#METABOLOMICS WORKBENCH zhengfj1994_20210618_194210_mwtab.txt DATATRACK_ID:2702 STUDY_ID:ST001874 ANALYSIS_ID:AN003036 PROJECT_ID:000000
VERSION 1
CREATED_ON July 19, 2021, 11:15 pm
#PROJECT
PR:PROJECT_TITLE Metabolomics analysis of multiple samples
PR:PROJECT_SUMMARY Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is the most
PR:PROJECT_SUMMARY popular platform for untargeted metabolomics methods, but annotating LC-HRMS
PR:PROJECT_SUMMARY data is a long-standing bottleneck that we are facing since years ago in
PR:PROJECT_SUMMARY metabolomics research. A wide variety of methods have been established to deal
PR:PROJECT_SUMMARY with the annotation issue. To date, however, there is a scarcity of efficient,
PR:PROJECT_SUMMARY systematic, and easy-to-handle tools that are tailored for metabolomics and
PR:PROJECT_SUMMARY exposome community. Herein, we developed a user-friendly and powerful
PR:PROJECT_SUMMARY stand-alone software, MetEx, to enable implementation of classical peak
PR:PROJECT_SUMMARY detection-based annotation and a brand-new annotation method based on targeted
PR:PROJECT_SUMMARY extraction algorithms. Especially the newly proposed annotation method of
PR:PROJECT_SUMMARY targeted extraction can identify more than 2 times more metabolites than
PR:PROJECT_SUMMARY traditional peak detection-based annotation methods because it reduces the loss
PR:PROJECT_SUMMARY of metabolite signal in the data preprocessing process.
PR:INSTITUTE Dalian Institute of Chemical Physics
PR:LABORATORY Laboratory of High Resolution Separation/Analysis and Metabonomics
PR:LAST_NAME Zheng
PR:FIRST_NAME Fujian
PR:ADDRESS 457 Zhongshan Road Dalian, China 116023, Dalian, Liaoning, 116021, China
PR:EMAIL zhengfj@dicp.ac.cn
PR:PHONE 18698730176
#STUDY
ST:STUDY_TITLE Metabolomics analysis of multiple samples on Agilent 6546-Part 1
ST:STUDY_SUMMARY Metabolomics analysis of multiple samples from human, trying to annotate the
ST:STUDY_SUMMARY metabolites in them. Agilent 6546 LC-QTOF was used for metabolomics detection.
ST:INSTITUTE Dalian Institute Of Chemical Physics
ST:LABORATORY Laboratory of High Resolution Separation/Analysis and Metabonomics
ST:LAST_NAME Zheng
ST:FIRST_NAME Fujian
ST:ADDRESS No. 457 Zhongshan Road, Shahekou District, Dalian, Liaoning Province, China
ST:EMAIL zhengfj@dicp.ac.cn
ST:STUDY_TYPE Metabolomics
ST:PHONE 18698730176
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
#FACTORS
#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 - Blood-15V-1 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-1
SUBJECT_SAMPLE_FACTORS - Blood-15V-2 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-2
SUBJECT_SAMPLE_FACTORS - Blood-15V-3 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-3
SUBJECT_SAMPLE_FACTORS - Blood-15V-4 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-4
SUBJECT_SAMPLE_FACTORS - Blood-15V-5 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-5
SUBJECT_SAMPLE_FACTORS - Blood-15V-6 Source:Blood | MS2 CE:15V batch=1; RAW_FILE_NAME=Blood-15V-6
SUBJECT_SAMPLE_FACTORS - Blood-30V-1 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-1
SUBJECT_SAMPLE_FACTORS - Blood-30V-2 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-2
SUBJECT_SAMPLE_FACTORS - Blood-30V-3 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-3
SUBJECT_SAMPLE_FACTORS - Blood-30V-4 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-4
SUBJECT_SAMPLE_FACTORS - Blood-30V-5 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-5
SUBJECT_SAMPLE_FACTORS - Blood-30V-6 Source:Blood | MS2 CE:30V batch=1; RAW_FILE_NAME=Blood-30V-6
SUBJECT_SAMPLE_FACTORS - Blood-45V-1 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-1
SUBJECT_SAMPLE_FACTORS - Blood-45V-2 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-2
SUBJECT_SAMPLE_FACTORS - Blood-45V-3 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-3
SUBJECT_SAMPLE_FACTORS - Blood-45V-4 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-4
SUBJECT_SAMPLE_FACTORS - Blood-45V-5 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-5
SUBJECT_SAMPLE_FACTORS - Blood-45V-6 Source:Blood | MS2 CE:45V batch=1; RAW_FILE_NAME=Blood-45V-6
SUBJECT_SAMPLE_FACTORS - HepG2-15V-1 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-1
SUBJECT_SAMPLE_FACTORS - HepG2-15V-2 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-2
SUBJECT_SAMPLE_FACTORS - HepG2-15V-3 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-3
SUBJECT_SAMPLE_FACTORS - HepG2-15V-4 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-4
SUBJECT_SAMPLE_FACTORS - HepG2-15V-5 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-5
SUBJECT_SAMPLE_FACTORS - HepG2-15V-6 Source:HepG2 cells | MS2 CE:15V batch=1; RAW_FILE_NAME=HepG2-15V-6
SUBJECT_SAMPLE_FACTORS - HepG2-30V-1 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-1
SUBJECT_SAMPLE_FACTORS - HepG2-30V-2 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-2
SUBJECT_SAMPLE_FACTORS - HepG2-30V-3 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-3
SUBJECT_SAMPLE_FACTORS - HepG2-30V-4 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-4
SUBJECT_SAMPLE_FACTORS - HepG2-30V-5 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-5
SUBJECT_SAMPLE_FACTORS - HepG2-30V-6 Source:HepG2 cells | MS2 CE:30V batch=1; RAW_FILE_NAME=HepG2-30V-6
SUBJECT_SAMPLE_FACTORS - HepG2-45V-1 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-1
SUBJECT_SAMPLE_FACTORS - HepG2-45V-2 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-2
SUBJECT_SAMPLE_FACTORS - HepG2-45V-3 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-3
SUBJECT_SAMPLE_FACTORS - HepG2-45V-4 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-4
SUBJECT_SAMPLE_FACTORS - HepG2-45V-5 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-5
SUBJECT_SAMPLE_FACTORS - HepG2-45V-6 Source:HepG2 cells | MS2 CE:45V batch=1; RAW_FILE_NAME=HepG2-45V-6
SUBJECT_SAMPLE_FACTORS - Urine-15V-1 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-1
SUBJECT_SAMPLE_FACTORS - Urine-15V-2 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-2
SUBJECT_SAMPLE_FACTORS - Urine-15V-3 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-3
SUBJECT_SAMPLE_FACTORS - Urine-15V-4 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-4
SUBJECT_SAMPLE_FACTORS - Urine-15V-5 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-5
SUBJECT_SAMPLE_FACTORS - Urine-15V-6 Source:Urine | MS2 CE:15V batch=1; RAW_FILE_NAME=Urine-15V-6
SUBJECT_SAMPLE_FACTORS - Urine-30V-1 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-1
SUBJECT_SAMPLE_FACTORS - Urine-30V-2 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-2
SUBJECT_SAMPLE_FACTORS - Urine-30V-3 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-3
SUBJECT_SAMPLE_FACTORS - Urine-30V-4 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-4
SUBJECT_SAMPLE_FACTORS - Urine-30V-5 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-5
SUBJECT_SAMPLE_FACTORS - Urine-30V-6 Source:Urine | MS2 CE:30V batch=1; RAW_FILE_NAME=Urine-30V-6
SUBJECT_SAMPLE_FACTORS - Urine-45V-1 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-1
SUBJECT_SAMPLE_FACTORS - Urine-45V-2 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-2
SUBJECT_SAMPLE_FACTORS - Urine-45V-3 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-3
SUBJECT_SAMPLE_FACTORS - Urine-45V-4 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-4
SUBJECT_SAMPLE_FACTORS - Urine-45V-5 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-5
SUBJECT_SAMPLE_FACTORS - Urine-45V-6 Source:Urine | MS2 CE:45V batch=1; RAW_FILE_NAME=Urine-45V-6
#COLLECTION
CO:COLLECTION_SUMMARY NIST SRM 1950 was purchased from NIST, and HepG2 cells were purchased from the
CO:COLLECTION_SUMMARY Chinese Tissue Culture Collections (CTCC, Shanghai, China). Urine was collected
CO:COLLECTION_SUMMARY from volunteers.
CO:SAMPLE_TYPE Blood (plasma), Urine, HepG2 cells
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasma (NIST SRM 1950): A 240 μL volume of Mix-IS-ACN was added to 60 μL of
SP:SAMPLEPREP_SUMMARY NIST SRM 1950 for protein precipitation. Then, the sample was vortexed for 60 s
SP:SAMPLEPREP_SUMMARY and centrifuged for 10 min at 15,000 g and 4 °C. Then, 250 μL of supernatant
SP:SAMPLEPREP_SUMMARY was transferred to a new centrifuge tube for lyophilization. The residue was
SP:SAMPLEPREP_SUMMARY reconstituted with 60 μL of 90% H2O/CH3OH (v/v). Urine: A 60 μL sample of
SP:SAMPLEPREP_SUMMARY urine was centrifuged for 10 min at 15,000 g and 4 °C, and the supernatant was
SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube. Then, 30 μL Mix-IS-MeOH was added to the
SP:SAMPLEPREP_SUMMARY same centrifuge tube, and the mixture was thoroughly combined on a vortex mixer
SP:SAMPLEPREP_SUMMARY for 60 s. HepG2: HepG2 cells were purchased from the Chinese Tissue Culture
SP:SAMPLEPREP_SUMMARY Collections (CTCC, Shanghai, China) and cultured in Dulbecco’s modified
SP:SAMPLEPREP_SUMMARY Eagle’s medium (DMEM, Gibco) supplemented with 10% fetal bovine serum (FBS,
SP:SAMPLEPREP_SUMMARY Gibco), 100 IU/ml penicillin and 100 µg/ml streptomycin (Gibco). These cells
SP:SAMPLEPREP_SUMMARY were cultured at 37 °C in a humidified 5% CO2 atmosphere and treated within 24
SP:SAMPLEPREP_SUMMARY hours after the confluence of cells reached 80%. The culture media of the cells
SP:SAMPLEPREP_SUMMARY was removed, and the cells were washed three times in phosphate-buffered saline
SP:SAMPLEPREP_SUMMARY (PBS). Then, the cells were quickly frozen in liquid nitrogen and stored at -80
SP:SAMPLEPREP_SUMMARY °C before extraction. Then, 1 mL 80% CH3OH/H2O (v/v) was added to the cells,
SP:SAMPLEPREP_SUMMARY and the cells were scraped with extraction solvent. Both the extract and
SP:SAMPLEPREP_SUMMARY cell/debris suspension were transferred to a clean tube and thoroughly mixed on
SP:SAMPLEPREP_SUMMARY a vortex mixer for 120 s. Ultrasonication at 30 Hz for 2 × 10 s was performed.
SP:SAMPLEPREP_SUMMARY After being allowed to settle for 10 min, the cell extraction solution was
SP:SAMPLEPREP_SUMMARY centrifuged for 15 min at 15,000 g and 4 °C. Then, 800 μL of supernatant was
SP:SAMPLEPREP_SUMMARY transferred to a new centrifuge tube for lyophilization. The residue was
SP:SAMPLEPREP_SUMMARY reconstituted with 40 μL of Mix-IS-MeOH.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Agilent 1290 Infinity
CH:COLUMN_NAME Waters Acquity BEH C8 (100 x 2.1mm, 1.7um)
CH:FLOW_RATE 0.35 mL/min
CH:COLUMN_TEMPERATURE 50
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Agilent 6456 Q-TOF
MS:INSTRUMENT_TYPE QTOF
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS the capillary voltage was 3.5 kV, the sheath gas temperature and gas temperature
MS:MS_COMMENTS were 350 and 325 °C, respectively. Sheath gas flow and gas flow were 11 and 7
MS:MS_COMMENTS L/min, respectively. Nebulizer was set as 35 psi. The data was processed by
MS:MS_COMMENTS XCMS, MS-DIAL, MZmine 2 and MetEx.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS peak area
MS_METABOLITE_DATA_START
Samples Blood-15V-1 Blood-15V-2 Blood-15V-3 Blood-15V-4 Blood-15V-5 Blood-15V-6 Blood-30V-1 Blood-30V-2 Blood-30V-3 Blood-30V-4 Blood-30V-5 Blood-30V-6 Blood-45V-1 Blood-45V-2 Blood-45V-3 Blood-45V-4 Blood-45V-5 Blood-45V-6 HepG2-15V-1 HepG2-15V-2 HepG2-15V-3 HepG2-15V-4 HepG2-15V-5 HepG2-15V-6 HepG2-30V-1 HepG2-30V-2 HepG2-30V-3 HepG2-30V-4 HepG2-30V-5 HepG2-30V-6 HepG2-45V-1 HepG2-45V-2 HepG2-45V-3 HepG2-45V-4 HepG2-45V-5 HepG2-45V-6 Urine-15V-1 Urine-15V-2 Urine-15V-3 Urine-15V-4 Urine-15V-5 Urine-15V-6 Urine-30V-1 Urine-30V-2 Urine-30V-3 Urine-30V-4 Urine-30V-5 Urine-30V-6 Urine-45V-1 Urine-45V-2 Urine-45V-3 Urine-45V-4 Urine-45V-5 Urine-45V-6
Factors Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:15V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:30V Source:Blood | MS2 CE:45V Source:Blood | MS2 CE:45V Source:Blood | MS2 CE:45V Source:Blood | MS2 CE:45V Source:Blood | MS2 CE:45V Source:Blood | MS2 CE:45V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:15V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:30V Source:HepG2 cells | MS2 CE:45V Source:HepG2 cells | MS2 CE:45V Source:HepG2 cells | MS2 CE:45V Source:HepG2 cells | MS2 CE:45V Source:HepG2 cells | MS2 CE:45V Source:HepG2 cells | MS2 CE:45V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:15V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:30V Source:Urine | MS2 CE:45V Source:Urine | MS2 CE:45V Source:Urine | MS2 CE:45V Source:Urine | MS2 CE:45V Source:Urine | MS2 CE:45V Source:Urine | MS2 CE:45V
TRIMETHYLAMINE 22568 27929 24381 22591 27409 27007 29292 30402 32529 30161 31524 30926 34829 35563 31573 34246 34399 33014 1692 12 2097 1322 928 588 971 2215 2228 182 636 447 338 820 1751 2451 1660 354 2771 28387 26072 24386 30847 23277 26961 27960 24643 29160 28810 26673 29395 27720 26229 29096 26260 23791
ACRYLAMIDE 0 174 576 0 0 311 0 507 250 0 873 400 626 0 0 0 452 207 14027 13120 13220 3775 14143 3511 11113 10684 9785 12246 15045 11233 13955 5049 2617 0 0 0 1706 911 381 1475 104 173 343 2143 360 2468 1393 1610 3113 2200 997 0 3330 2808
BUTANAL 6892 6692 9229 8049 10011 8257 9730 8679 9746 8785 8962 9705 10406 10235 11748 11895 11722 11419 229 14 463 85 38 146 1878 331 385 2817 240 286 3266 241 190 0 8 0 2170 3165 370 154 133 288 1509 2868 16 155 2422 380 370 140 313 268 4325 308
TRIMETHYLAMINE N-OXIDE 12693 17184 15316 16689 14818 15090 17366 15548 15938 19549 14930 15486 13493 14274 14177 16081 13943 14687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173210 178231 170292 164238 179238 171431 167117 177682 174205 180574 178289 182209 165851 153452 168187 163388 169077 160693
2-Aminoethanethiol 356 9 304 0 353 570 0 0 0 192 574 0 925 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1865 43440 38802 39600 40029 39710 38934 46225 44344 46077 45956 41165 42816 43200 45750 43489 42972 44831
Dimethyl sulfoxide 10363 9138 8504 10656 7651 9117 9872 6890 8188 6198 6738 6075 10077 9373 9044 9850 6745 7816 2771 3897 3368 3946 2326 3271 3461 3726 5180 2718 3532 3651 3595 3616 4838 102 8 174 58823 52773 53134 63211 59175 58506 57175 57657 57379 61865 59666 53411 62754 64491 59811 52470 58688 58364
Dimethyl??sulfoxide 33176 32820 33766 29689 28840 35331 34633 35589 33435 33542 32408 34686 37140 37998 36823 32540 35521 38499 7555 7287 7929 6404 8080 8589 9507 7208 6539 8604 8458 8215 8543 8072 6795 702 160 306 6328 5170 4883 7970 5013 6367 5387 5573 5877 6557 7040 5272 5452 5884 6328 8043 6708 5081
Pyridine 9293 10185 7751 11639 7117 13751 12255 11360 11416 7615 13922 11895 12947 11279 8544 11502 11532 10459 1189 1464 1344 1048 2020 3497 2451 1561 3419 1653 1312 1476 1099 1212 1722 7563 11054 12364 2961 1675 2254 3183 6229 5314 3356 3967 4623 5383 3627 4035 3126 2058 2497 416 5297 3687
