339 91 6529 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arabitol 856421 117 291 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N arabinose 570685 217 17001 85:1293.0 86:336.0 87:2250.0 88:1800.0 89:10668.0 90:944.0 91:389.0 93:11.0 94:91.0 97:229.0 98:214.0 99:1575.0 100:556.0 101:9601.0 102:1764.0 103:111243.0 104:10199.0 105:5343.0 106:115.0 107:87.0 108:59.0 109:95.0 110:79.0 111:829.0 112:123.0 113:2239.0 114:485.0 115:2683.0 116:4353.0 117:51800.0 118:5071.0 119:3906.0 120:387.0 121:197.0 123:19.0 125:110.0 127:622.0 128:411.0 129:46607.0 130:5654.0 131:13360.0 132:1769.0 133:25763.0 134:3372.0 135:2256.0 136:197.0 137:23.0 139:22.0 140:44.0 141:466.0 142:751.0 143:4168.0 144:564.0 145:1516.0 146:260.0 147:112760.0 148:17968.0 149:11168.0 150:1297.0 151:457.0 152:70.0 153:660.0 154:61.0 155:1577.0 156:279.0 157:6491.0 158:912.0 159:2312.0 160:1891.0 161:1565.0 162:320.0 163:1420.0 164:263.0 165:170.0 167:21.0 168:53.0 169:337.0 170:614.0 171:927.0 172:118.0 173:501.0 174:243.0 175:2640.0 176:455.0 177:1620.0 178:196.0 179:160.0 180:70.0 181:39.0 182:49.0 183:110.0 184:48.0 185:153.0 186:33.0 187:163.0 188:123.0 189:15322.0 190:3329.0 191:9834.0 192:1723.0 193:839.0 194:88.0 195:77.0 197:6.0 199:56.0 200:10.0 201:463.0 202:310.0 203:5361.0 204:16421.0 205:37557.0 206:7923.0 207:4546.0 208:631.0 209:226.0 210:90.0 211:9.0 212:25.0 214:53.0 215:375.0 216:312.0 217:92975.0 218:22601.0 219:9811.0 220:1506.0 221:3554.0 222:843.0 223:515.0 224:56.0 225:33.0 227:50.0 229:1756.0 230:613.0 231:538.0 232:151.0 233:224.0 234:74.0 235:28.0 236:39.0 237:95.0 238:9.0 241:28.0 242:330.0 243:5833.0 244:1327.0 245:784.0 246:218.0 247:227.0 248:92.0 249:74.0 250:42.0 251:41.0 256:27.0 257:51.0 258:8.0 259:31.0 260:152.0 261:52.0 262:62.0 263:149.0 264:28.0 265:155.0 266:63.0 268:86.0 270:8.0 271:2.0 272:51.0 273:65.0 274:6.0 275:23.0 276:74.0 277:4819.0 278:1690.0 279:791.0 280:198.0 282:60.0 284:15.0 289:19.0 290:13.0 291:1908.0 292:665.0 293:346.0 294:28.0 295:16.0 299:5.0 303:50.0 304:35.0 305:732.0 306:1410.0 307:14566.0 308:4227.0 309:2017.0 310:389.0 311:93.0 312:11.0 317:1871.0 318:803.0 319:12154.0 320:3817.0 321:1814.0 322:262.0 323:98.0 324:15.0 327:19.0 329:8.0 331:36.0 332:1686.0 333:579.0 334:234.0 335:41.0 343:5.0 345:40.0 346:9.0 354:18.0 358:5.0 364:21.0 365:19.0 374:9.0 376:4.0 379:4.0 391:20.0 392:5.0 394:50.0 395:298.0 396:138.0 397:89.0 407:86.0 408:22.0 409:57.0 411:23.0 422:197.0 423:167.0 424:28.0 432:9.0 433:10.0 446:3.0 470:6.0 475:5.0 487:16.0 497:11.0 498:1.0 499:11.0 94154 C01904 HEBKCHPVOIAQTA-QWWZWVQMSA-N aminomalonate 550621 217 17886 86:196.0 89:2673.0 90:148.0 94:55.0 96:34.0 98:43.0 99:8.0 100:396.0 101:964.0 102:266.0 103:16333.0 104:1233.0 105:1087.0 106:237.0 110:149.0 113:45.0 114:616.0 115:105.0 