CROTONIC ACID 5449 6300 6010 6108 6859 6692 7016 5594 8881 4398 7031 7524 6679 6867 7140 8194 7132 7189 942 761 1221 7970 735 7724 7524 8359 8027 9425 8674 9623 11763 10395 10614 0 0 0 5578 7037 15005 7463 4500 14999 7806 14863 13862 18989 7662 18465 10105 18781 10896 6765 7117 9117
2-Pyrrolidinone; AIF; CE30; MS2Dec 33357 31291 41195 38449 42783 39902 39067 43514 40875 32290 39450 37880 43038 38764 38533 32105 39936 37718 6919 5124 8823 7162 6978 7691 6888 6774 6756 3397 6208 4825 5968 5434 3913 820 2773 2267 595814 562347 574416 578397 540356 545872 551187 556128 573654 553972 559089 539534 569187 566057 569221 555882 594460 576906
2-Pyrrolidinone; AIF; CE10; CorrDec 14298 12660 5499 3095 8686 14339 4492 21653 15299 13738 14999 12621 11792 15816 14785 12946 11453 11279 324 64 2341 1216 1406 978 1611 1413 2182 4194 1923 3144 3161 439 683 1426 79 1540 102084 12338 12249 10925 8471 10549 13098 12381 8007 12271 13744 13464 12594 10707 13044 13894 14802 12736
2-Methylpyrrolidine 35325 16486 36389 17429 37079 38526 16852 33501 29790 37122 15979 32579 35582 30306 37396 30380 18214 36761 19318 14027 28260 33072 107475 23630 24865 101897 21416 99674 14721 75998 91555 75443 5632 5498 8022 4079 573411 532764 530561 522605 535346 501023 526780 545292 514614 553804 549464 541162 523088 502642 521383 479990 545733 550981
Putrescine 304 798 1821 647 847 281 1543 1232 616 1370 199 1924 575 832 581 1106 1924 231 13305 12174 11563 14122 15899 12733 16271 14622 15757 16574 15678 14259 19689 18592 16813 1362 3406 3056 13636 14411 11280 11579 13364 13416 14550 11962 12802 10574 12715 12697 13842 12340 14263 10001 11859 12229
Sarcosine; AIF; CE10; MS2Dec 24808 26076 12025 23093 21245 11207 3422 16476 19257 38627 18765 14580 20462 8232 22088 16950 18572 26568 58824 58530 61320 56338 57493 57904 60757 57861 53930 55338 51030 48824 52592 51725 54249 384 978 8 22483 12553 15203 16054 14066 3537 17106 10819 15093 12355 21163 10304 19316 9183 15968 15702 13819 23908
Lactamide 5089 26076 12025 4542 21245 9577 13904 16476 19257 4997 18765 14580 20462 19486 3024 16950 4173 7080 12986 11992 12009 12359 11719 11769 11832 11416 12045 11449 12512 9483 10708 9833 54249 942 288 284 6303 11425 15203 16084 5662 16298 4057 12656 15082 12347 21170 10223 14391 15900 16845 15702 8261 23991
Aniline; AIF; CE30; CorrDec 16859 8575 14442 15775 17156 17416 18122 3271 17455 17038 22073 21379 15006 21760 18882 22465 18544 17516 10787 6220 5197 11652 8771 11728 8027 11740 12267 7198 12912 10456 8380 6116 4149 980 339 622 23983 22070 5576 20119 25111 20054 21492 21081 20846 25203 25094 19512 6109 21287 21796 22370 22814 22670
Ortophosphate 32 3060 325 0 188 129 508 666 183 1574 11 177 853 104 147 188 524 507 151549 157378 146849 142533 134448 155018 166998 153839 153023 151490 179572 172146 169400 180566 199840 9245 57560 7538 198 419 501 181 33 13 133 496 245 341 168 180 328 2459 220 709 59 436
2-Piperidone 23858 13705 18850 20332 12609 10815 12855 33002 3256 15266 26134 25474 17737 15477 35502 22810 22285 14534 1239 755 2736 897 1769 1892 1112 1532 3175 964 265 1138 1228 436 1246 853 2764 1496 78197 78765 77045 74971 82844 76949 76830 76662 79646 78641 71897 72140 82289 66613 67121 76041 76556 76955
Cyclohexylamine; AIF; CE10; CorrDec 15656 14696 15850 15813 18898 19325 17032 17780 15399 17744 19749 13718 14691 16117 15889 16364 13233 14976 556 2362 1313 306 713 2059 455 449 2752 2663 314 3146 3435 582 1900 866 641 9 2556 16663 18106 15613 16276 16308 17619 16996 18355 17925 18817 20207 15618 17522 19899 14885 17194 17067
5-VALEROLACTONE 1825 2196 2714 1790 2070 2839 1772 2397 3063 3187 356 2069 2292 1803 1295 2593 367 1857 89 468 1267 202 1499 295 7 1255 0 87 175 130 810 213 119 0 0 0 1059 1128 1076 964 324 1186 417 587 1059 1354 1026 723 1731 961 1251 1431 1356 309
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 7945 7343 7863 6822 5314 5170 8530 4563 6548 6681 7494 8916 4390 5803 6284 8478 5033 7812 24588 27490 33877 25759 27792 29422 28451 29430 25175 29919 26757 28384 29323 29757 27848 543 249 181 6203 3685 1872 1633 5621 4345 1093 4015 5231 3426 4606 6636 4004 2794 3472 5418 5122 5209
2-Hydroxyisobutyric acid 311 0 57 0 209 24 283 590 35 374 553 188 205 0 122 61 161 132 0 0 26 0 8 0 299 61 0 513 6 0 7 70 0 0 0 0 10263 1607 4092 4656 5215 1421 5278 7162 1728 1422 2666 1988 4610 3244 1559 2665 6097 1091
Choline 2324 1916 3017 2196 2754 2757 2314 2000 3500 3016 2979 2345 3071 2423 2799 2653 2664 2155 35463 28835 29788 30189 26644 10442 29505 25876 23436 24920 24200 16104 36338 35328 30672 1099 800 1700 4502 2532 12247 2895 4066 1079 8416 3720 2039 1604 3031 1654 779 4777 461 989 3670 2004
3-Aminophenol; LC-tDDA; CE10 72805 64599 75447 77140 77246 91009 91908 95787 91282 92353 94936 101319 101391 95177 98986 109351 104183 114320 11 1613 187 749 1112 293 76 0 264 445 9 477 973 540 109 1412 469 1858 7963 10546 5470 5984 5860 906 6449 5306 6123 4492 5824 5843 5317 1223 7972 6251 7200 1058
Cytosine 4041 4114 4782 4899 3198 2563 6515 4035 3743 5131 3782 4895 3526 3905 3213 4452 4241 5823 1332 158 898 1057 1016 1526 969 1203 968 1003 575 859 1519 1020 1816 195 0 0 35356 39499 36527 35714 40949 41791 40055 35546 38958 38974 42563 36917 36932 46824 32376 35532 36542 40746
URACIL 143 553 311 450 219 363 58 802 71 542 14 544 714 37 2155 20 651 745 0 0 0 0 431 0 743 0 0 217 619 274 0 0 0 365 0 0 194 53 0 342 35 82 305 988 164 213 7 18 184 0 46 183 72 8
CREATININE 325693 302270 300596 152173 36883 285450 150000 167110 133183 206275 156166 109604 179293 123365 53453 55652 104335 146977 1201 1252 3884 2118 7791 5814 2248 3595 2156 2642 1957 1075 2423 3803 1054 5919 1692 4442 40898 121354 72184 36988 102580 250753 117241 42890 210565 120710 176094 49462 45769 173954 184645 158751 306869 206842
GAMMA-CAPROLACTONE 23868 22120 22289 21111 26832 21050 18642 16653 20697 19437 21149 22530 16869 21567 15481 15645 20897 20195 31416 31122 34649 34256 32199 29664 32127 33863 34582 33994 31614 31590 31644 32096 25591 224 582 0 19775 32756 37314 41725 12493 12961 46781 8449 13175 9346 39109 47387 45447 8367 33178 8310 12809 37152
Prolinamide 2040 2235 1599 1493 2185 1313 2718 2022 1765 1432 2823 2342 2301 2983 2158 1729 1750 1407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703 337 756 392 385 610 1020 33 387 880 104 443 108 489 0 1567 29 200
PROLINE 7911 6704 6372 8516 8206 5388 5357 7877 5644 7930 10828 10603 8214 9780 8055 8923 7988 6155 441 938 354 376 395 106 561 0 445 1014 332 0 461 950 611 663 334 719 601 1118 668 1127 303 530 1353 885 1753 266 628 577 1879 1535 1172 1003 2142 446
Butylisopropylamine 0 0 0 33 153 0 564 0 0 0 9 8 403 0 10 0 0 0 10553 9511 48786 35697 35585 38685 35037 52952 74386 10619 25902 32808 10222 55893 65600 12991 65973 103579 250 634 267 0 0 587 575 434 0 298 0 0 34 0 0 0 0 0
Betaine 438287 461601 82483 312906 261249 133223 472847 289607 325827 282777 436522 446923 298248 440293 200929 409907 96273 150473 208895 191228 191145 294306 202226 400773 308197 314138 467899 366535 240971 262416 250983 395368 352760 256623 168368 54198 27093 25806 26345 26283 25481 25457 26524 27290 27032 25042 174632 26443 25478 24121 27311 25683 25863 23736
Betaine; CE30 108297 96805 99327 101104 121591 96016 280936 102077 99610 97481 99476 91973 96498 96925 95726 94191 93307 99351 94516 299025 97414 138185 95463 239521 104182 251895 103372 107944 294081 234638 173645 197823 352039 205709 366837 48783 187400 205928 209856 175246 272534 154797 43298 108802 251384 43015 43537 132565 249018 268175 65306 245401 194655 106377
Valine 116758 712404 85683 282471 286421 94691 465376 677474 252506 320208 105096 314505 103679 769994 105597 391222 161437 106700 151747 159412 211682 174512 188752 166880 159831 241086 195928 198822 214872 115136 201707 206229 185229 184998 50517 188518 421856 85429 81993 108833 87643 105576 104682 104561 103126 112332 100866 128467 90267 104763 108203 103699 126735 107879
5-Aminovaleric acid 1396963 1363369 1373597 1371689 1382882 1374588 1357449 1393493 1389893 1399850 1383468 1376637 1378038 1356247 1380088 1360685 1378114 1361124 213665 202732 189643 203254 202226 186767 237535 217445 204638 216967 220560 241939 264764 227091 254930 189135 197233 207006 87455 86163 79256 86211 94990 84018 85287 92981 83344 87221 83053 86453 82579 92839 91746 91218 88122 88407
2-Hydroxybenzonitrile 170 0 0 202 0 487 238 100 0 240 230 362 30 28 0 198 7 241 0 0 0 0 0 0 0 6 0 0 0 206 0 0 15 0 0 0 465 498 0 686 0 0 0 0 174 0 0 0 645 9 477 1192 276 416
Homoserine 11532 4799 5829 1794 11603 14842 2045 2032 13577 1499 7387 3278 5852 3090 1668 8540 9309 9444 8796 5688 5960 5906 1773 7742 7289 6082 6400 7596 3320 9987 1648 8015 10150 290 399 7 90926 77702 82858 75499 92118 73315 81096 83351 78881 87784 79784 79669 76286 88530 78367 79149 90406 81717
Indoline 325 1721 774 1155 1036 409 1296 475 2686 654 3302 2236 639 2484 332 2149 4905 3540 859 269 102 14 1244 1186 832 495 583 2189 1010 692 582 240 20 101 329 8 988 779 91 452 51 479 767 913 174 2024 791 232 2051 1229 2160 2092 0 1180
PHENYLETHANOLAMINE 2707468 2765682 2742210 2772376 2741570 2755852 2820154 2775410 2814642 2853491 2811554 2827434 2800680 2829445 2862847 2824682 2852969 2847774 8332080 8528742 8491411 8583485 8682244 8720302 8711334 8954321 8954887 8869785 8937128 8838263 8859168 8963789 7526239 1097 255 379 1697941 1700366 1681252 1696920 1691379 1689464 1714573 1707480 1728772 1718271 1724066 1736661 1760551 1729654 1747398 1721660 1740341 1776526
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N 735632 1004622 1531162 1557015 1201815 1435901 916523 260053 259563 1513496 539272 813396 1550644 958903 1362538 967938 270723 1237958 51588 209821 426650 52058 446627 190850 379879 397619 243847 156653 287765 212214 397428 186648 273377 254494 218087 463899 173172 536255 634510 977872 820195 546604 624924 695517 350060 179388 723567 614807 347678 595032 718685 1076144 788972 913082
PURINE 514246 490212 1044037 1700568 942791 1639296 1733136 538668 696632 390932 1080711 1103453 1282217 1374711 548416 2113503 977037 1113797 53472 166875 55162 469144 55289 480025 53781 243963 424639 193142 501073 55310 386816 217244 521417 258251 163012 91325 441445 1783627 172182 1101244 864064 862940 261224 762092 339685 576886 433275 164848 423854 797932 249165 1055225 170227 1137072
Cysteine 0 203 0 0 0 6 181 0 239 6 424 8 0 0 214 189 266 0 6 473 428 0 9 271 654 206 6 65 240 525 900 54 6 0 0 0 3453 2436 1287 3664 843 583 5764 600 2073 532 5721 6853 5144 1684 5343 6888 6520 956
Phenylethylamine 33431 40820 48529 31516 35665 41904 36959 34955 35179 38175 40101 45261 40019 37605 38072 35433 39867 30815 867 1055 1550 2009 1752 1626 372 687 1430 385 1582 4032 507 2577 1488 1747 441 2097 5337 7255 18952 19939 13338 20176 5972 17615 20633 29325 3439 27534 24836 2103 5713 13297 21962 10847
2-Acetylpyrazine 478 122 122 1299 1904 593 1627 829 334 750 1162 915 738 4602 1097 3821 933 1067 6 118 35 240 111 383 751 236 221 241 314 127 286 54 124 6668 5365 3052 370 933 409 111 278 111 205 90 182 607 178 731 483 239 584 151 377 2145
NICOTINAMIDE 38048 38551 35795 40123 41382 46099 41446 46050 40292 44145 41968 43129 42477 41295 46112 41227 40597 45011 91934 86297 83091 86846 94247 93169 91779 92825 95214 95581 94641 90767 99042 95716 104737 6086 775 3050 22758 25343 21739 27205 20664 19781 33239 16705 21773 22681 20298 22368 24051 25392 25585 19750 23270 22480
Picolinic acid 0 694 298 9 870 281 684 68 159 837 1714 354 1071 899 233 17 474 992 429 0 271 0 201 0 0 549 0 0 409 52 248 0 0 0 0 0 2297 43580 44483 42194 43941 40246 43108 49615 43087 40323 40026 44893 45088 49973 44941 49428 43361 45464
NICOTINATE 4876 5534 5272 5429 4001 4284 6283 6350 3886 3136 6125 5074 6178 4874 3965 5944 6733 6494 5033 5238 4399 3638 3928 3891 4872 3784 4877 3568 3133 3926 3162 5031 5440 0 0 0 4076 1585 2897 5601 2976 5466 7451 2287 5287 1976 5061 4745 7587 2244 4206 3588 5113 4288
Nicotinic acid 31 469 7 1037 636 872 34 292 6 215 178 536 857 1195 1336 2043 1164 29 135 0 218 64 20 197 423 203 837 1186 0 811 896 325 131 484 0 0 4085 8182 1728 626 847 1356 3238 2680 3707 3335 904 3483 844 4587 5624 4911 1302 2521
Taurine; AIF; CE10; CorrDec 751 192 397 84 1060 706 935 542 308 927 813 1251 168 1383 0 10 1842 628 7 0 0 0 6 0 0 267 474 0 0 0 9 0 9 0 0 0 7310 8388 5355 8048 8093 6496 9976 7908 9310 7911 9098 10658 13089 8690 8666 10590 4101 8256
Maltol 446 412 926 485 962 572 2167 999 1186 1258 761 1770 1315 2934 3072 2204 4706 4810 456039 521205 520296 490902 498314 516420 491337 496658 541666 498756 545093 531248 509189 546307 44306 9 0 194 7451 29585 27971 23992 26040 25372 26487 30141 30709 33914 28149 29582 26106 26872 27305 30546 28923 26562
4-Hydroxy-6-methyl-2-pyrone 205 2122 722 184 1955 1319 633 1499 941 2757 334 595 2204 274 2246 1986 794 141 2503 2088 724 1608 1299 222 1357 1413 2586 751 434 1713 1731 749 139 272 0 0 408356 43163 45451 43060 41907 32648 46627 41254 47056 47266 472096 40296 45981 38477 44965 64187 43767 49848
3-HYDROXY-2-METHYL-4-PYRONE 1343 5318 4486 3340 3444 2033 466 3209 2605 670 1157 821 1419 1253 3468 5708 4758 613 30010 27957 35576 33587 30106 35149 28901 34361 32639 31910 37636 29875 30080 31164 121 0 0 0 3070 2705 5597 2244 2471 5496 6473 5671 6887 3283 8387 5279 7638 7592 2942 4897 5898 4503
Thymine 2573 1546 1688 1860 1855 422 1721 1782 640 955 743 3791 2267 687 2497 2390 1612 1921 48612 47008 47318 66219 65907 43705 49097 45671 42553 38232 59926 45341 41266 68816 491848 0 0 0 15205 16996 10685 12552 19091 1068 15764 7212 14846 4535 17477 12361 13182 13869 8065 14083 12148 12036
PYROGLUTAMIC ACID 1617 1053 1724 679 1742 1105 1948 1538 2474 1514 855 1408 1226 2285 916 2718 574 985 766 2776 2985 1985 2625 3605 2485 5344 2279 1094 2214 6000 4517 6187 712 3611 1435 2632 60981 630684 610596 622787 622131 606375 634790 625316 611198 648561 621745 636311 629133 636480 625916 657963 652112 648164
5-OXO-L-PROLINE 176 1053 1724 679 212 1105 328 1538 185 1514 855 1408 1226 197 916 2718 40 985 766 2776 3518 1985 1805 3605 1238 5344 2279 4514 2214 594 2444 3625 3505 361 248 2632 627216 72946 75142 53654 57644 78906 69764 52105 66029 70920 621745 62817 73238 57175 75873 92400 64905 61075
5-OXO-D-PROLINE 1181 325 689 201 810 144 612 12 1998 388 0 652 627 1237 442 561 1023 868 782 408 113 53 448 726 1315 2483 4317 4044 680 436 3681 1815 3032 1778 586 2081 200625 197897 193259 194682 200789 196372 207827 200213 184810 199377 193995 192994 196956 191164 197791 206645 196034 206941
PYROGLUTAMATE 9062 7683 8040 11317 11689 12392 10428 10213 11033 12481 12233 10964 10583 15791 13613 14797 11350 12351 8698 2887 8748 4408 3066 2682 7484 3518 11067 4990 12039 3140 3307 3584 18862 301 871 1283 3477318 3312070 3280810 3211783 3286861 3260920 3313599 3267928 3271445 3252301 3265098 3297983 3281042 3255749 3270421 3246348 3232886 3285269
Indole-3-carbinol 149966 164978 168447 183523 189292 197758 210186 203228 211912 210327 210815 221051 221058 229611 227105 233413 227100 226096 1460 2167 2498 2196 1579 1316 1411 1697 3018 3591 1901 2141 2941 3074 3282 364 540 1175 15073 15674 16894 14677 15692 15458 15859 17703 19942 15445 16817 14902 16847 13993 15550 14922 15283 13914
Quinoline; LC-tDDA; CE30 2503 1705 1974 582 1667 1732 1575 1788 765 2787 630 1377 2539 2648 2699 2977 1540 971 289 0 1034 692 290 485 953 982 949 1212 816 673 719 673 435 35 259 731 19526 4100 1988 2261 1928 1041 2262 1513 3689 2261 3985 2038 2098 2400 1832 3120 2325 3598
Pipecolic acid 8121 9613 7854 9607 7255 7299 6811 9014 7502 7180 10326 9059 11564 7800 9095 7585 9028 8431 2586 3149 5476 3588 2876 4198 3538 4130 3709 3755 2439 2713 3714 3970 3419 154 298 0 13162 12877 12838 12901 10983 14019 16449 16560 13314 10794 16506 14175 14696 12182 14040 12006 14357 11047
L-Pipecolic acid 249299 235727 222792 243942 234607 233693 235469 241839 237005 224154 252843 246626 251398 251815 246343 231165 226143 246194 8004 2895 26874 7411 6495 8784 6940 7008 6977 7158 31815 7471 33622 7194 30502 715 50 47 22107 18211 17747 12924 21531 16108 17906 21178 30333 26652 13620 19072 18469 20216 22993 18524 20625 23390
N-ACETYLPUTRESCINE 0 1582 795 3314 1210 2776 2689 1376 1894 2728 763 675 1312 1573 600 1153 3637 388 0 0 0 0 0 202 0 0 0 0 0 0 0 0 192 0 0 0 8792 12230 9281 12353 9619 12205 8152 10885 10681 9713 9436 10522 9476 10427 13582 11100 10304 9951
3-HYDROXYINDOLE 0 1001 0 783 891 623 393 6 0 18 0 0 0 786 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107512 69402 63023 67602 60018 69074 66588 66936 71379 73720 65289 72350 70851 72149 67076 76982 66298 75044
CREATINE 98294 76987 79263 77299 105972 80083 100774 75188 101302 83743 90128 101771 85382 88902 110295 90802 78576 84452 539702 487598 503417 504129 489477 522737 544291 523340 530139 486236 511332 506204 573302 537530 432563 1694 622 191 24590 25687 25971 30634 30906 21063 22983 22902 23430 26694 20961 25773 21691 24770 23891 17674 22407 30734
Leucine 1153 11135 2727 1771 15024 10728 3259 8842 7652 5562 4418 10562 2580 6827 17048 1348 5515 13046 14175 15402 22173 17577 16192 15093 21395 23379 21048 18480 21770 21735 19588 22278 18181 3758 1117 3911 31838 34876 38787 36407 34185 34685 34971 37091 35631 34409 36889 32690 36917 38017 36310 43209 36478 37611
Isoleucine 54507 45805 56091 53916 56541 48253 49676 51352 55609 53321 56707 49968 48242 48027 56095 44663 59554 51773 15295 18209 18209 19064 18901 22157 24426 25419 24090 23603 27933 27937 27195 21484 19769 3339 942 4737 26087 121418 119182 130199 119556 115290 122928 122461 118950 121519 122483 124722 120376 113517 127155 121470 128772 121937
DL-Norleucine 7038 7337 5081 8299 4917 9066 7912 4212 4725 9597 4473 4555 6991 8072 3846 5881 5524 6142 73795 69763 82171 80246 71665 68647 85151 79298 70959 73878 71686 64523 80994 67995 5478 2005 2915 795 64078 60602 63066 59985 61730 72474 61597 66948 63973 59310 61039 63181 61202 61625 62362 65842 61172 57093
L-Isoleucine 55682 50823 20611 27132 21194 36473 39673 33793 54773 31358 18240 36752 37017 44998 43929 70095 28429 41063 21644 21003 42470 47599 45927 24826 47118 31073 24869 51559 63150 40694 49545 55478 31086 3609 5153 4904 3612 11661 20631 3592 25927 11738 19024 33683 18482 10218 19550 3581 22792 5948 4990 10350 3289 6943
Alanine betaine 7985 11280 11156 8706 11667 9482 10336 17860 18503 7486 20653 10173 12459 12873 16104 9446 10508 11250 1855 1359 1463 1492 1007 1412 2159 1677 1613 1083 2050 1787 1092 1288 6965 17519 18243 12972 65385 69930 61019 73764 63698 61947 67109 71295 61689 66022 70326 70719 69777 70475 67039 63236 70924 65561
L-Ornithine 10753 10194 11506 10140 11385 12177 13785 11025 10576 12574 11545 10663 12334 12347 12018 11143 9486 11999 0 0 0 243 294 0 270 0 217 248 0 0 259 195 314 0 392 0 2023 1879 1406 926 722 871 1685 2500 2302 2237 1385 2369 1683 602 1882 1460 2437 2173
Aspartate 231 430 505 618 1417 1702 0 130 1049 848 354 208 1409 10 1030 485 217 824 38092 37729 38104 42094 38093 41145 43424 43933 49344 40276 45288 49141 47579 44022 61375 166 234 84 906 940 506 1401 987 580 759 1496 644 984 2069 216 627 809 1223 2382 1168 30
2-Oxindole; LC-tDDA; CE20 34711 30452 41792 37475 33919 37722 37734 40777 38823 41525 41491 34187 43711 38180 38287 40421 40726 48907 0 6 0 203 0 8 0 0 0 0 0 493 0 0 0 239 0 0 156411 65287 65363 83010 85178 72767 71845 82718 67026 70086 110916 94156 71056 88597 73049 86447 104607 115440
2-Oxindole; LC-tDDA; CE30 250 0 9 403 0 0 0 26 347 219 359 0 221 568 371 374 193 443 0 0 0 0 0 552 196 0 0 0 0 7 0 0 0 0 0 0 1225775 1172373 1115920 1096509 1104363 1083540 1105248 1112581 1079012 1084554 1091623 1105167 1094252 1093818 1079020 1104129 1095866 1090367
2-Oxindole 838 1358 2109 1104 162 2099 1272 254 184 25 1187 682 1237 1190 2800 1297 1969 362 818 570 596 292 746 7 902 0 566 333 750 538 406 612 183 0 0 0 37341 29944 33623 31894 31551 32937 32850 35717 31249 36151 28501 31615 30125 34662 26971 31621 27871 30508
5-HYDROXYINDOLE 307 0 366 911 192 33 263 779 1201 1684 14 178 729 344 157 1681 1251 1199 0 0 188 0 0 0 0 208 586 0 0 0 0 0 8 0 0 0 1939 860 592 1416 1990 1847 3452 98 2025 1012 1242 823 315 499 6 2214 568 1430
N-METHYLNICOTINAMIDE 161 0 114 880 1952 467 2643 286 1684 1490 1051 358 867 232 868 992 204 107 0 527 0 0 0 326 0 0 277 0 0 0 0 6 0 344 0 204 12132 240159 230057 240170 224776 236497 243754 238640 233838 232139 242599 244411 244693 240520 235304 236142 243778 227743
2-Benzoxazolinone 3155 631 237 3773 571 804 1039 828 612 1785 1368 1929 797 931 1247 1897 1965 440 0 0 28 0 0 305 0 0 0 0 0 26 0 0 0 0 0 0 9759 35660 37787 31691 39304 34443 37758 33211 38994 37302 40467 34581 36530 36820 35992 36757 39761 32649
Adenine 6846 10376 14731 6533 7544 21433 8788 12470 15572 6171 7253 9232 14539 5960 14113 16007 13512 5925 3272 2342 2795 4619 2425 4651 2402 2414 4511 2569 2885 4120 2701 3248 3889 17003 19583 20347 115100 121454 116415 120508 113803 114616 118813 119687 115988 121217 118378 127716 112655 108566 116910 116222 117548 107936
2-Aminoacetophenone 702 140 61 613 2750 445 690 1518 1607 137 78 3031 602 1053 269 1084 1420 1829 243 453 57 193 0 536 472 120 987 73 537 0 107 221 948 433 1042 176 2288 510 1770 2972 319 414 1905 1955 783 528 139 1649 313 714 1583 962 56 663
2-PHENYLACETAMIDE 1290 203 599 634 1900 1063 1882 848 1570 1226 1925 1561 1174 431 1929 1068 1332 3990 30756 27092 29597 31422 27902 24785 29658 25861 26923 25919 26957 25344 26578 30313 22309 100 258 8 4037 2143 778 304 671 547 226 841 634 2707 5174 567 818 605 812 1981 925 841
P-OCTOPAMINE 156157 165061 151853 156966 157535 161549 156081 159092 150657 156911 160504 161906 158960 169202 157034 177914 160961 167800 243253 248116 237724 223760 212451 235137 225207 226104 230107 230405 246607 237793 227035 225067 234364 417 551 46 78934 73749 74987 74194 72251 74959 71130 76702 75386 76440 75598 69236 79125 76579 79167 72528 78393 82049
Amphetamine 413 2478 2741 1724 202 3686 2469 2444 1392 3039 2315 533 3143 590 274 2575 3309 1813 22669 22891 24411 22535 20769 22991 27579 23994 22676 23071 22914 22337 25585 26342 17645 0 0 0 2457 4489 904 2538 4592 4517 1642 4703 1849 1752 5104 4334 3664 3108 4022 5584 5959 5947
Hypoxanthine 473 629 154 3287 1133 1756 1212 1334 3685 1619 2530 342 951 1359 162 570 1109 2223 2381 4642 2165 2356 2213 3375 2692 1336 2212 3090 3640 1283 1297 4053 3665 960 1917 2808 3144 4927 18246 17634 4491 4351 18384 17617 5222 22127 19092 5535 7977 16685 16454 18601 5082 18017
Thionin 0 853 2504 3929 3375 426 1537 2632 126 2313 956 1330 1083 636 848 830 1430 189 3107 3025 1009 422 1636 2305 1644 1076 2466 1348 3109 2400 2990 2277 1798 179 1521 1883 1305 438 575 4125 3136 482 918 432 2632 1614 2642 434 3985 4501 4650 1620 295 5661
1-Methylnicotinamide 595 340 172 6 6 0 51 111 190 7 209 57 85 63 78 12 8 71 10 6 8 20 13 9 0 0 0 10 0 14 7 0 13 1022 951 595 41928 36157 35808 35303 36800 33794 38580 39357 35317 34692 40776 37236 37329 33233 43201 36466 35938 31040
4-AMINOBENZOIC ACID 2717 2041 666 766 1458 2057 2312 0 482 200 270 1945 1601 2418 1471 454 3130 623 513 9 0 0 0 271 188 0 0 0 193 264 0 0 184 0 0 447 2515 7194 8951 5505 7470 7187 1195 5181 1423 2448 1011 3241 1405 9205 5121 2634 8810 3972
Anthranilic acid 10 1313 242 9 1293 3050 1283 669 1691 1117 2789 3563 1468 338 6 968 2101 1957 285 225 6 274 0 0 490 0 0 0 713 0 534 0 355 0 0 278 5670 884 2231 3314 2038 238 6697 3883 886 3624 1282 7505 4028 3112 3384 4055 5056 4304
Tyramine 5302 3631 2204 2916 5049 5121 4239 5129 4735 5363 4103 3137 4286 5289 5796 4861 3020 4617 1052 380 787 1038 703 1760 516 1082 288 751 1783 1255 668 291 863 0 0 0 40140 38392 36254 36222 38172 41293 37502 34620 33362 38222 35888 38580 38124 35949 36853 36602 37470 38664
cis-Urocanic acid 22244 22788 20500 21101 25208 18187 21326 21148 21816 21071 20040 27358 25640 26634 23456 20018 23049 21165 3214 3243 4369 2951 4440 2213 3657 4077 4030 2402 4359 2788 2890 3298 4691 1171 519 1168 72280 59031 58226 66053 60313 73306 61882 59410 66260 63422 60761 48998 64982 59983 61604 60901 57664 62925
Gentisyl alcohol 924 26 0 1272 8 346 68 1382 581 489 1481 904 587 101 653 967 0 222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4318 37929 42313 37449 35169 30751 41409 36316 45988 29211 40387 38947 42531 37123 40979 35320 34013 36169
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 609 336 391 481 998 152 827 171 555 11 511 717 1711 767 274 1049 503 182 0 0 0 0 0 0 0 0 361 229 0 403 0 238 0 0 0 0 101267 3706 4653 3198 4320 2405 5654 2760 5710 2926 5507 3590 5080 2432 4055 4084 4372 3478
Methylimidazoleacetic acid; LC-tDDA; CE40 2127 2464 3294 1703 1147 2167 4114 891 2252 3790 3194 3318 2691 4918 3392 994 5156 2044 0 178 0 0 0 0 172 0 217 240 0 0 0 0 249 48 10 8 18635 15580 18794 17389 23119 19737 22091 19397 18916 19810 20282 20931 14469 19311 19655 18765 18799 22024
4-Hydroxyquinoline 297 376 193 1217 252 1517 1178 861 705 171 575 1459 375 255 39 384 257 892 2704 3104 3700 1354 1321 2044 3464 2524 6347 3399 1025 3642 305 3927 2744 1106 734 395 13835 13910 13613 15170 15037 18642 13729 16799 12730 17752 22416 15901 18121 20786 12834 16417 16420 14292
4-Methyl-5-thiazoleethanol 108 240 1290 95 965 1173 717 203 952 542 625 29 849 260 507 752 41 1071 10231 14470 20180 15088 17737 14426 18868 20280 17764 14769 13855 13908 18448 16191 871 626 438 1698 84399 66038 63147 67748 65567 72300 70558 65780 69111 72815 59690 65456 68875 72099 70285 79164 64395 69363
2-Naphthylamine 1452 2926 529 3728 78 1036 2623 627 2556 203 809 2371 667 360 1004 1404 1432 2766 336 0 0 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382 221 1138 415 2169 55 267 187 1031 298 1019 163 1768 474 1250 109 578 526
Proline betaine 791972 799611 786842 779462 782070 797150 783635 776424 806223 796333 785764 778509 788759 771363 815717 813384 837977 792539 3666 4866 3084 5382 5190 2441 5504 4322 3949 1896 3899 4870 4585 3232 5960 23 0 202 127238 181552 124426 221898 130751 137847 132627 132234 124305 136600 132847 132930 124174 199984 131921 122475 148561 127985
2-Hydroxyquinoline 13112 2596 12531 15620 12081 14911 12163 15189 15710 13091 12895 17379 13003 12403 12871 15912 13604 13704 10198 12512 12203 9829 11473 14789 11729 10943 12013 11666 12652 12519 10941 11614 8878 0 0 0 26539 26050 24197 25616 24133 24166 25126 30163 7205 29537 29088 25232 31775 25885 7024 28216 30954 24355
8-Hydroxyquinoline 2155 525 420 182 196 1753 442 89 1240 1611 0 15 717 326 73 1511 1360 697 0 121 0 328 215 0 226 7 0 429 0 0 535 0 237 0 0 0 294 2004 3594 2399 2946 2375 1761 3491 2475 651 2507 3266 2594 2877 2984 2709 408 4563
3-Formylindole 63666 65936 66827 79717 72006 74852 80933 78341 78537 73869 79844 78335 81868 77017 80172 74325 87857 83902 92735 96495 94520 18728 20665 96706 98725 18465 97769 97550 98785 23886 101752 22986 78910 264 0 0 9435 80534 79410 76733 78641 72207 76680 77049 76098 80166 75557 84260 81779 82917 82737 81179 85538 82350
Indole-3-carboxyaldehyde 13986 13915 18527 20533 17861 21476 22525 23404 26988 26216 25657 27761 26077 24799 27143 25968 25384 27132 11828 11670 9700 12128 9886 10593 10893 11104 10909 11655 8707 10182 10398 13866 8741 0 0 0 23721 25478 27359 26302 24399 30731 30221 23786 24584 26966 23899 26631 30333 29461 27785 28881 29727 27829
Quinolone 736 2804 28 194 1438 2210 490 1008 123 645 1011 687 973 579 1130 69 930 652 2616 2905 2627 3964 5204 3717 3806 4722 3572 5816 4356 3482 5235 4940 2899 0 0 0 15674 18778 3831 14115 13683 3739 14331 18194 15021 13196 13150 16585 15835 15040 12427 13136 17504 12528
Butyrylglycine 20029 22155 37493 29231 31785 35647 32272 37884 43048 37487 33945 41289 36922 37833 45214 39939 39628 42848 815 2958 310 705 586 2392 1623 1780 3632 2603 596 1740 2738 2502 626 0 0 294 20260 4874 7424 12970 9431 12025 9354 8335 8864 9254 9587 8656 9452 12422 8369 10371 10399 8601
4-Acetamidobutanoic acid; LC-tDDA; CE30 27675 30996 31466 34607 29282 36609 39343 31430 33804 32490 30268 29561 34838 27668 27217 35154 34774 28563 2269 4005 3728 3028 2765 6896 4453 4077 2897 3779 4989 2961 3475 2676 1896 47 655 0 777554 747021 740888 720630 743589 760008 737394 730408 764760 741972 723523 744694 732404 744938 740226 732766 735864 735799
4-GUANIDINOBUTANOIC ACID 1242 349 62 851 912 3557 375 2448 1321 1095 1276 332 541 577 346 951 809 2576 59743 54898 53961 49404 50591 49998 59140 53499 56697 53168 49952 53268 60628 46784 2778 6 0 0 1098694 1044190 1073430 990657 1095302 996176 1038602 1026191 1145633 999974 1142584 1134290 1051060 997406 1138260 1064262 1017938 1024417
L-beta-Homoleucine 4095 241 3155 1482 1544 2392 1230 2332 2549 2448 3640 401 863 708 870 218 670 83 81370 77126 84132 78735 85659 81494 98002 88301 86186 93401 77252 86814 91875 93204 63947 0 0 0 780 6095 4519 8377 7514 6069 7086 6491 8182 5228 6743 5407 6974 7098 7298 8467 10193 9420
4-aminobutyric acid betaine 50785 53332 29628 37068 51986 58763 31806 27595 52213 54705 39852 55869 49502 61439 50823 48919 25573 56607 24699 20782 19214 22206 23349 22221 24150 24424 26010 21699 23291 27643 23275 50445 32823 126 160 54 17233 20620 23527 21758 14169 17292 18657 18506 19255 16092 16953 20131 19124 23349 20715 16950 22128 15421
DEOXYCARNITINE 10436 10430 28290 19290 11161 11415 32599 18968 10110 9950 21473 11913 10046 30808 9282 9895 9931 10846 22685 24539 24120 19956 23147 21283 24417 25710 9396 16739 25274 17312 19357 9891 14671 270 0 0 27603 24014 84706 84017 29203 74458 23140 23105 69412 40383 25573 24190 24973 41634 24748 69834 22472 24286