117:3661.0 118:554.0 119:207.0 120:10.0 124:7.0 126:124.0 127:161.0 128:115.0 129:1650.0 130:747.0 131:701.0 132:147.0 133:2102.0 134:407.0 138:78.0 140:8.0 141:65.0 142:245.0 143:71.0 144:85.0 145:240.0 147:7498.0 148:709.0 149:174.0 155:54.0 156:12.0 157:82.0 158:178.0 159:160.0 160:1143.0 161:230.0 162:45.0 163:286.0 168:103.0 169:156.0 170:141.0 171:34.0 172:91.0 173:1085.0 174:674.0 175:168.0 177:60.0 179:8.0 182:14.0 183:15.0 185:68.0 188:269.0 189:1963.0 190:344.0 191:342.0 192:54.0 198:12.0 201:166.0 202:31.0 203:91.0 204:655.0 205:1877.0 206:331.0 207:163.0 210:1.0 215:107.0 216:146.0 217:5719.0 218:1064.0 219:490.0 221:138.0 224:44.0 227:13.0 229:21.0 230:39.0 231:360.0 232:163.0 233:336.0 234:142.0 235:14.0 239:17.0 242:66.0 244:14.0 245:30.0 246:94.0 247:15.0 248:51.0 251:10.0 256:22.0 257:14.0 258:21.0 259:55.0 260:14.0 262:180.0 263:537.0 264:170.0 265:8.0 273:8.0 274:50.0 276:1.0 277:345.0 278:84.0 279:78.0 280:56.0 288:29.0 289:17.0 291:17.0 292:10.0 305:49.0 306:7.0 307:1627.0 308:454.0 309:190.0 310:14.0 311:2.0 316:51.0 318:13.0 330:30.0 331:33.0 332:24.0 334:23.0 335:10.0 336:8.0 341:5.0 344:6.0 347:11.0 348:21.0 349:4.0 362:58.0 363:22.0 368:3.0 373:9.0 389:4.0 396:2.0 403:21.0 409:9.0 414:3.0 428:9.0 485:10.0 488:26.0 498:1.0 6902 C00216 SRBFZHDQGSBBOR-ZRMNMSDTSA-N alpha-ketoglutarate 455754 218 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-aminoadipic acid 507392 198 294 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N allantoic acid 573295 260 125502 85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N alanine 726050 259 117021 85:9202.0 86:13527.0 87:6721.0 88:2646.0 89:3219.0 90:881.0 91:267.0 92:306.0 93:763.0 94:240.0 95:279.0 96:330.0 97:473.0 98:1578.0 99:17000.0 100:119531.0 101:43572.0 102:14466.0 103:2967.0 104:591.0 105:379.0 106:147.0 107:115.0 108:53.0 109:92.0 110:262.0 111:598.0 112:367.0 113:1495.0 114:2528.0 115:12227.0 116:26372.0 117:15426.0 118:2713.0 119:1020.0 120:394.0 121:150.0 124:100.0 125:271.0 126:703.0 127:3756.0 128:2169.0 129:13432.0 130:8899.0 131:9186.0 132:13342.0 133:6934.0 134:1708.0 135:470.0 136:124.0 137:83.0 139:323.0 140:198.0 141:1173.0 142:1873.0 143:4610.0 144:2788.0 145:1222.0 146:2306.0 147:34156.0 148:6387.0 149:3484.0 150:386.0 151:152.0 154:320.0 155:1304.0 156:654.0 157:6297.0 158:3963.0 159:3181.0 160:1313.0 161:515.0 162:167.0 164:88.0 167:62.0 168:594.0 169:827.0 170:946.0 171:7863.0 172:7214.0 173:18071.0 174:11157.0 175:4765.0 176:1291.0 177:342.0 178:90.0 182:184.0 183:143.0 184:500.0 185:1166.0 186:2949.0 187:3609.0 188:6037.0 189:53945.0 190:9682.0 191:4136.0 192:461.0 196:54.0 197:155.0 198:897.0 199:989.0 200:3080.0 201:2189.0 202:893.0 203:612.0 204:282.0 205:225.0 208:79.0 209:59.0 210:42.0 211:117.0 212:102.0 213:213.0 214:708.0 