SPERMIDINE 6265 4152 4760 4939 4328 2799 4176 4889 3905 3947 4936 4405 5929 4810 4132 5051 4387 5032 2742972 2776533 2787363 2785434 2891378 2720506 2838034 2750597 2681355 2694849 2619140 2552114 2659760 2562450 2458009 813 1599 94 79056 70670 61492 69682 67101 68299 66666 63736 67007 65918 66106 64346 65839 64453 59114 62200 59033 63979
L-Glutamine 6 0 94 0 56 7 24 8 156 208 388 152 391 470 870 119 1020 224 489 0 184 1150 459 854 734 788 138 56 1112 1652 1025 811 383 0 6 195 140040 15841 19691 11662 16856 18989 18367 14672 20515 12684 137275 15868 17298 15500 21325 25132 19540 18023
Glutamine 1308 400 571 151 239 52 0 24 97 853 138 0 1118 1403 714 381 0 1062 639 179 411 788 687 226 1068 741 0 0 1003 1175 41 654 638 0 0 0 80831 85400 81359 82039 80898 81728 82527 84654 81752 77450 79221 81877 88074 79330 86280 83982 77090 87381
Glutamine; LC-tDDA; CE40 465 0 802 0 341 224 25 311 839 25 1244 862 246 1020 870 1213 769 465 480 326 1013 137 459 854 222 788 1212 228 612 1652 1513 811 1298 0 162 0 14246 146043 138797 133576 148972 143595 146842 153287 154058 144171 137275 138589 138519 149094 156902 156300 163363 167334
Glutamine; AIF; CE10; CorrDec 0 413 439 281 345 0 304 1277 18 36 912 1471 340 7 1370 678 626 296 0 0 252 58 0 327 0 387 378 8 768 228 359 440 59 0 0 0 214090 212017 213278 221352 213616 219462 219294 222005 211250 222974 220039 221392 229563 214446 224183 229008 227928 228874
Methyl trans-styryl ketone 464 958 196 357 0 0 8 214 426 222 239 29 771 8 398 98 296 1056 323930 334389 294180 289300 290628 278424 255576 246237 256407 234404 199495 196835 178586 164074 118297 0 195 0 10 0 7 896 32 0 275 0 7 17 418 6 0 691 387 0 0 0
LYSINE 28117 32051 32468 29255 30522 33196 29448 30843 27308 27160 30119 28763 29513 28198 27695 30509 26633 29359 8845 8881 8987 8649 8116 9282 8263 8655 8940 9647 9459 7270 9503 11551 7645 195 233 185 26945 30434 29031 25334 26672 24864 28649 26448 22547 28317 28555 27431 23295 23794 22389 28874 27126 24837
Glutamate 444 0 0 0 221 0 332 0 0 0 446 0 6 0 208 199 6 0 0 0 7 713 0 0 0 199 729 0 0 194 0 6 0 0 0 0 2499 8350 11076 8919 9763 11465 10426 10328 8631 10042 8865 10290 10343 11690 12123 9976 11219 11220
GLUTAMIC ACID 5361 1704 2288 6468 7215 4752 1570 4962 1063 6861 1849 6060 4011 2029 2649 1610 2066 4663 3026 3098 2978 5914 10458 3353 1472 3172 5086 3162 12937 3403 5032 14006 19549 193 717 0 2136 4072 3420 4195 2384 3930 3300 3262 1903 3496 5387 3783 2493 6175 3345 4018 4783 5565
Phthalic acid 66347 16050 46800 38331 15840 39841 29535 22897 72380 54707 43598 63178 58577 16971 15776 43866 17275 41435 1801 4141 3805 478 534 1074 472 1453 1162 3584 3906 4439 542 6391 1919 2414 1173 6359 39474 29861 16025 40045 31847 37584 22226 37610 49842 58576 33803 28601 64048 19951 13606 18447 66011 57252
CINNAMIC ACID 92611 102112 104231 100145 94230 97580 101029 101866 94722 98607 95141 94785 96896 106117 97602 100084 96795 100990 303494 309225 316761 313219 315332 310401 334097 330607 332765 335604 334482 335574 345134 350119 279789 0 0 0 66109 71693 58723 63464 62853 60330 72103 73782 72435 78719 68391 59060 73053 66300 58497 67359 63570 71458
p-Coumaraldehyde 1020 206 731 660 126 190 2128 705 114 495 1452 0 523 6 1499 1352 984 151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195 0 16661 16771 15485 16650 15710 17748 17376 20511 13782 17947 15122 13555 16610 17947 20691 15709 18544 16848
L-Methionine 570013 574207 553784 548261 564972 571298 568564 555418 541963 545450 549150 554203 551683 555615 568177 551435 551014 543022 374336 376172 362239 350541 344520 384764 419031 388023 390669 394592 412680 390555 427904 410578 292699 0 48 0 138146 132491 131659 145507 134466 130753 134048 128450 138633 135376 125643 128186 119424 126179 130065 129135 126462 133520
Methionine 3355 534 830 479 238 1226 1175 715 525 1077 615 1769 227 772 151 936 179 580 6638 6767 7075 7831 7685 9358 8310 9257 7794 8979 8310 10727 9584 9697 7215 220 0 0 5031 5548 6681 8040 7449 14241 12876 4856 5934 7790 7861 3190 1622 1975 12920 12646 4188 3646
N-(2,4-Dimethylphenyl)formamide 18830 3251 18387 3672 2725 16753 2788 2975 20286 2238 3318 3613 18146 21440 13243 21200 22600 18448 10562 9717 10159 8460 8746 8335 9997 10607 10453 9125 10006 11269 9156 10273 8045 0 0 0 15993 9908 3966 16110 18791 2249 10964 16862 15484 12701 12151 12816 3652 11191 14122 13172 11270 13930
Methyl Salicylate 596 284 2150 579 585 1175 594 620 2883 1198 467 2358 5215 1462 1889 610 319 848 7 270 0 0 0 0 317 0 0 237 0 0 0 806 0 100 0 0 105041 3180 4894 3867 3593 2793 4293 4910 4564 6194 8810 5310 4247 4125 5184 5795 5434 5987
Guanine 6293 4893 5293 1107 5090 8026 3760 4507 911 4673 3701 509 6274 4073 1013 3833 1878 997 886 737 837 4794 537 1079 5309 4730 4217 387 477 795 878 834 469 605 0 199 5680 1296 1531 1139 3464 1180 1840 1323 1337 826 2047 1080 851 117 1241 834 193 1383
Acetaminophen 1354004 1395963 1469663 1514551 1536061 1582272 1699221 1693704 1702889 1747784 1784563 1806722 1778227 1772736 1822016 1769426 1786071 1775342 202 1383 878 1006 30 1715 617 1061 130 2263 336 2579 811 1006 1333 9 0 0 1441 1193 6113 1314 3951 1607 2197 7837 10939 5783 6912 8444 884 5361 1905 7424 6211 2718
Xanthine 710 325 1167 1768 1692 1540 5975 5041 1140 1160 1384 1809 6939 6260 2258 3373 7007 6262 1323 1610 2033 1228 2230 1367 3479 1408 2688 3086 1265 2786 2070 3218 2803 0 0 0 27109 20308 22110 24235 22305 18725 21215 23106 22786 22204 25648 22636 22235 25668 26448 21319 25203 24060
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec 442476 482419 475707 469522 485207 492188 479080 498706 489855 502963 495274 511211 529099 518123 544305 535874 528342 518906 9100 9597 9602 10467 9333 9290 8992 8671 10854 10242 9952 9619 8420 7792 7183 0 0 0 1161112 1022833 1045271 1031566 1044647 1017858 1018812 1034894 1030529 1018455 1036504 1043277 1046481 1022372 1036497 1036025 1006741 1014615
3-Hydroxyanthranilic acid 0 315 183 379 223 10 515 0 0 233 0 0 718 0 191 201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8045 34814 37335 34312 32361 33286 37850 34114 35900 31489 37016 33714 38109 34952 34379 31188 31852 35993
3-AMINOSALICYLIC ACID 1247 1321 1428 1731 2552 1124 2611 1776 2042 1765 1618 1764 1727 1597 1584 1566 1490 1814 6 0 0 0 67 0 0 0 228 0 0 0 0 0 0 0 0 0 915 3137 3270 4053 2690 1156 2139 3616 4698 2320 1285 3365 2428 4779 5763 3776 4575 6224
Gabapentin-lactam 14553 20658 19160 18689 18720 25777 20717 22771 25501 20761 18276 23877 23276 20351 23238 21688 21313 23667 0 0 247 0 198 0 214 0 8 0 0 0 0 240 0 0 0 0 162 80 319 139 319 94 131 169 67 1406 293 162 80 705 75 179 283 395
Histidine 30927 35073 32564 40084 36702 37236 38671 37668 43334 35637 44470 39471 37996 41556 41198 41374 41186 41965 6619 6334 4906 5395 5659 7743 6951 6189 6253 7236 6126 5664 6364 6798 5895 1566 2038 1744 171264 163325 151080 145709 161506 152963 160099 149694 143654 147508 153356 150002 160554 154542 157581 144175 154905 159517
L-Histidine 6151 23967 20810 23505 23932 28678 18222 18258 23376 23865 23011 22120 23192 25469 27827 5300 13469 27011 18536 17962 23730 19245 11723 26166 20444 21110 13431 20299 16129 18010 33409 22125 17092 0 192 0 107261 108489 115986 13600 135470 96914 122576 100587 98766 92584 85305 80915 85834 93080 84469 91303 78176 91763
TIGLYL GLYCINE 3137 9042 9708 9836 12044 12040 8751 8618 8324 9973 11413 10863 16043 10132 14553 11167 15809 13072 868 812 968 524 637 712 225 785 1708 1334 153 758 233 3018 506 0 179 237 21429 600686 582196 566107 566684 572042 566905 561847 560694 579599 555834 558985 562769 566519 567536 562486 562461 546294
Homostachydrine 53176 37827 43585 43872 48214 45452 53417 45930 54150 49277 45426 50416 49754 49455 54648 43977 48368 54705 5577 6145 5672 7843 5853 6128 5441 5846 5223 4038 6036 4419 1767 5520 5426 228 299 0 14127 7371 7452 7316 12362 14064 6526 7504 7705 7912 7537 6140 16073 16254 7818 9620 8183 17249
N-Isovalerylglycine 2349 1586 966 228 3157 3289 2523 1511 2078 556 1013 1983 1451 604 775 1294 386 1975 267 254 34 0 0 159 282 455 25 0 197 308 270 0 422 0 200 552 12304 16498 13475 15196 13227 12463 17044 14281 14301 5811 18287 18831 12130 11692 15014 6121 12933 11924
2-Aminocaprylic acid; AIF; CE10; MS2Dec 40418 42673 45974 36954 43573 45259 45884 45639 11912 44719 44285 43894 42257 42501 43015 43674 41339 46744 5272 3557 4186 4538 4766 5584 5655 4154 3896 3830 3682 4196 4635 4377 3451 0 0 0 104262 100745 98741 99740 100937 101414 95612 100653 101682 93341 104108 98138 91609 94782 98397 102767 106704 106282
2-Aminocaprylic acid; LC-tDDA; CE30 40418 42673 45974 36954 43573 45259 45884 45639 46477 44719 44285 43894 42257 42501 42829 43674 41339 46744 1087 3557 744 4538 4766 5584 5655 838 896 3830 3682 4196 4635 4377 3451 0 0 217 5900 100745 98682 99740 100937 101414 95612 100653 101682 93341 104108 98248 91609 94782 98397 102767 106704 106282
4-aminovaleric acid betaine 33942 34803 36571 40871 37794 39066 34004 33023 29271 32926 32076 36086 32316 22821 32474 33620 39218 33115 5363 23095 22352 23691 5719 5080 6197 5226 5568 5502 17546 7615 5345 5583 2355 0 0 0 34080 31145 32478 35409 32995 35159 32576 30445 27529 29970 28472 32014 32984 34700 33727 33034 35291 36445
Tryptamine 737 163 342 456 1457 188 30 566 1149 161 1076 137 667 706 598 1792 563 136 1357 1575 1555 2062 2123 2268 3029 1483 858 2301 910 4174 2142 1957 746 0 0 0 178175 155878 164175 164759 194269 200111 196649 212166 203854 175833 201463 215491 189798 193039 224310 227105 191269 231740
2,8-Quinolinediol 1393 302 190 1027 378 509 800 219 1677 384 518 206 360 177 282 217 0 0 0 0 0 0 0 0 0 0 0 0 195 0 0 206 0 0 0 0 1457 398 1111 1357 1245 596 110 504 0 2106 301 1259 811 1406 459 1121 1619 313
1H-indole-3-carboxylic acid 2561 4264 3411 2585 2466 4232 2945 2869 1152 2487 2466 2703 2090 1036 3396 1908 2638 1619 0 224 0 0 0 0 0 0 0 0 0 190 0 306 0 0 0 0 128273 136974 130907 124324 127223 129015 132188 134266 128481 126655 126080 131558 119440 127169 131433 123424 123643 127867
2,8-Quinolinediol; AIF; CE30; CorrDec 1339 1006 69 34 19 265 175 855 840 827 278 199 1078 330 0 38 43 0 0 409 0 738 461 215 965 816 786 579 1007 918 689 326 493 0 0 0 7818 7407 9219 9766 1205 8416 9756 1113 9272 10902 10032 12349 1933 586 11049 1624 8359 7883
Glutamic acid gamma methyl ester 8099 10132 8821 9432 7402 8603 8370 9738 7678 5231 5080 8954 8044 10344 9501 7483 9394 9174 123977 110175 144041 122700 109075 142014 152936 124925 131981 140110 135117 139626 174359 158919 224651 0 0 0 47840 40454 45438 39652 43025 43160 42676 48400 42396 39700 41763 41513 46102 40976 41928 41711 40755 48799
INDOLE-3-ETHANOL 0 505 1875 460 491 543 349 197 1403 200 613 2693 1335 1621 2400 1448 2108 3637 0 190 0 0 0 0 0 0 0 0 0 0 192 0 0 0 0 0 2205 1032 1945 336 2093 1002 1601 605 215 853 2629 880 2909 281 668 101 1331 2194
L-Carnitine 756437 744124 764807 761478 740851 759776 776371 776339 762516 746390 744113 753434 763540 778171 762782 776429 799341 761521 124745 128739 124318 135079 125196 124435 125286 142010 125809 134507 140206 131216 132568 126209 83860 0 191 0 110507 92945 108817 95699 106026 95462 76147 97066 92807 91708 67683 97650 108676 89333 95129 93557 90850 83723
Nicotine 62059 58239 57051 64279 59377 55626 52902 55414 57353 58675 54252 58738 56952 55653 53827 55537 52773 55980 22320 19984 20231 19626 20177 21289 20876 18068 21452 22215 20774 21231 23310 21829 21558 0 0 0 12080 1177 5874 6907 5686 1666 9000 2967 11014 1304 12263 2711 3302 934 12394 6151 6540 2910
N-Acetyl-cysteine; LC-tDDA; CE30 0 0 0 362 375 0 466 774 0 0 217 858 0 25 339 304 229 666 1061 961 1466 1262 1602 1460 1821 2182 1511 1362 2421 2229 3356 2536 727 0 0 0 11457 199071 184070 174406 158668 174243 177050 169211 169354 169923 175739 174804 166027 175152 174305 159468 174045 186501
N-Acetyl-cysteine; LC-tDDA; CE20 0 0 0 11 0 0 466 68 0 0 0 37 0 413 0 0 32 261 1061 961 1466 1262 1602 1460 1821 2182 1511 1362 2421 2229 3356 2536 727 0 0 0 185305 7034 6548 4890 5291 4194 6680 4790 5969 7123 12290 5577 7262 5308 7171 9066 6722 6616
N-Acetyl-cysteine; LC-tDDA; CE40 0 8 0 0 0 10 0 0 0 0 531 238 0 184 239 0 0 388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15560 4967 3134 16801 14903 3419 4012 2465 3951 16971 2595 13869 4435 12299 3102 13291 11253 11087
S-Methyl-methionine; LC-tDDA; CE20 0 145 190 17 831 325 572 0 461 162 240 264 0 252 0 414 279 1179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28 0 694 1234 1009 6 0 292 350 302 329 721 300 542 683 0 0
NCGC00332267-02!N-(2-phenylethyl)acetamide 1138 9163 6376 5798 6143 5963 7426 5962 4581 12792 14406 14866 16713 19347 7619 1902 8956 8821 0 0 0 0 207 0 0 231 0 0 0 0 0 0 0 0 0 0 5622 8800 12372 10047 5652 2229 700 6857 3169 2334 5208 6422 4384 6624 1358 5539 9300 7872
2-Hydroxycinnamic acid, predominantly trans 198383 186410 183610 196826 194213 191062 179714 193461 184465 191998 183947 185249 190064 181117 200579 189483 190711 194312 243684 250446 236945 239923 239093 237304 250600 238348 253252 240938 258451 255375 260762 252983 240777 122 329 489 100532 84661 85627 86177 92339 82941 87491 75567 80809 84812 89202 78639 86346 86107 101061 92534 88437 87164
O6-MeG 30289 31469 28876 37665 22870 37698 25703 23883 26297 36847 21993 29274 35046 34811 31718 36608 31497 27732 35 72 43 82 101 65 38 45 221 59 231 33 59 44 1002 0 0 0 1484988 1531140 1542992 1449278 1479679 1483233 1450327 1401451 1476992 1409750 1367630 1432042 1369966 1384638 1405038 1333706 1417807 1337912
Phenylalanine 1326 509 688 714 304 15 400 73 1345 727 99 2104 404 275 1636 960 505 2113 0 0 350 0 302 0 0 0 354 0 15 374 48 12 227 446 470 651 1969 608 1107 2568 1803 1993 1503 678 3538 2767 1158 1289 2105 1478 1537 1772 1452 1860
Pyridoxal 1299 1355 2361 2246 992 570 1217 1315 1108 1280 857 564 1461 704 886 2831 880 1125 0 10 263 183 110 483 223 681 0 202 244 108 0 259 0 235 298 0 195539 5021 3524 1618 3202 3949 2741 2381 3105 2183 1264 2252 3022 959 3583 736 866 2008
(R)-(-)-Phenylephrine 44185 43737 47927 47481 48478 42620 46712 49482 49606 54012 40665 50827 47388 42579 42628 44465 46631 47723 2422 2213 2404 1886 1915 2139 2190 2456 2104 1936 2084 2025 2812 2229 0 0 0 0 18275 19641 22401 13670 22278 17596 17987 14774 18305 17387 22663 19025 14507 14535 16471 16668 14561 19274
Pirimicarb-desamido 1997 5229 3081 556 1999 2500 3763 272 3402 3936 2755 2362 8337 1992 5399 911 1635 1587 406 395 0 0 300 312 9 0 0 196 1011 265 7 0 281 0 0 0 20577 16766 17599 17924 18478 17579 17610 17019 19720 17373 18537 18140 14742 19501 16147 19724 20193 18548
Uric acid 29528 24107 25324 27324 24706 29130 25645 28379 35169 27363 27056 33233 25491 26532 28468 27807 31077 35537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398 889 664 674 502 956 1052 480 675 287 870 649 1012 1214 682 567 599 565
Norharman 4041 1008 3796 5745 8479 5007 5475 2261 9094 767 5290 3879 797 3749 1747 5385 5482 9836 5497 8297 1603 8082 8224 5860 1858 7916 8722 5156 5710 680 9350 1136 939 7 8 34 5647 2007 14758 2249 2486 1505 3193 11677 1844 2216 2101 3025 3480 2125 6492 6670 1486 2167
2-Furoylglycine 7131 9131 8928 8061 8061 7884 9981 10355 9360 10615 8160 9532 8591 9434 13476 11947 12031 14299 0 0 0 0 0 0 216 0 0 0 0 0 0 0 0 0 0 0 141538 140026 140842 129419 138505 137181 145571 134397 129151 132859 130866 139916 133875 136054 140762 131385 146477 148187
Pyridoxine 33624 41612 34698 42307 42779 40468 48040 42177 38645 39044 37664 39894 42040 45343 40132 39423 40899 44780 380103 352655 341568 339341 341864 361047 387776 366969 363486 368896 358160 375037 390019 378248 342668 0 0 0 11075 12338 12754 13132 14457 118031 88880 9837 87583 123764 13480 9840 134756 14811 129405 91476 11755 96495
N(PAI)-METHYL-L-HISTIDINE 1397 650 9432 2005 3807 785 1305 638 3711 3469 805 2022 4896 6454 5140 2459 3821 3856 581 18 214 408 180 246 233 266 679 30 272 634 123 229 323 0 0 0 91983 10770 15730 18666 13133 12016 15880 8879 19644 14763 122686 13189 12404 12386 15930 17226 17670 96871
3-Methyl-L-histidine 5229 5617 6023 5675 5489 7742 6400 5478 6687 7545 6355 5972 4589 8343 794 1089 7009 8853 6 13 7 0 29 7 0 0 71 0 8 7 0 0 9 6 241 207 203278 202244 186696 185679 188916 193014 186814 185704 193811 190101 193181 185700 186193 192360 181610 161387 189036 200981
Diphenylamine 265 1983 14 4165 1957 1802 2297 1272 227 135 1673 627 2767 896 2119 2511 1092 1240 270 205 550 0 795 331 378 224 538 261 415 25 615 0 204 26 0 0 812 3187 2627 1701 2656 3162 1082 1340 390 2144 2147 3811 1332 781 1498 423 769 1707
IS_PHENYLALANINE-2,3,4,5,6-D5 1013315 1023503 1037295 1038537 1059712 1054781 1080754 1044463 1058443 1068886 1054199 1087733 1076509 1091766 1086067 1068576 1057136 1081745 497223 474358 492646 502488 499609 529642 607235 559005 568988 577379 556356 575790 641648 620959 580505 0 0 0 638781 673755 652651 637446 667329 674443 662095 649006 658720 671822 675716 678002 652348 662450 675838 645547 670202 681918
Gabapentin 103860 115834 119001 120206 125808 124623 127695 127188 130735 128000 125642 135975 141901 146852 145792 129100 142769 148186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2482 1200 391 903 1008 758 1481 443 7911 6220 374 934 252 1166 1161 2600 3584 582
Glycyl-proline; LC-tDDA; CE20 160 143 337 721 429 1027 131 1602 1465 281 655 3002 189 251 815 13 573 1388 251 283 0 0 0 0 9 0 0 62 31 229 0 0 0 0 0 0 59348 58774 61718 54875 57082 62033 55982 59139 59380 59875 52835 58183 49318 57410 57370 56566 50429 51903
Glycyl-L-proline 736 0 173 15 712 0 6 0 9 217 529 67 10 1094 381 650 304 35 0 0 0 270 305 0 0 63 203 455 0 0 0 13 0 0 0 0 1429 10 696 21 39 162 112 137 181 1397 211 168 144 27 39 151 221 209
Atrazine-Desisopropyl 1576 668 1130 1587 1360 2437 1979 2459 1375 3281 1099 2367 2558 2527 2287 1346 1329 1840 2043 2262 1785 1995 2762 2171 3121 2864 1817 2452 2433 2518 2403 2672 2047 227 0 0 5076 4879 1108 5724 2807 4558 2932 3130 5527 4625 5547 5130 4683 4255 5254 3979 3761 6193
Quinaldic acid 0 0 427 183 155 552 0 0 7 459 291 408 0 1015 386 257 691 182 1712 2485 1140 1781 2328 1505 1158 2904 2049 3044 1331 2894 2954 1469 1847 0 0 0 6300 7860 5430 6719 6003 6350 6446 5221 6275 5924 7370 788 5677 9292 5460 5483 6166 4952
4-QUINOLINECARBOXYLIC ACID 44 183 751 350 224 368 384 629 0 190 458 185 208 42 381 62 0 0 30519 28216 30750 31664 31391 31938 29688 30512 33096 30969 29824 31826 38549 31083 36724 323 957 0 4267 3501 6200 3387 4135 3952 4492 3450 2316 4609 3682 3409 3788 3977 5596 4540 5604 4627
N-Acetyl-leucine; LC-tDDA; CE10 3737 2458 3542 5021 4192 2118 5242 2418 2927 2104 3802 2280 4860 2466 3230 3671 5793 3149 4399 4477 3793 5510 4598 5480 5476 5688 5719 5787 4307 5087 6675 5712 3703 0 0 0 144438 146653 148658 158026 144454 150263 149517 147336 158959 151935 154326 159437 155802 159012 154014 161204 160844 174384
N-Acetyl-leucine; LC-tDDA; CE20 2449 2235 4593 2856 3410 5407 6132 4262 6076 5401 5818 6035 4145 7437 7048 5732 4387 9586 6049 5954 8143 6805 6085 6729 7967 8829 7027 8205 6773 7136 8369 9306 4827 0 0 0 36335 34029 34762 38817 36819 35870 32140 35387 43054 31870 41193 36315 34634 34093 33127 38211 37640 36021
HEXANOYLGLYCINE 1814 2382 1610 916 2323 830 882 388 279 233 3258 1892 1431 1330 2496 2440 1634 2537 0 28 0 0 0 0 0 0 0 228 0 0 0 191 0 0 0 0 21519 26120 23544 26114 22230 22616 22569 22138 19963 23853 21752 23091 24076 24929 21674 21700 25468 22491
L(+)-Arginine 42551 53083 50150 49002 53643 46631 53809 51019 51346 50791 50247 51001 56556 56473 50904 49043 55503 60179 2561 2423 3242 2819 4232 3013 3063 3360 4399 3072 2454 2915 4367 3374 3666 742 1904 593 5234 3886 3973 5510 3505 2270 3205 4436 6832 3829 4179 3294 5498 5251 4379 4434 2843 4251
N-ACETYL-ASPARTIC ACID 0 0 389 531 0 26 0 0 0 0 6 0 406 23 0 0 0 0 14549 12372 12223 12167 13026 12937 19321 16149 17592 17828 16088 19032 17505 17773 24891 0 0 0 2599 821 2125 1401 1374 2493 1627 1332 2254 1874 1659 2334 889 2037 1340 1271 1677 2717
INDOLEACETIC ACID 723 942 1017 292 137 721 983 887 1578 309 896 92 721 2147 140 92 1117 615 196 0 241 0 0 186 0 0 0 0 0 0 0 0 0 0 0 0 110979 120269 109441 118791 110196 108327 121088 115089 119727 116376 116018 116842 116043 118315 114663 116070 120616 121945
FERULATE 0 979 741 453 0 119 679 637 10 216 110 596 467 99 206 599 0 257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932 504 229 107 106 577 86 397 105 691 441 221 412 330 32 632
Serotonin 1993 7306 866 4276 6632 3949 4607 10484 1766 6271 3826 7222 6897 5148 7621 2909 5277 2491 7 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 3875 6479 822 1067 540 843 550 812 2080 929 2034 4022 809 5470 5461 581 4464 4061
Cotinine 318048 322080 315505 319966 324214 337334 334429 329097 331152 326872 330145 339113 337817 327829 335877 328464 339849 329754 25 323 64 512 0 272 346 94 367 24 188 33 359 140 39 0 0 0 6446 4036 4962 3760 3675 3958 5377 4277 4769 4744 4418 4619 4262 6101 5936 2498 1798 1991
Alliin; LC-tDDA; CE20 4650 4328 5726 4214 5040 5365 4863 4708 2514 6948 4580 5214 2763 5535 4700 3862 4698 4977 188 253 0 0 0 0 0 0 0 256 0 0 0 0 0 0 0 0 517335 432318 448280 429047 434464 427418 444971 447505 460874 438944 445272 456672 452792 457186 445291 455118 455993 460184
DEP_178.1226_15.3 23541 18065 20139 16819 14461 20183 17643 20614 23145 14070 18832 18992 22327 19367 14493 19365 17265 12085 3054 3851 7212 10080 12187 13474 12722 15984 13555 19153 19284 22471 27196 27180 26092 34200 47698 47674 33950 23267 26304 26993 23358 30060 24296 22941 22716 27533 26794 28368 23718 27130 26563 26396 26614 24398
Cysteinylglycine 85 35 0 0 0 479 40 215 63 0 193 426 295 846 0 738 0 0 29512 32393 30059 33008 32493 35028 28569 30074 30428 30426 29386 31701 28234 30819 30316 6 0 0 1336 1795 1839 3513 3779 1767 3405 2109 1827 3376 2993 3682 2688 1458 3090 4938 1216 3397
CYS-GLY 0 188 0 227 274 0 0 0 228 195 342 193 0 0 24 0 0 398 10441 14034 13549 10770 12063 11951 9756 10019 11058 12865 12164 11028 9132 9183 14588 0 8 0 428 904 3114 789 2439 1088 818 1912 1729 903 535 2255 1563 916 747 1052 465 1601
4-(Dimethylamino)phenylthiocyanate 14595 12084 10917 10119 13277 11495 14826 13925 15069 12990 17585 17019 14667 11765 14572 12649 13219 14181 7259 5161 7263 4898 5752 6805 5463 5193 5149 6575 5901 5467 4921 7338 3911 0 0 0 21802 1915 2418 2212 2483 2037 1864 2031 1984 2256 2591 1799 2445 2144 1955 16168 2339 2159
Hippuric acid 113336 123782 124464 126482 134644 135897 151358 149148 154892 152202 158843 157885 162074 154610 164333 173762 165426 173117 12352 10989 14458 14542 13438 17164 18781 17547 16447 17792 18903 19013 23334 18860 15100 0 0 0 4148177 4440012 4085508 4106270 4114866 4077362 4121487 4198473 3976715 4045686 4173887 4122267 4084904 4173923 4127308 4160656 4262090 4104427
D-(+)-Glucosamine 807 1286 707 1330 787 715 1850 2025 1214 1129 603 641 1567 642 1223 1165 903 843 1709 338 210 921 210 2377 1546 2255 1532 150 995 1868 2393 1316 2432 0 0 0 418092 12187 12649 10196 8602 10481 11619 11445 11140 13797 17460 13669 14904 10643 11978 18353 13822 11666
Paraxanthine 480418 524321 529322 559931 596485 606309 660523 639045 667817 659127 707503 701246 721080 703508 725089 742414 731125 742850 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 722 46137 42510 46651 44927 42612 47605 44942 40859 42334 46770 47495 42655 40374 45489 48923 43265 42602
Theobromine 198990 202684 230121 232966 241573 234213 239030 236798 243155 249534 256463 257816 259206 243609 261462 269923 266416 266327 0 0 0 0 0 0 207 0 0 205 0 0 0 0 0 0 0 0 3757 20869 20606 21169 18954 20549 24006 17748 17361 17856 19876 17353 18194 21013 18372 21240 21311 19326
Tyrosine 1768 1261 3147 2114 1551 1106 2602 573 1131 365 2069 2814 2231 2371 253 2091 4719 1788 1835 993 1888 639 2089 3214 1435 1332 2067 1759 1195 1072 2248 3116 847 0 0 0 2678 5859 2147 1430 3234 751 5346 2039 3979 1750 294 634 1354 2384 2043 462 1759 634
Dicyclohexylamine 9257 6808 8609 6805 7402 8602 9602 8747 9485 10727 9898 10758 9646 9616 10440 10415 10088 8692 13539 10933 11946 12166 13675 10286 10738 11754 12019 12114 12615 10352 12780 10563 8720 761 900 1359 14039 4939 29991 5803 2572 5986 19278 18346 4054 17850 11342 6330 22681 5552 5452 3584 3634 25813
Triethyl phosphate 40638 36551 38116 39020 33915 33904 35405 35818 32690 34945 34308 33438 34875 36183 31860 34736 32203 39655 7633 6626 6040 6884 5602 4964 6835 5798 6264 5764 8057 4374 7082 5434 7675 4498 1962 4406 377 24 66 607 481 18 10 181 12 3116 0 80 313 0 2761 36 895 0
4-PYRIDOXIC ACID 23244 22308 21721 21896 22132 17854 24082 21488 24764 21308 20906 25049 22829 20473 19905 22693 20815 19676 934 1034 1282 638 776 259 139 573 1056 476 571 1066 1091 892 1173 0 214 0 139551 130200 137440 128334 128983 129180 128700 134282 121385 123897 139211 147060 134828 125445 138971 134492 122972 131091
Phosphorylcholine; LC-tDDA; CE40 0 0 414 57 27 7 205 0 6 57 0 47 0 223 170 0 0 0 3948 16665 3231 3274 3340 3795 3445 3310 3270 3221 2626 3492 3515 3504 6680 19033 33939 15256 8 399 281 322 56 103 338 190 46 429 962 0 628 440 505 548 32 400
Phosphorylcholine; LC-tDDA; CE30 827 0 0 204 166 431 8 35 0 0 0 395 53 0 588 226 196 0 153409 149240 157902 147907 145506 142612 160514 150347 149068 144619 141843 151246 149830 138293 111416 0 0 0 1713 1449 787 749 525 1677 705 2040 1066 497 1843 792 194 344 701 215 1765 296
Tributylamine 2682 2587 937 3248 1984 1838 7267 2832 2032 1561 1643 1853 1879 1308 2262 8794 1229 1182 240697 220449 227573 219918 230976 222566 233197 229646 239482 229410 232677 241936 253159 249634 189061 2755 976 1347 916 1362 1213 1160 6265 712 1414 727 1672 1703 563 1452 1279 1476 1092 742 1761 958
N,N-Dimethyldecylamine 245 1591 1348 1023 1631 642 751 1277 1776 295 887 71 1240 232 1355 629 1671 550 8419 8654 5551 7251 6540 6476 8451 5739 7274 7707 6252 6380 8149 7557 6310 0 0 0 74 757 47 89 7 0 90 137 181 291 62 251 7 2786 461 130 10 67
ALPHA-N-ACETYL-GLUTAMINE 1444 0 1177 1429 684 152 1056 1075 620 1039 1046 587 680 1138 478 11 993 623 781 1251 1275 1359 673 978 799 770 1151 921 736 945 981 570 1554 0 0 0 8795 10022 9023 7227 6814 6306 6472 3005 9826 7194 8273 7782 9250 10819 7255 9262 6159 7271
Gly-Leu 266 1221 99 849 45 673 1619 223 497 794 25 385 1113 973 56 1077 1711 279 9142 8475 7384 7606 6042 6818 8459 8103 8443 7332 8369 7414 9898 9128 7674 0 0 0 1239 4858 4153 3936 2706 5205 2486 3452 5246 3413 3080 3969 6167 5949 3735 4366 5053 6570
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 14092 14969 14536 17601 16340 14654 15711 13949 15390 14842 17218 19658 16117 18085 17216 17780 18499 17806 305 245 453 326 529 0 390 716 205 538 486 599 353 249 414 0 427 202 277139 271320 269326 268107 300857 285911 281117 277945 274150 284598 273685 267701 284538 287250 269850 283022 286544 277597
Kynurenic acid 292 26 0 1203 8 831 63 6 249 769 0 236 288 16 886 35 103 990 0 0 285 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 8820 12307 11160 5848 5839 5789 7731 7690 7545 11928 14027 1902 4519 3408 4064 8373 8649 7395
N-Acetylglutamic acid 15379 11752 12168 12828 14280 14335 14055 10941 14114 12934 11822 11150 10826 11781 10747 9681 9950 11002 3645 4431 5001 5466 4249 5656 6510 4716 5704 5036 5464 5796 5226 5726 8100 0 0 190 11595 8770 7965 9900 9779 10324 9716 9967 12332 9653 10917 11504 10749 13862 9483 8541 13150 11525
5-Hydroxyindoleacetic acid 25407 23043 22556 26210 21863 26059 26941 27076 25449 26719 24825 29807 26402 28014 26522 26470 28948 22938 8674 11525 8478 8540 9828 9284 9183 10077 8695 8485 11137 10590 12231 9524 9753 0 0 0 43415 47158 45057 48026 48150 41747 48863 41821 42841 44071 46086 46066 42535 44997 49745 42794 48042 43922
5-Hydroxyindoleacetic acid; LC-tDDA; CE10 131 709 184 1213 510 721 1561 501 703 790 310 1155 863 898 1336 848 347 1607 1640 2631 1836 3038 2456 2874 3075 3198 3673 4362 2641 3570 4878 4695 3697 0 0 0 41439 42214 8857 38501 44497 7590 39646 38788 36892 34423 35743 34688 32219 35959 37022 33706 32047 37742
5-HYDROXYINDOLEACETATE 48 0 99 0 428 0 0 444 200 0 902 0 646 220 170 309 0 215 0 0 198 0 0 7 0 0 0 0 0 0 0 6 29 0 0 0 1741 2586 1770 1723 2018 1693 1463 1447 2059 1190 2158 2412 1522 1615 3156 2131 831 1246
N-Acetylmethionine 378 1019 76 0 513 742 285 1598 1292 483 391 1307 903 400 691 853 608 203 13254 9346 10481 6667 11004 11136 13702 12974 13104 12416 14274 12510 16272 15928 9939 0 0 0 7210 38616 34260 40326 43513 42593 37080 39305 39805 42523 40509 37381 40504 37174 35999 46403 35499 45905
DEET 1763 4318 2723 3301 2074 3795 5363 4100 5069 2216 1450 2676 1171 1040 2246 508 4150 1465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669 89 85 9636 1257 7053 8057 5696 11691 1087 10406 7334 5816 8636 5052 4466 4797 2266 7156 5475 4021
Methylhippuric acid 1408 1020 1170 205 1288 1059 3430 1957 95 635 775 97 2443 1180 555 1975 599 1606 79366 92197 94177 91318 104004 102545 110092 116483 112844 115733 118662 112038 144598 137274 95402 0 256 0 141425 148210 151800 156709 148812 144140 140195 155415 148265 142632 150120 143772 145787 140497 151143 134346 155265 150068
Methyl-hippuric acid; LC-tDDA; CE20 1363 2959 1181 1118 126 295 125 294 1719 1675 1696 926 2033 1512 1277 1386 1771 2010 0 0 0 311 202 0 0 0 0 277 0 0 268 0 192 0 0 0 6296 33706 33667 32708 33973 36466 35020 32997 33988 33034 32017 33940 32075 37874 32072 33687 33013 36440
4-Aminohippuric acid; AIF; CE30; MS2Dec 4575 3445 1764 3387 2938 2031 3006 3645 3013 4456 2555 4701 4262 3444 3743 3478 5418 2391 0 0 204 216 0 11 0 0 236 0 28 267 230 203 0 0 0 0 64715 916523 881852 859509 867614 887238 867807 873790 852571 871872 895627 894211 895085 913044 882350 914550 887127 883774
Caffeine 1823292 1964940 2145770 2242641 2413085 2490325 2675877 2692454 2612196 2716297 2706482 2856011 2856490 2796784 2912502 2881158 2944570 3022914 2734 2720 2550 2742 2419 2956 1799 1989 1843 3520 2208 1962 1853 2025 1679 0 0 0 644 3142 5607 3790 2948 5722 3582 3697 2461 3636 2296 3307 4033 3853 4240 4442 3676 5615