215:1391.0 216:1525.0 217:273.0 225:100.0 226:153.0 227:339.0 228:1848.0 229:933.0 230:905.0 231:766.0 232:251.0 233:99.0 238:49.0 241:392.0 242:1967.0 243:8930.0 244:3165.0 245:1204.0 246:267.0 254:71.0 257:776.0 258:2709.0 259:66275.0 260:14644.0 261:6018.0 262:832.0 263:174.0 267:50.0 268:69.0 269:170.0 270:302.0 271:885.0 272:204.0 284:246.0 285:1341.0 286:416.0 287:204.0 306:23.0 311:24.0 316:35.0 318:81.0 327:165.0 329:202.0 330:359.0 331:654.0 332:242.0 333:103.0 334:46.0 335:30.0 340:13.0 341:67.0 342:64.0 357:580.0 358:513.0 359:5884.0 360:1945.0 361:819.0 362:214.0 363:58.0 367:19.0 373:163.0 374:3390.0 375:1307.0 376:562.0 377:150.0 378:37.0 381:24.0 406:17.0 408:17.0 417:18.0 418:29.0 441:13.0 458:24.0 464:11.0 475:14.0 487:11.0 adenosine-5-monophosphate 243971 116 34178 85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine 1038688 169 1726 89:44.0 90:17.0 95:28.0 99:134.0 100:1.0 101:125.0 103:17.0 109:23.0 111:98.0 113:1.0 114:17.0 115:10.0 121:48.0 125:109.0 129:374.0 133:166.0 137:3.0 140:48.0 141:68.0 142:69.0 143:116.0 147:698.0 151:31.0 153:46.0 156:6.0 157:17.0 158:16.0 162:7.0 164:3.0 165:144.0 169:2803.0 170:341.0 171:190.0 178:12.0 181:16.0 184:73.0 189:15.0 192:650.0 193:195.0 195:98.0 197:2.0 206:112.0 207:185.0 208:286.0 209:86.0 210:40.0 211:347.0 212:12.0 215:24.0 222:15.0 225:66.0 227:15.0 229:16.0 230:892.0 231:110.0 232:55.0 235:7.0 236:357.0 243:333.0 244:132.0 246:14.0 248:4.0 249:14.0 253:31.0 257:7.0 258:346.0 259:77.0 260:7.0 264:39.0 265:12.0 267:2.0 278:20.0 279:34.0 280:80.0 299:403.0 300:107.0 302:14.0 306:21.0 315:1318.0 316:252.0 317:143.0 322:71.0 328:10.0 337:111.0 350:20.0 355:65.0 361:2.0 366:2.0 371:8.0 372:6.0 373:40.0 376:25.0 382:101.0 383:3.0 384:4.0 387:59.0 389:15.0 401:12.0 404:12.0 413:4.0 446:1.0 463:8.0 466:11.0 467:8.0 476:12.0 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N aconitic acid 918039 236 290 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 60961 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N 5-methoxytryptamine 584528 229 17684 85:2648.0 86:266.0 88:435.0 89:1192.0 90:14.0 92:1.0 93:2087.0 94:228.0 95:4159.0 96:3281.0 97:12518.0 98:2803.0 99:2545.0 100:300.0 101:937.0 102:847.0 103:1973.0 104:282.0 105:827.0 107:424.0 108:480.0 109:543.0 110:1689.0 111:2272.0 112:1626.0 113:1605.0 114:241.0 115:2439.0 116:1010.0 117:6100.0 118:741.0 119:2547.0 120:254.0 121:688.0 122:49.0 123:977.0 124:261.0 125:773.0 126:530.0 127:804.0 128:231.0 129:244.0 130:488.0 131:7210.0 132:1142.0 133:29126.0 134:4176.0 135:3304.0 136:238.0 137:296.0 138:183.0 139:1926.0 140:1254.0 141:4653.0 142:621.0 143:1917.0 144:257.0 145:302.0 146:65.0 147:218245.0 148:33507.0 149:33058.0 150:3881.0 151:1695.0 152:151.0 153:137.0 154:439.0 155:2180.0 156:1675.0 157:3297.0 