4-Hexylresorcinol 16400 18192 7202 30835 21721 21161 23454 17648 13661 19373 11147 20295 19856 21892 25553 22568 12438 21589 15104 9544 14415 13170 12433 10464 16415 17572 15567 16689 10712 15874 27994 20800 2726 1209 3170 3588 171114 23884 23935 18398 16776 4730 10474 21545 11320 23886 26411 19866 11988 23292 21874 13543 10440 26279
4-Hydroxyhippuric acid 3421 5503 3397 2742 3460 3082 2850 3111 4089 3603 3128 3719 3343 4734 4035 5073 2745 3811 0 0 0 0 348 0 198 190 0 0 0 204 0 0 0 0 0 0 23023 17981 19987 17315 19473 19601 16920 18197 17949 17510 19211 21538 15900 17629 17098 21952 20980 19981
Methyltyrosinate 966 635 1079 1940 3777 408 1379 2761 535 3538 2318 1369 1954 2179 1288 1285 1845 4867 101169 90411 94527 101018 94966 97815 102477 90407 97546 94857 87358 98137 96798 95755 75858 191 0 0 6245 28451 32651 35897 31917 32693 32436 27675 30962 33413 30034 28844 31924 30408 29341 24024 27641 33915
ortho-Chlorophenylpiperazine 17314 14607 17812 17667 18093 18884 20771 21314 15969 16603 17305 17428 17237 18504 13033 18201 14475 16465 226 0 0 187 0 449 0 0 216 0 0 0 6 175 0 0 222 0 1657 542 1436 1010 811 2039 3079 1485 1450 2250 1798 667 497 1299 1278 1813 1647 1695
Loliolide 11270 10492 10031 10543 9684 10750 11450 13018 10022 13133 10842 9071 11331 12323 11767 13896 13541 11394 15189 15954 17479 13634 18003 20712 19514 18438 17560 18934 18467 18212 16321 16826 13345 0 310 0 28704 32097 22942 25277 26074 23406 22658 24976 24588 27078 25238 21062 31881 32935 32365 20915 32478 28023
N-(n-octyl)-2-pyrrolidinone 11890 8184 11568 8179 15395 14053 11930 11099 9346 13536 14108 12842 11838 14450 12243 13404 14085 11302 2333 3224 4644 3170 1062 4158 4373 3965 3535 4063 4254 3410 6378 5502 3545 1322 1154 1182 11174 5732 9158 9544 6804 7879 4458 7628 7451 9314 10319 7482 3214 9351 8219 11616 4754 11366
Ecgonine-methyl-ester (EME) 2543 644 5571 1929 1451 2474 3472 6220 6090 2528 1189 4259 4695 1316 5614 4640 6631 4234 267 0 0 194 301 0 0 0 203 0 285 0 543 274 0 26 8 352 13731 10526 16512 16704 12256 22670 12549 15322 13068 14488 16288 16235 28489 17279 11807 15269 17564 14640
N-Methyldodecylamine 20857 21671 20656 19666 17042 19511 21525 21038 21180 21014 15665 23123 20752 16188 17825 17875 16080 19792 7 0 22 31 0 0 38 0 0 64 0 9 21 18 73 7 12 12 9148 9282 9570 11020 11183 8201 8084 8377 9374 9634 7278 11759 9353 9051 8663 7764 11596 6575
N,N-Dimethyldecylamine oxide 610 546 368 255 88 831 502 563 70 434 592 215 503 39 466 431 263 247 23213 16858 19608 20483 19670 20787 22992 21324 20476 20200 19574 16724 21108 17678 15136 0 0 0 530 484 499 162 377 838 699 393 399 777 173 172 245 298 190 579 418 542
Diphenylphosphine oxide 0 754 37 0 0 0 800 7 849 0 0 200 627 186 0 24 666 1005 11445 10734 14845 11585 11988 11946 13859 12648 12611 11308 10863 10649 14266 15446 12467 0 0 242 0 0 0 0 0 0 367 0 450 255 0 216 376 0 0 34 243 0
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 906 573 153 528 561 395 1880 2090 2054 68 315 14 435 160 1327 2568 1455 214 0 0 0 204 0 0 0 0 0 0 0 0 0 0 0 240 363 218 2895 10501 21943 21749 22946 10485 10548 24666 10347 14583 241313 23329 27303 26963 11156 26597 17081 20347
Alanyl-Leucine; AIF; CE10; MS2Dec 3366 1516 753 1989 1179 1035 1392 2100 1434 621 1787 1812 1708 2144 1329 1187 2021 1274 2502 1362 1665 2593 3638 2696 2326 919 2994 3546 3308 3034 3210 3184 3045 0 0 0 2883 1908 10365 7498 10557 14707 6399 8252 5747 2365 10324 15994 7768 7217 13755 4345 15242 11951
Assymetrical dimethylarginine 46660 42426 43063 43857 45711 37855 37601 42119 39569 38149 38790 41769 43084 41502 41910 44732 48598 59066 1081 836 943 779 747 1239 1314 848 917 2261 1423 848 1021 1733 5413 0 0 0 843604 910503 892889 879817 847932 867338 866852 817473 879514 800472 787539 846898 836513 827586 812828 846869 812188 797908
Ala-Leu 1215 3882 2583 620 804 2391 587 189 357 1513 2219 5060 2673 2357 1960 1249 2210 703 183 87 197 56 1505 67 291 1777 2000 89 43 137 269 120 43 0 0 0 18093 8414 2897 8852 13089 11144 12590 10515 9006 10321 15639 3918 5287 3236 1306 6450 9229 11623
SPERMINE 9436 5081 3421 2122 1426 1946 1413 1202 2037 1451 1870 1181 544 1017 1269 1318 922 992 475962 342566 388279 414749 452684 475068 634146 580450 613145 651031 643966 644578 746538 677787 502728 3339 2082 1627 119412 93520 100455 89996 86283 97472 98456 101761 98109 94550 104662 106007 105506 110592 105499 103123 103806 92289
ACETYL-CARNITINE 3401574 3308855 3419588 3320584 3376194 3307182 3278537 3299168 3246627 3236927 3188939 3265962 3250450 3160536 3173241 3147973 3198863 3136720 510673 476882 489868 487128 493526 488623 494943 497341 490686 486885 480022 497285 509824 505437 534750 0 0 0 113994 93170 95861 89888 89296 82401 91048 91267 92381 87892 90102 85024 93749 77935 90630 116526 88271 87680
N6-(DELTA2-ISOPENTENYL)-ADENINE 356 182 943 164 2030 309 1327 583 2667 1324 319 1576 416 321 1433 1638 2037 1128 3633 3107 4012 5287 4262 4092 3428 3174 4778 4455 3508 2638 2784 2989 2288 0 0 0 3179 11315 8813 10517 11058 9231 10528 13596 10196 13342 7832 11413 11474 12661 10465 8684 9849 8684
Tryptophan 4465116 4635384 4631805 4646086 4792622 4772878 4796013 4723625 4775857 4773948 4819642 4866898 4854174 4835370 4877410 4863034 4899718 4990466 543944 2678741 2617347 542964 593379 2699826 2972552 581783 641642 2899062 2914566 709348 3140182 671036 2365902 0 155 0 537362 5191630 5062649 4931986 4878403 4834398 5112374 4944403 5019831 4951078 4863054 4956066 4990525 5029902 4909916 4866854 4924610 4961222
N-(CINNAMOYL)GLYCINE 1246 2267 2010 1951 2616 3764 3777 1665 2883 1338 2374 3050 1641 3146 3567 3044 4617 2005 267 252 0 0 491 245 469 0 0 238 0 0 269 0 0 0 0 0 178787 184165 186732 172559 168920 176592 183556 181421 162281 168054 164720 171007 177684 176490 166424 167025 173234 158534
N-Acetylphenylalanine 996 2357 2711 3631 1723 2375 3766 3277 1783 1442 3524 4322 2843 3114 2072 2724 2345 3553 11201 13200 11948 14705 14114 14035 21153 18531 16976 14624 17666 18695 20576 21873 12684 0 0 7 21858 95004 96444 89999 88534 97325 93337 100472 93967 94374 97625 92279 81860 90126 87098 95411 97226 92942
Benzoylcholine 36182 53341 44357 47543 55508 41852 37755 49555 43959 40188 42693 46128 51132 41159 48632 42495 46018 40859 1643 1030 558 1856 1998 453 292 2446 752 1853 2615 691 4919 2330 1027 5280 4311 4867 37286 43154 43489 48825 47093 41364 39547 49072 50758 42673 38357 45168 42154 43249 44492 39595 49122 40305
KYNURENINE 112937 131662 126771 127224 138928 121749 121908 145005 137942 137173 142389 147912 143273 142108 149947 125706 141878 139895 22485 25495 22882 22745 24264 22894 28014 25665 25610 28366 26339 28132 25723 25128 24222 0 0 0 236719 243708 250902 246088 215777 254023 242702 239606 244343 239967 224813 234826 232921 218771 242733 236919 243112 226067
Pilocarpine 7733 6484 1108 3703 4304 9601 3280 7362 6294 2016 3746 3347 4004 4760 9462 6876 1217 3468 421 538 220 981 1279 666 3050 1393 1318 745 3620 761 672 1011 958 195 0 0 20634 4195 3572 4024 3950 11881 29571 4167 17761 4104 3017 3587 3578 7715 23159 3899 19600 23830
IS_TRYPTOPHAN-2,4,5,6,7-D5 2669668 2728435 2773581 2813578 2884513 2935292 2927684 2976366 3024939 3000972 2973558 2963071 3029543 2970074 2991773 3015588 3048907 3051810 2394024 2419151 2415827 2348405 515993 2415583 2727168 2564493 2563842 2648315 2609391 592314 2895613 2744462 2191432 0 12 0 140867 1521596 1517053 1540354 1534178 1549374 1547346 1534892 1527928 1546254 1511710 1543660 1553476 1582387 1550314 1551182 1509047 1529500
Cyclo(Leu-Pro) 22849 28248 29078 32689 32101 31647 28153 36307 36144 41763 36549 35567 38887 36236 40328 43843 45432 44263 36021 33829 34967 34873 30196 35982 35896 27076 29844 32294 33404 32339 35435 34701 22163 0 0 0 11426 12783 11414 12026 14985 20864 15792 10537 12418 12263 14569 12534 11087 4794 12637 12824 11921 12462
1,3-Diphenylguanidine 37210 41620 20350 44372 42691 44798 33702 35878 42175 38390 47163 41780 40042 26288 35229 46246 37856 51254 225 0 310 0 0 229 445 0 0 0 0 0 198 0 0 0 0 0 20026 2049 14570 17928 3591 2373 4266 12415 12510 12281 15555 2935 2490 16113 3034 20463 15132 19919
N,N-Dimethyldodecylamine 530 1557 1000 1483 1734 1174 561 548 1080 294 4573 2359 790 1041 1025 1611 2219 582 15675 13899 16192 14670 14256 15608 17278 15306 15657 12917 13138 12928 12446 11962 12229 3611 4075 4960 3196 2436 1066 1683 1715 1126 1897 2184 3669 1294 1380 863 1733 1555 1524 1061 2450 1155
Ethyl 3-(N-butylacetamido)propionate 31882 22993 26780 34533 24177 33731 25369 25549 29205 28118 30388 27908 30355 34525 32991 34592 33322 32104 65736 60877 62057 60337 63172 64252 64243 68922 66481 67401 65552 78138 77854 72523 71236 61395 76579 71817 19773 18192 15419 12638 11973 10376 16973 16234 15759 16535 14180 17416 15183 14937 14275 15733 13162 13527
PROPIONYLCARNITINE 962319 951578 950863 913189 938015 907255 936377 916054 954365 900820 927318 904776 932299 888950 898753 909916 911403 904066 836994 865841 822506 877560 862101 853884 903501 890941 894886 899531 894728 920312 991663 914458 675634 501 1176 315 860562 863071 836447 838163 849291 850453 842008 846084 847192 869424 859858 850943 840386 864932 841889 851951 848822 863066
N-Acetyl-5-hydroxytryptamine 243 3693 2689 612 4791 1925 1716 2116 1400 691 714 1505 938 1870 7060 8736 978 7475 106513 106393 89999 98736 96633 104752 99891 96444 99196 92401 94810 103351 102522 90766 78922 0 0 0 21019 4779 4313 4065 3336 4063 4506 3759 4828 5072 3869 4465 3985 4207 4703 8311 4260 4918
Serylleucine 1486 209 473 415 202 239 1173 500 311 192 1408 373 237 865 440 282 127 191 4016 2937 2071 3745 3432 4495 3664 5115 3205 4029 4776 4087 4259 2599 3467 0 0 0 28762 1446 3473 1804 2639 3345 3354 1746 3283 1561 6802 4021 6623 1567 2483 2800 2699 3868
4-Nonylphenol 52 265 714 139 111 234 627 829 223 330 108 31 307 1254 1711 540 796 260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193 596 1627 1436 170 1384 111 169 154 665 259 678 201 487 610 525 783 325
4,6-Di-tert-butyl-m-cresol 3030 2942 3768 3809 4938 3698 4328 1357 4669 4959 4811 5604 2886 6277 6152 3738 7270 5645 37 0 0 0 260 33 0 275 226 0 0 0 0 0 0 403 47 293 5517 3187 3441 3736 4909 5025 5351 2387 5971 7217 3746 5616 4036 2177 3994 4382 5486 3410
PANTOTHENIC ACID 4988 30120 31587 4076 33104 4906 3693 34766 38200 6528 36993 39754 41631 39553 40919 37952 37851 32968 1784933 1595541 1712937 1693063 1655364 1539234 1957858 1831689 1782196 1773711 1654555 1786358 2131575 1938381 944911 0 0 0 800318 76159 82984 62048 64451 61755 73246 73316 79939 72108 824456 76743 80703 64591 66615 99764 77218 91725
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline 736 401 168 862 1952 1038 1409 1325 1801 993 1373 1431 1954 1906 559 2026 1530 882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6532 1432 391 2738 323 2437 2223 1666 2665 1844 245 1271 1355 1251 1762 1601 2216 1577
Diethyl-phthalate 262280 315575 314118 321570 279502 373836 361202 322000 336819 393802 391643 358828 391771 327355 401107 390096 373350 399054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65 192 129199 75705 74598 77310 86215 79040 77858 74106 71324 79110 74796 80272 76255 80657 76082 73145 71705 79472
Mono-iso-butyl phthalate 13907 8853 14297 11500 12806 7592 10815 15847 17827 21740 14115 14513 5347 14315 11841 12046 13321 14569 2405 2238 2044 3035 1996 2935 2905 2163 2248 2100 2068 1826 2450 1956 1465 0 628 592 68775 50368 61106 47139 43980 49445 59350 59932 37587 57661 63685 71214 62597 53394 51870 54260 65241 53170
N-Acetyl-tyrosine; LC-tDDA; CE30 1491 587 357 0 606 973 2284 1144 516 2569 2313 1764 391 252 741 1948 945 968 16310 17477 17064 19815 19030 22018 25477 27737 23261 23317 24524 30017 31019 29197 20153 0 0 0 7398 44519 47435 41663 45448 41883 46079 38397 44054 45013 47393 38386 38344 38761 38347 44416 37856 43078
4-Hydroxybenzoylcholine 45031 70008 28480 44028 69662 31560 39426 28613 87722 64666 27105 34541 46910 83989 30757 39430 57862 27568 24250 32653 61006 66589 47093 40519 62360 43049 30404 64760 68576 73807 57758 28712 39541 41827 28969 15590 71620 15220 65639 22088 56275 34981 55049 35099 60973 14909 81935 85037 92017 57559 77766 53458 28274 58548
Dicyclohexylurea 1474 1380 1420 1687 2402 2277 1922 2464 1884 2268 1033 2763 1830 2089 3528 2537 1445 1600 580 480 286 219 121 66 501 278 581 345 388 179 749 189 577 1079 1097 380 1700 2949 2076 1611 2450 1641 2455 2046 3306 3745 2563 1556 1944 2155 1452 3283 2645 4128
L-(+)-Ergothioneine 395 819 209 417 206 248 261 54 627 183 185 643 754 0 1204 286 613 51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2206 569 1880 410 1983 136 1337 2461 298 102 268 365 441 58 1207 310 45 365
N,N-Dimethyldodecylamine N-oxide 73060 66883 67117 68312 64502 69319 70509 70297 65649 59340 68997 67931 64033 65360 70322 68827 63553 63209 912 1033 1565 3805 3353 5708 3828 7594 5180 10333 5668 6705 11602 13121 4742 50 9 54 37889 38020 32908 33557 31202 34740 28395 26170 22007 24746 22867 19044 17760 18934 18787 18787 19166 20644
Lauryldimethylamine Oxide 45212 39133 44652 47071 41862 45162 45060 52711 48611 47429 49806 47408 46278 44327 40526 49224 45175 45118 9 0 0 0 0 0 157 0 0 23 190 7 40 279 169 185 9 0 15697 12151 10341 13628 13376 12230 10576 8276 9674 11927 12353 9784 11164 10935 8420 12626 12556 12058
7-Diethylamino-4-methylcoumarin 188 6 100 713 218 0 420 969 13 791 928 230 660 82 417 401 972 345 208 0 0 0 0 0 0 0 0 0 0 292 0 0 0 6 0 0 557 1357 0 152 160 483 0 280 0 0 0 35 585 0 12 164 0 205
Isobutyryl-carnitine; LC-tDDA; CE10 585535 573745 602990 584512 598707 609623 630105 622647 653646 620743 627706 645003 645880 638190 623212 633518 654812 634190 2352068 2296387 2361568 2306841 2281005 2312407 2362268 2262442 2254334 2232676 2260309 2237494 2336049 2354494 1717130 0 0 0 6750257 636411 685007 599880 620812 582586 637592 622689 628153 648974 919510 636296 629502 564861 600580 719100 625803 656377
Butyryl-carnitine; AIF; CE30; CorrDec 588440 107258 620969 584528 624626 101208 87047 100571 100784 629326 639733 653270 127837 125805 626166 644236 660911 640946 2353340 2299175 2361016 2306841 2281005 2312407 2362268 2265990 2261039 2232681 2260309 2252335 2336049 2354494 1718564 0 0 0 3318222 396982 352280 390185 399667 387002 407346 394622 408242 405348 480633 405206 398186 368219 386560 348454 402891 402819
Butyryl-carnitine; AIF; CE10; MS2Dec 500296 509080 559188 69998 72965 73410 127569 568338 75067 77904 74805 81902 569194 554810 617936 552997 571078 577931 91950 85881 84943 87068 84346 72854 74704 73652 85791 75643 81041 71916 84930 79955 63810 708 880 292 30176946 29061050 29044148 28509286 28735958 28734884 28631926 28471186 28405778 28634586 29094370 28639138 28440432 28417768 28534844 28453058 28560772 28412292
Walleminone 229 89 9 601 247 671 1996 1253 1566 551 163 0 1012 36 401 1182 315 1386 0 0 0 0 185 0 6 0 0 0 0 0 0 0 186 0 0 200 2044 5757 1701 2482 1457 856 2933 1076 2381 970 2808 3774 1273 4323 3228 904 2853 2141
LID_235.1805_10.1 9278 11403 12554 11887 12192 11232 9768 13021 11848 11402 11254 9506 10055 14394 11421 10116 12436 9476 52 10 48 0 0 20 126 7 11 15 8 49 51 33 101 0 0 0 165 1452 1184 1163 707 123 507 1575 60 12 1611 1332 309 974 1893 965 201 679
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine 101040 94975 98526 100011 101076 101526 99954 103630 94854 94055 87272 100773 93170 99122 100032 89586 99207 91671 0 0 0 0 6 0 0 6 0 202 0 196 0 0 0 0 0 0 101300 112123 91064 91446 94569 90048 83879 89021 94854 94108 92289 92678 94684 97517 95199 93179 95028 83734
Mefenamic acid 126590 138968 142829 155667 145220 163830 153136 168532 157126 165273 178997 171551 182603 166268 163596 179207 168428 169788 8908 9253 7422 8690 8321 7834 9013 8186 8517 10384 7794 8549 7681 9214 6705 0 0 0 34306 28234 32689 31963 31313 26915 32687 32724 28967 27146 31434 29575 30776 28250 30616 34390 28547 29750
PANTOTHENATE 5480 5783 6732 4491 5716 1361 5050 4540 5383 6133 6383 5066 6052 5206 5518 5728 6874 7198 468308 1428384 476910 436401 459870 403365 463693 457416 438025 426871 1305770 1325114 378446 426409 202468 0 0 0 162627 22401 19706 139655 137992 132844 23052 113665 24617 21478 123327 24212 24850 119722 20910 16963 120662 113503
dimethyl(tetradecyl)amine 14350 12796 11188 10288 8858 11389 10707 11574 10509 10501 11018 9977 9955 11776 10444 10367 9737 8010 0 0 272 0 0 0 0 0 0 0 8 0 0 0 0 238 0 0 15081 14566 11703 13323 9930 9194 8997 9790 9643 10454 6194 8721 5548 9673 6484 9049 8686 8744
LUMICHROME 259 522 937 1075 859 539 415 950 595 1272 573 680 1032 1173 872 1874 1130 1718 109300 107877 101016 105998 106635 97807 105281 92270 104534 105403 83285 97534 91694 96187 63748 0 0 0 2439 1961 759 845 1292 2643 871 1735 550 1370 417 51 1774 89 700 101 1374 1240
N-ACETYLGALACTOSAMINE 184 577 544 8 580 193 732 492 593 1003 288 621 444 1278 0 759 519 1115 10354 9022 8120 11332 10182 9781 8786 8671 9428 11907 9488 8624 11569 9403 9879 0 7 0 3066 4069 2740 3851 6015 4184 2619 3316 3037 2959 2236 2131 4129 2233 4957 3692 1945 3388
N-lauroylethanolamine 9362 9917 11909 8794 9369 10942 10859 15362 10711 12769 11557 12042 13245 13817 16750 13888 13378 13393 9470 8938 11462 8815 11084 9217 9771 9067 8935 8707 7918 7509 6803 8958 4959 1933 1910 2422 12587 11156 10312 13978 12915 11802 13272 14926 11925 10305 13010 11987 10871 11783 10350 10915 11716 10506
BIOTIN 915 1264 1168 328 496 234 7 0 1696 229 1265 461 274 495 264 974 34 235 11259 15979 14756 14133 17398 18287 21050 20514 20391 17647 19767 21609 24051 22058 13396 217 0 208 25972 22621 20748 5585 5022 2736 3416 4539 22838 19540 19698 4509 24658 3918 21475 19429 15169 5738
Leucyl-leucine; LC-tDDA; CE10 4353 2324 1171 2989 3394 755 1727 1323 1580 3219 1386 1514 2320 3112 597 1168 2085 3317 1534 2328 2008 2653 2959 3129 2092 2178 2569 2940 2357 2372 3274 2991 2065 0 6 0 11194 12509 8694 11376 10500 11549 13576 10778 9768 10233 10439 8799 2756 10309 2524 9250 10490 11816
N1-ACETYLSPERMINE 0 0 0 265 0 0 0 0 0 205 239 213 0 7 0 0 221 0 993 1289 1573 1780 2216 3058 1094 1356 1130 1269 1159 1099 1089 1094 677 0 0 0 4626 2350 1363 1825 507 411 2797 428 788 2523 3536 250 978 3593 2522 838 2198 2025
Valeryl-carnitine; AIF; CE30; CorrDec 565897 43238 572240 56752 77364 93730 69622 85065 68286 73399 75269 85881 105500 53243 109722 574907 547039 539962 23920 23352 21836 23118 25998 24230 26898 22404 22809 23343 24527 23955 22418 26837 16833 0 0 0 479083 538772 573042 609971 614406 539396 529468 574928 549438 540188 552252 575115 520006 561355 511896 523360 514875 493409
Indole-3-acetyl-L-alanine 496 397 788 1073 926 1851 764 0 835 1089 78 1103 924 1684 932 787 419 539 0 0 0 0 0 0 0 0 425 0 0 0 0 46 0 0 0 0 139219 145428 144378 155367 139826 141223 137837 121636 137849 144168 139487 134848 139871 159298 130321 138849 145956 150313
N-ACETYLTRYPTOPHAN 2234 1842 3212 2907 3398 2802 2467 3073 2384 2774 2813 3027 2916 2182 2604 2367 2818 2745 37363 41545 41084 47235 51401 52962 54644 55098 55810 55472 51342 62546 62078 69733 40703 0 0 205 75371 72888 80152 71843 78006 74907 80020 81523 75894 77654 70821 78266 76867 75060 75905 77425 75949 66672
lenticin 973166 1061840 1145840 1177614 1245741 1302145 1395095 1430462 1432053 1482459 1514659 1488784 1609784 1537273 1536792 1622146 1633587 1599502 5940 6340 7119 5826 6382 6589 6515 6535 6022 7463 8533 6319 5897 6442 3950 0 0 0 112337 1130769 1116412 1093123 1123378 1115656 1112014 1092452 1111372 1091719 1105743 1088633 1107799 1091130 1105596 1097061 1133967 1134312
Gamma-glutamylcysteine 0 191 0 0 0 203 0 0 26 0 0 0 701 0 0 0 0 0 1998 2683 3027 2761 2981 2940 2576 2517 2183 1572 2180 2265 2106 2002 2842 0 0 0 70 0 194 374 171 1345 160 1346 442 944 954 274 292 0 168 438 35 919
Lidocaine-N-Oxide 223 0 0 236 20 0 620 542 0 82 450 514 123 43 216 690 489 415 0 0 0 210 0 0 10 0 0 0 0 0 0 0 0 0 0 0 2334 1852 2134 3773 2825 3391 3583 986 2779 950 2891 4335 1420 3801 1084 1113 442 4320
cordycepin 2249 1466 1634 998 10 0 1270 403 84 2465 1107 1461 948 434 1123 540 2649 1019 1486 799 1160 992 222 645 1091 842 694 701 1286 729 925 1334 3543 0 0 0 1932 11103 1848 8371 10520 2435 9381 11501 8416 9050 6430 7566 12444 6729 7526 11608 7144 11444
1-Dodecyl-2-pyrrolidinone 150623 151242 167166 182285 153991 148348 164182 147340 145377 177830 152089 173367 147027 152516 169355 187539 166536 146595 208 6 0 0 0 0 0 0 0 0 0 0 0 219 0 0 0 0 189341 138827 163907 142520 146080 160813 140284 146056 161984 169049 169341 109717 166059 158816 146235 122311 137830 157789
Daidzein 0 0 233 0 307 0 271 222 0 0 0 0 0 0 0 0 0 0 0 192 0 8 0 189 0 0 0 0 0 0 0 0 0 0 202 0 18610 18215 20233 18995 20851 19368 19744 19764 17386 15677 18056 17260 19913 17648 23029 20352 19075 19075
C10-homoserine lactone 8569 6765 8583 10339 9627 14313 7208 9417 7917 3477 7314 11084 7054 9394 7210 12278 10787 9316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821 5436 5109 5806 1921 5528 4598 5319 2467 3395 3979 3485 4729 4477 1939 3446 3840 4016
sn-Glycero-3-phosphocholine 11655 16485 14196 16870 15132 18478 4316 18384 17840 15674 3838 4918 14329 17277 4392 14831 15146 16824 9087 14338 6976 7057 14337 6946 6833 7134 4169 6658 5810 7668 15000 6510 6495 0 0 0 75709 76042 70429 64484 65994 62078 75619 62811 67186 63405 67666 69068 73943 62945 60744 66363 70498 65384
Hexanoyl-L-Carnitine 12182 13257 9081 9445 9557 10325 11800 17892 12107 11516 13359 10252 16957 14487 13049 14637 10939 14047 3648 5415 3334 4395 3178 2549 3880 3397 4579 1134 4407 5198 4738 3648 2442 0 0 0 422664 472625 448832 467390 491279 473265 445512 473700 457579 460615 471734 493137 461287 474025 459939 455199 464823 486320
Hexanoyl-carnitine; AIF; CE30; CorrDec 5579 4668 5358 5808 6836 6506 6437 4490 7528 6454 4715 7658 4901 7109 7455 4152 6895 6058 79 129 19 62 60 136 75 236 84 47 68 107 188 78 96 0 0 0 333770 344676 347844 366958 355875 363237 350648 337288 336272 335858 353715 367468 341720 355203 348789 352639 335050 352517
gamma-Glutamylleucine 57991 54279 65233 56344 53687 58773 56242 58294 56452 61025 60103 58438 55262 63400 58682 60240 65909 67445 146744 153966 168595 163709 174346 172405 188855 191530 195512 191889 204847 204128 227786 220732 177779 0 0 0 15658 426464 400766 406726 419930 413862 408317 398139 402867 390579 412935 403226 405510 410094 403314 399742 399720 406598
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide [IIN-based on: CCMSLIB00000845102] 3416 2602 540 3695 930 2066 1039 199 2402 2638 1348 2401 2130 2446 1576 1715 2847 3217 499 7 89 1440 133 1229 949 31 165 56 742 16 505 1020 391 0 29 234 4247 179692 167520 174943 170588 174121 172199 175628 178073 170789 172621 159389 167358 157836 181898 168366 161810 168087
Tramadol 85918 89572 89362 88168 95687 91292 81301 94566 92042 85567 80506 89392 84601 77673 86279 88508 85791 90697 0 0 0 0 0 0 6 0 204 0 0 0 0 0 0 0 0 0 1258 726 1115 223 183 973 2462 232 689 1152 140 240 1717 645 272 402 242 513
THIAMINE 1221 1919 1286 1838 2078 2131 1165 1379 922 652 1159 1139 1310 979 204 872 248 7 6490 8337 10755 9744 15135 11261 10240 11752 10477 10690 12164 19631 25005 20361 18470 24757 21487 23026 1833 2171 3107 3480 3141 2391 3462 4189 3531 5621 3557 3634 4583 1880 3459 3773 3381 3005
Phenylacetylglutamine 13 1386 579 1031 554 1628 875 853 1292 2142 1067 1782 649 251 1254 493 975 1572 8366 6177 1458 5519 5499 8397 2407 6778 10889 5008 7952 4412 5886 6530 2456 1496 109 564 103401 694651 871163 833432 866563 835102 852472 836591 844083 825833 828704 807651 801068 812665 835370 772363 811199 805079
PHENYLACETYL-GLUTAMINE 724 651 2057 194 119 1628 96 214 1292 914 1092 1048 1536 1245 71 89 975 1572 8366 1781 11585 5519 1337 8397 9350 1558 4347 6069 7952 4412 5886 6530 2456 1496 1256 564 833037 127619 143073 124488 127455 152789 142519 121236 135050 134811 828704 124175 130213 117127 140028 149967 134112 127881
ATENOLOL 119731 121852 118261 131476 129739 129948 132926 136227 134329 143236 154599 142718 142701 143336 152295 149394 141421 145917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354 1283 1352 2990 247 3147 1157 7059 3946 1406 217 1965 3342 5403 1623 4086 642 3863
Tri-N-butyl phosphate 465249 438616 423700 421822 425371 401685 429011 413829 419442 395695 405492 397990 407955 362034 370389 382378 361760 370672 28726 29918 30617 30072 30991 29743 27641 29505 26214 25524 24295 22861 27711 25351 18835 2865 3427 2899 31461 25466 29137 30465 25122 25298 33449 27343 28060 26035 23736 33094 26641 23658 23836 25639 26139 21889
Adenosine 1736 1547 1561 2504 2255 1845 1211 1527 1375 3497 1049 1244 841 2397 1378 713 3462 1511 196468 159125 171784 169484 174575 168061 164218 165703 172892 177626 192190 180403 170525 164073 145426 196 0 684 82706 70753 72760 75498 80237 72503 73359 74526 71456 72704 73241 72412 77430 69553 70173 73464 75209 77041
Atenolol acid 64211 62098 65067 65471 65032 70197 71619 66952 69115 70243 68324 72343 67592 69043 70198 73052 73330 75346 0 203 0 0 270 0 0 0 0 0 0 209 0 0 0 191 0 0 14795 1956 1502 1337 1462 2187 1719 1786 2122 1478 1481 2157 1732 1422 2078 3736 2271 17156
INOSINE 265 1198 771 152 13 838 0 1748 783 1259 7 229 390 449 13 635 48 257 12186 12499 12732 12295 10855 11778 13394 11188 16126 14117 14632 11637 13963 16271 12458 0 0 0 9477 9067 9345 10835 11831 11221 7459 10357 10780 11869 9253 3185 6494 1456 8572 10855 2626 10325
h_60_epimethendiol 13208 13366 16048 14516 15347 14502 11318 12989 13185 9383 13969 11791 15926 12475 19834 12944 13212 14111 2423 2424 1837 1316 1006 1445 2019 1074 1483 1568 891 6 633 487 210 0 0 0 15 479 0 313 0 0 417 348 0 858 357 0 268 8 61 0 0 13
Genistein 248 0 209 0 0 0 0 247 0 200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6266 4628 4793 6569 8035 5118 4256 4571 5875 5952 3821 5594 6052 5242 5974 3683 4897 3201
Aloe-emodin 48744 47811 38941 43128 39640 37365 40926 41934 39165 34751 41974 40439 37205 38182 38030 40104 40689 41640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17beta-Trenbolone 90 298 484 25 0 69 0 0 667 88 130 665 0 36 206 1394 209 84 0 0 0 0 271 0 0 0 0 0 0 0 234 0 0 0 0 0 1454 795 2647 1909 610 9372 620 1295 5258 338 3499 552 422 3015 2109 2465 6272 3059
5,6-Benzoflavone 609 889 199 0 0 35 614 240 0 308 0 8 0 212 0 0 0 252 6302 4553 4314 4846 5934 4193 5790 4057 4771 5197 5941 4254 5744 4691 4581 0 196 0 372 515 722 8 0 21 14 0 0 379 124 425 7 0 0 0 58 261
Lauryldiethanolamine 326078 313545 321891 328594 309713 308527 329073 307008 313718 311209 312379 295478 296266 309538 295497 296019 297698 287624 6623 6432 10404 22790 19829 40417 26980 50652 34229 74367 36713 35564 75014 82021 38087 124 103 114 164736 172355 169669 160289 160578 157081 137147 121491 113542 106235 91667 85914 76876 74617 75183 73546 71046 67193
Glutaryl-carnitine; AIF; CE30; MS2Dec 6686 7814 9359 10542 10709 11079 13261 9204 9138 16851 13040 13326 12891 9187 12401 9468 10519 11938 85 98 111 653 18 37 562 69 0 38 636 216 74 202 15 0 0 0 331457 304963 301120 292732 290477 291000 288761 286599 293496 296678 297506 300430 294031 300272 279638 289156 300626 299674
Triphenylphosphine oxide 121069 105630 114547 106607 97952 100588 116047 111725 97877 103051 107172 96230 95571 102162 104540 100810 96881 104304 14385 13292 12012 17739 15278 16345 16892 16196 16316 16252 15552 15552 19409 16493 14526 17217 15090 15612 223073 123950 118928 113187 99548 97453 94699 97401 97299 97190 96966 95774 93093 90554 98677 88159 85099 90084
Diisobutyl phthalate 116322 100319 101120 108600 105366 110957 140576 100090 103118 106062 96430 113737 106667 116350 99442 109458 111464 108118 1987 268 1694 1428 1159 1766 491 431 4405 4261 5618 3050 2038 6784 2535 6197 2444 11724 77553 46165 46022 23117 104728 117378 110636 129168 140668 158867 103317 106327 60758 21975 46282 57334 70400 71901
Di-n-butyl phthalate 35496 37107 40038 38944 41018 39731 40347 35766 32991 38109 37800 36727 43403 38515 42218 39358 42497 34306 1336 1857 306 1554 1458 1325 1551 2271 1464 851 1277 1148 2016 2448 3026 4279 3761 10062 147238 88036 80338 81082 110247 105353 100425 21387 68861 91579 34434 138453 21332 22404 121515 33401 35113 94047
Dibutylphthalate 29256 128859 86689 46585 109295 80983 114120 158875 112044 115402 93994 50354 113106 117350 234314 19065 86195 49763 1350 1133 1113 7616 6353 8420 1532 1386 1457 2916 2093 851 549 2062 5520 10003 1257 17397 53171 164892 45966 58325 121065 122061 173039 22886 58033 79185 56636 127009 158361 212404 22652 154923 135918 250569
Dibutyl phthalate 92203 103013 139626 103303 93709 103742 100315 90104 103843 95809 164305 103319 144826 118939 104702 112751 81682 115961 77391 69512 61705 69613 64713 69122 71140 70352 59662 62693 59003 51457 53945 52997 46139 4595 4231 5433 75595 22311 22403 31933 68356 21870 33211 21692 80466 22602 22937 20810 21587 69574 85603 21210 46615 48080
?-linolenic acid 905 1283 1363 1821 2276 2396 691 42 995 1951 255 354 154 951 1217 512 1015 459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1128 2388 320 397 1125 2506 139 1440 1818 2102 102 2165 956 500 197 127 929 1962
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 219 955 450 837 454 1152 165 0 1529 879 8 2647 1270 733 1460 521 621 1290 6 407 335 24 635 7 7 0 274 7 774 639 524 407 59 0 0 0 1892 342 3157 2058 890 972 1732 1923 1497 1226 159 175 1153 501 712 824 159 385
ASP-PHE 1829 1153 1388 1651 762 1422 1346 255 1973 1199 861 796 913 2666 1993 542 1156 1920 1240 411 32 36 9 345 11 625 354 185 62 62 80 43 0 0 0 0 12771 165429 167841 172246 160693 152003 155828 155030 158786 166181 165138 154913 159479 164235 172170 163224 168465 162307