158:476.0 159:909.0 160:62.0 161:431.0 162:13.0 163:377.0 164:54.0 165:41.0 167:84.0 168:255.0 169:4047.0 170:769.0 171:1553.0 172:357.0 173:674.0 174:145.0 175:144.0 177:1204.0 178:185.0 179:5.0 181:52.0 182:692.0 183:2723.0 184:5188.0 185:1979.0 186:532.0 187:157.0 188:53.0 189:387.0 190:155.0 191:681.0 192:106.0 193:165.0 194:35.0 195:536.0 196:150.0 197:214.0 198:85.0 199:611.0 200:267.0 201:702.0 202:245.0 203:150.0 204:521.0 205:272.0 206:109.0 207:1399.0 208:305.0 209:245.0 210:47.0 211:47034.0 212:7309.0 213:4481.0 214:934.0 215:18939.0 216:3786.0 217:1885.0 218:237.0 219:68.0 220:58.0 221:3241.0 222:569.0 223:428.0 224:58.0 225:10.0 226:12.0 227:314.0 228:2840.0 229:59308.0 230:13122.0 231:5571.0 232:709.0 233:93.0 235:1.0 237:42.0 239:11.0 241:152.0 243:541.0 244:215.0 245:1101.0 246:462.0 247:168.0 248:18.0 255:15.0 256:1136.0 257:4510.0 258:1093.0 259:1013.0 260:264.0 261:56.0 262:3.0 263:10.0 271:298.0 272:3399.0 273:1797.0 274:530.0 275:510.0 276:119.0 277:55.0 278:25.0 284:54.0 285:20301.0 286:4369.0 287:3954.0 288:660.0 289:320.0 290:85.0 291:57.0 293:2.0 295:1.0 299:59.0 300:3541.0 301:928.0 302:381.0 303:1590.0 304:503.0 305:282.0 306:44.0 309:8.0 310:21.0 317:77.0 318:107.0 319:57.0 320:27.0 322:27.0 323:26.0 325:21.0 326:19.0 328:7.0 330:50.0 331:270.0 332:106.0 333:102.0 334:10.0 336:21.0 338:16.0 340:3.0 345:27.0 346:2142.0 347:710.0 348:329.0 349:97.0 350:43.0 357:7.0 364:53.0 374:400.0 375:15204.0 376:4555.0 377:2377.0 378:404.0 379:114.0 390:24.0 432:3.0 451:2.0 643757 C00417 GTZCVFVGUGFEME-IWQZZHSRSA-N 3-hydroxybutyric acid 864466 174 284 86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 2-ketoisocaproic acid 278829 191 46 85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 2-hydroxyglutaric acid 310761 89 208 85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-hydroxybutanoic acid 506306 247 2000 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-deoxytetronic acid 259536 131 49389 95:139.0 99:123.0 105:75.0 116:201.0 117:132.0 130:517.0 131:18532.0 132:2151.0 133:1385.0 135:129.0 143:687.0 149:227.0 151:13.0 161:13.0 174:55.0 188:47.0 189:36.0 190:200.0 192:36.0 205:1363.0 206:211.0 207:9.0 217:29.0 233:504.0 234:48.0 235:11.0 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2,5-dihydroxypyrazine NIST 433456 189 1208 85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 2,3-dihydroxybutanoic acid NIST 397526 241 2254 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 1-monostearin 384796 292 31743 87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 1-monopalmitin 959214 203 648 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 24699 D01947 VBICKXHEKHSIBG-UHFFFAOYSA-N 1-monoolein 901749 129 2070 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N METABOLITES_END #END