1-Methyladenosine 42004 36276 39089 39290 40566 39379 43608 38462 43203 37308 35098 44321 40937 40934 45564 36475 41708 42166 1226 1722 1313 860 742 1380 912 1334 736 225 1153 988 609 1199 1687 0 0 0 15533 24380 7213 8010 9170 14029 11079 16953 33798 12231 11278 13898 11585 23043 13134 6742 21793 21835
N6-Methyladenosine 5860 5357 3709 6749 3578 2768 8000 5121 4639 4575 4486 4319 5177 3605 3773 5641 5033 5636 92 204 227 274 349 0 552 206 198 399 125 452 181 0 1757 0 0 0 34121 41330 36315 29914 32673 36020 33894 41237 38007 28827 34002 33849 31935 32835 30840 31145 32793 30770
2-O-Methyladenosine 671 738 1001 2907 202 653 606 2200 1096 1901 1276 1434 1643 1929 520 2068 3454 1950 4398 6281 5417 3425 5545 6377 5586 3284 4172 3642 5385 5397 4943 4532 0 0 0 0 14712 5696 17055 5968 6363 7876 5965 3463 4209 10497 1643 5679 12179 4907 13639 2237 3449 16384
Guanosine 0 315 0 472 122 173 0 7 0 721 0 0 244 0 0 895 482 0 7388 7941 6890 8277 8113 7742 7966 9016 8788 7341 8975 8364 9350 8948 6910 0 0 0 9337 6610 8006 6050 6334 8392 6716 5950 5600 10327 8370 8310 6795 10955 7409 6927 5599 6838
Glycitein 0 0 0 74 0 0 0 0 0 280 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116910 121478 107098 101069 108254 109524 117337 119193 105516 109376 108956 108736 113451 107299 112025 115960 114282 103846
Diazepam 51579 45865 44758 46393 47083 48727 49034 50220 48088 43758 45637 50728 46325 48769 49012 48514 49870 45884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489 439 0 689 0 7 0 0 254 0 342 277 0 688 0 177 0 582
XANTHOSINE 926 186 515 29 485 208 1158 578 251 686 186 295 1032 729 219 714 520 810 16 123 10 350 10 241 15 141 12 20 0 0 23 166 0 0 0 0 38969 27123 33323 28727 29313 22999 27159 27522 28109 30413 26200 27038 26694 30065 26581 26515 31472 25739
GLYCEROL-MYRISTATE 0 0 0 398 0 0 7 10 0 6 237 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558 55 14 209 171 292 346 225 215 6 110 493 0 532 0 0 124 0
N-[3-(Dimethylamino)propyl]dodecanamide 13122 12948 11378 10429 10671 9340 11834 13568 11181 11456 12281 12965 10274 11050 10411 10737 10255 13385 0 0 30 0 38 9 83 7 416 22 8 114 27 10 41 0 6 39 8764 7129 7581 6308 6344 6783 7909 6577 6494 7350 7714 4780 5708 6375 8643 6344 5807 8729
N-Acetylcytidine 4481 4875 3994 5596 5263 4950 6151 6622 5419 5004 6662 4845 6695 6888 6696 6294 5326 6881 4010 3239 4939 2844 3607 5200 5552 6041 5753 5178 4953 5749 7003 4709 0 0 0 0 34727 396459 385909 374300 369450 360298 360477 372867 361404 364163 364460 375384 369148 383639 364527 375044 370986 375612
Piperine 309742 318519 323966 321758 318520 329858 323533 340488 328888 326820 340222 338663 330888 335204 337689 322067 327149 316002 0 288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342 1336 1019 9 784 556 884 999 1863 886 772 630 411 414 1395 325 26 1016
Octenoyl-carnitine; LC-tDDA; CE10 182986 197370 210666 202911 214439 208084 228950 228331 231887 214197 242231 211093 225282 228655 223936 215384 223107 227631 14523 14324 14735 13195 12803 11293 12278 13987 13680 13576 15160 16656 16723 16135 16758 0 0 0 3975049 4263772 4178286 4174744 4155282 4182726 4329712 4189008 4174052 4451228 4437160 4271764 4434467 4431306 4298669 4211704 4253248 4289422
Octenoyl-carnitine; LC-tDDA; CE30 985507 1024537 1056957 1103413 1070286 1076410 1103589 1122969 1143502 1178933 1135688 1182022 1171767 1150848 1202106 1189481 1174405 1192112 8 0 97 0 0 0 0 313 0 0 0 94 0 246 0 0 0 0 30003524 30368010 30546498 30400556 30547762 30643680 30392758 31011526 30656042 30630548 30457894 30593322 30577158 30501064 30423142 30594456 30352616 30076484
OCTANOYLCARNITINE 18849 18722 21617 21583 19167 20834 20653 24616 17529 20942 25182 22231 19517 20591 24488 21062 21731 24706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2102417 2166262 2141518 2154834 2132520 2205320 2183950 2195377 2134398 2185527 2190710 2167268 2172515 2157270 2185494 2180316 2190172 2144068
Lauryl diethanolamide 21396 24690 30358 27494 32894 35618 24910 31387 30354 32543 32936 33016 36338 32131 32836 31928 32532 34497 34146 40502 33149 37406 36497 38640 29781 32903 35155 36694 30529 30318 28632 32404 26476 14097 15285 13093 4126 3507 4591 3193 3414 2424 3360 3932 3963 3426 3072 1985 2526 928 2981 2219 2463 2996
Sphinganine (C17 base) 143 521 275 206 817 2168 130 0 272 1140 128 260 309 133 768 258 455 38 533 237 915 51 334 298 544 252 247 270 86 686 405 421 3134 0 0 0 83 395 248 1319 624 41 60 1223 1387 669 605 1291 7 1185 853 8 0 0
Benzoylecgonine 412186 417814 424687 451452 481061 504782 506395 517010 528095 537294 528056 565260 565604 563012 582042 561056 598190 598096 0 0 0 203 46 0 0 0 0 0 262 0 0 0 0 0 0 0 2018 1259 1571 1238 10237 5845 9818 7612 1282 7870 1322 7096 8665 1950 7850 11056 1360 1386
Adipoyl-carnitine; LC-tDDA; CE30 86085 90545 97357 95884 93405 92173 96115 92163 96087 99265 99760 90358 85132 91254 100119 92013 86398 89931 14 47 40 17 56 11 896 62 112 1109 106 144 174 192 31 0 0 0 2887 8405 6950 6979 4967 8196 5095 6536 6122 8072 3906 14133 4891 7649 6849 3422 7186 2518
Adipoyl-carnitine; LC-tDDA; CE40 2908 2183 3182 2653 3083 2973 3677 3704 3701 4471 4923 3723 4303 5744 5924 6710 6162 5934 211 0 0 0 0 0 245 204 221 0 0 0 0 0 26 0 0 0 1918171 541555 488577 518919 531949 501712 539781 527048 538804 532832 581163 539294 472724 522941 522325 502965 545767 546110
Adipoyl-carnitine; LC-tDDA; CE20 12556 15993 19014 18606 22136 22530 17283 24685 23641 20556 22086 22433 29026 23818 23703 28867 25395 22907 402 1210 637 1158 2014 1186 2064 1513 2574 1670 208 1616 1425 603 134 0 0 0 3612760 806718 820529 3338136 3325827 3258800 738392 3222043 778569 748096 913069 772273 774300 3342501 712906 607386 3277710 3355004
Androsterone 7841389 8020607 8420270 8471113 8677562 8519841 8687415 8771167 9004280 9001969 9129018 9043330 9108516 9069554 9364058 9094489 9162534 9175499 145167 310763 210707 316006 275779 358059 297588 379058 443725 403275 473360 515516 869824 808050 476629 502 362 291 6269603 6512004 6452946 6538543 6411943 6676480 6639446 6788573 6478964 6649493 6643341 6632102 6539705 6745515 6642685 6530130 6657712 6736962
N-ACETYLMURAMIC ACID 284 716 504 732 0 39 0 0 1107 0 1242 134 6 184 251 6 439 444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22018 17917 20011 20523 20181 11022 18627 17081 18598 15165 14145 18863 20160 16112 20897 11246 15224 16015
N-Fructosyl isoleucine 190765 208085 214925 207457 219397 216726 230933 220290 217490 221814 222944 227227 232395 235806 231048 248212 235590 244804 21691 18977 19787 19506 18991 21659 25965 22302 25006 22210 22120 23940 27006 26467 20281 0 0 0 37396 33503 36718 34136 37514 37713 39704 36393 34268 39722 35355 33085 37291 36816 37203 32992 37635 36943
Glutamylphenylalanine (isomer of 1503) 12666 12811 10478 10427 13569 12533 13042 10808 11020 14930 13236 13611 14225 11897 10719 11607 12021 11274 69956 73140 79053 86868 90946 97288 111616 109540 114812 112382 115229 114232 133654 138943 86374 0 0 0 17832 78116 74598 71124 74969 78558 76304 72279 74662 73553 76159 68770 69903 69508 70359 68723 72869 73773
Norethindrone 436 0 278 0 1386 761 0 6 6 221 673 0 9 0 223 323 572 642 0 0 810 649 891 0 350 592 348 290 346 372 551 231 433 0 0 0 2754 7923 3801 5082 4546 3606 5455 13218 5088 3804 716 7888 5492 8059 5288 4111 2292 3722
5-S-Methylthioadenosine; LC-tDDA; CE10 1892 130 787 39 309 269 13 27 537 721 396 172 835 425 208 255 180 188 15162 10161 16111 12717 11902 9689 14922 13826 11756 5376 10139 79787 8330 14417 2465 0 0 0 163309 6986 4760 6618 6952 5581 6879 6270 8227 7477 10130 7853 6576 7358 6586 7296 7368 8533
5-S-Methylthioadenosine; LC-tDDA; CE40 12089 12155 12858 1388 13274 13851 1270 12861 1413 12264 14856 16067 15398 15490 14634 12542 16797 13347 81918 83820 80493 76622 86978 88713 87348 77146 81431 85070 83118 79787 77943 83775 98634 0 227 0 4737 181469 180706 178322 178001 177985 176598 175428 185207 180617 169698 186810 187889 187822 177909 190325 183630 190576
5-S-Methylthioadenosine; LC-tDDA; CE30 12089 12155 13178 13902 14066 12008 10435 12647 14219 13077 14856 16067 15398 15459 14634 12542 16797 13645 81918 83820 80493 76622 86978 88713 87348 77146 81431 85070 83118 17585 77160 83775 98634 0 227 0 4885 181469 180706 179097 176098 177985 176255 175428 185207 180617 169698 186810 187889 188755 178133 190325 185730 190632
5-OHMe-Ur 13043 21338 18242 21235 20432 18296 13240 20518 17204 22702 17146 17651 22862 24007 23890 15035 19613 16643 3816 1412 1293 1508 498 1935 1200 3159 3032 1561 1496 1860 412 1772 1977 0 0 0 291320 265689 265169 272069 276428 277201 257252 257040 265596 256789 280230 260761 258856 262255 274176 239461 257404 260174
Codeine 260 165 1231 539 268 0 643 1666 667 0 404 266 895 81 1083 14 728 1833 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 3794 915 816 466 651 1642 217 1671 1577 360 105 1806 379 527 217 279 261 249
D-sphingosine 6882 3002 4663 2894 4132 2761 3915 3381 4446 3985 4350 4170 3594 3695 3228 3643 3451 5040 465681 501388 513228 514751 528970 484829 451476 457918 478537 412794 369508 318306 312091 299591 242318 1619 1134 1327 5805 3433 5869 5499 1411 930 1062 4544 3502 6213 1002 5432 1883 770 803 982 3057 2335
Sphingosine 254948 237822 236768 240560 243055 239642 236828 235095 229397 236734 227227 245290 228595 223523 230459 231761 234707 221961 12147 16705 4685 4895 16319 5381 14315 7457 9421 13181 5199 5517 10947 11900 5546 0 163 0 11362 11167 11561 11001 9770 10905 10027 11403 8607 4592 10397 6714 8093 9489 10394 10033 8181 6617
Enterodiol 9805 16359 22645 8199 8813 21686 9039 22764 10757 19306 17351 22124 9981 22373 21431 11060 22626 24177 29277 26646 24257 31862 26672 26797 18627 22958 26822 20532 23107 25008 24361 25168 25495 26425 35439 38206 759478 653290 612082 768142 781922 833928 753193 743261 939270 737751 975408 757115 809734 617242 746451 858632 840923 944086
2,2'-(Tetradecylimino)diethanol 15680 10210 12879 14265 7233 6398 11106 8279 5184 10923 8809 7418 10758 6546 11081 7187 10862 6714 8660 11749 14320 7320 8151 12832 219568 14653 11965 188273 10498 10189 142131 131337 22256 844 1025 0 35581 41366 36536 29478 28695 25849 28195 30086 20505 21398 3633 18332 4795 2398 2052 2448 2733 3624
Dihydrosphingosine 1526 1902 879 1928 1331 952 1353 593 999 589 3192 2077 723 1420 2658 1784 943 369 124118 125589 124434 126929 140246 125542 106738 118630 119294 98461 87736 76806 77497 64890 61761 0 0 0 1585 1269 1545 2625 5235 2146 522 983 1188 1635 2233 976 1018 2474 379 401 3414 1883
SPHINGANINE 10134 12365 6564 13126 8997 9431 6145 9229 5308 5736 5421 8298 5890 5803 6387 7366 6150 6433 3798 4850 5803 7219 8321 5676 7174 11842 12222 7157 9458 8123 13782 7034 61257 8 0 0 7778 8302 3969 3365 1370 1987 2556 5197 5613 1949 2958 2008 2497 2474 872 2016 3414 3365
Fenpropimorph 0 1884 504 216 774 915 398 8 119 446 1076 680 540 196 0 315 593 199 0 0 0 0 0 217 0 0 0 0 0 0 0 0 0 0 0 0 223 343 116 0 536 724 331 523 63 600 646 887 255 1010 204 1362 607 715
Epigallocatechin 0 0 0 0 0 0 0 215 0 0 0 0 0 0 0 0 0 0 473 492 232 0 191 209 223 268 195 0 794 0 0 68 1093 893 2280 1026 798 476 1000 686 1064 887 1228 0 1740 1733 977 488 1338 861 539 106 6 1465
Glutathione 0 242 354 24 85 21 194 771 0 0 0 9 317 0 242 21 17 195 990228 982806 995152 994072 947702 1040461 1091932 1016549 1024850 1029932 1065575 1048612 1100256 1029529 1239193 267 0 0 185 2731 315 1351 450 1606 383 786 867 2012 816 1153 1940 1907 647 1077 676 1275
N,N-Dimethylguanosine; LC-tDDA; CE40 38254 39677 42342 39430 42916 40775 43406 45810 43284 41547 38981 42400 40398 40612 46213 45035 48512 45434 5429 5994 5355 9058 6597 6576 8199 5673 11414 8407 7601 9385 7678 6451 452 0 0 0 52087 2281876 2173291 2154528 2159002 2170088 2168478 2158779 2121970 2185319 2222575 2189184 2212240 2207550 2170764 2179346 2202509 2238772
N2,N2-Dimethylguanosine 2637 2836 3131 2438 2775 2401 1618 3267 2778 3145 3202 2756 2619 2423 3206 3891 3823 3311 5429 5994 5355 9265 6597 6576 8199 5673 11414 8671 7601 9385 8071 6451 0 0 0 0 2183941 109821 124207 88793 100999 95079 103664 116386 113372 107989 163892 115390 120914 103072 107010 156653 118176 135779
deoxycommendamide (putative) or in source fragment -H2O observed in AGP sample 2775 2206 1562 2386 507 1508 2246 1376 2655 1806 1109 2715 1265 1866 2598 2295 1421 2051 466 0 196 0 342 0 186 274 242 196 0 240 0 0 0 0 0 0 287 1315 393 1095 1097 0 742 0 884 0 0 574 262 97 443 363 123 224
DIBUTYL SEBACATE 1447 318 1769 1490 148 3075 692 3553 2834 797 921 827 620 2539 451 2162 3176 1673 239 0 30 0 141 179 955 459 38 180 292 472 448 0 450 0 0 0 386 547 6 198 643 0 0 0 0 552 0 973 6 259 297 0 0 100
DECANOYLCARNITINE 548248 498432 468523 476914 474265 479506 467805 466900 469447 464221 471044 482573 468513 472936 454686 463319 484452 477915 918 1373 864 1122 2118 635 3044 1253 3433 460 1722 1167 2818 4375 5291 0 0 0 609755 596676 586939 585831 575698 575466 570897 596697 594580 594024 579147 576947 581283 579135 584774 573440 597445 561875
Decanoyl-L-Carnitine 35490 31580 33832 31719 34303 38021 20855 23711 33812 30806 22338 20189 32667 28535 41734 51133 41380 23750 135709 124252 122864 123210 122050 125247 141712 124640 126920 125199 126381 137605 142140 142893 116755 0 0 0 115771 81806 62812 99626 575698 72292 74818 90639 62120 61233 59187 77924 47561 64773 72879 68607 74852 68072
D-ribo-Phytosphingosine 1075 202 457 705 526 225 469 56 219 916 0 0 106 386 484 505 458 97 22295 20321 22605 21059 20573 21469 18870 18834 20014 19869 17096 19600 16837 18252 13167 0 0 0 115 452 764 0 1721 1614 635 494 1010 644 32 61 766 288 0 1046 1377 1255
Phytosphingosine 363 763 520 1547 1150 380 712 1931 1632 1414 309 433 1026 776 503 89 808 1179 21379 20401 18133 20827 19321 20434 23126 24489 22074 18603 15209 13962 16388 16277 15154 0 0 0 418 1668 191 592 609 257 308 911 169 615 342 457 215 336 531 0 242 32
Phytosphingosine (not validated, isomer of 1696) 11985 11482 13191 10464 10307 12525 10476 10775 12690 12598 12132 12878 12436 13881 11009 9763 12052 9959 909 2028 1654 473 2584 868 2760 5362 4077 2001 1530 3805 2055 2854 3366 0 0 0 8117 8215 10206 6383 6606 8715 5023 4732 4619 4873 2416 3769 2670 3370 2849 3991 3878 4219
Fluvoxamine 43 731 8 350 0 0 0 0 189 0 0 0 0 359 0 497 0 0 0 7 0 0 0 0 9 0 0 15 0 0 81 0 0 0 0 0 2125 6765 11394 3205 4341 12650 4299 8843 17217 4989 4490 4293 9553 5251 8819 5461 4375 3779
Exemestane 255 0 0 0 0 0 0 536 7 0 0 332 193 230 208 192 415 0 708 0 235 411 961 673 227 591 435 631 397 206 1080 0 188 0 0 0 6599 7850 2779 8341 1711 10080 8813 6836 7270 5515 6311 3245 8375 1852 3152 2557 3370 5117
Decanoyl-L-carnitine D3 6588456 5985141 5805830 5750360 5855071 5871658 5901305 5779982 5672887 5728478 5745866 6101106 5820211 5949889 5800657 5854593 5953672 5870287 38056 30378 56709 25303 18613 44910 134890 53092 37844 72633 64430 75029 147862 186935 253857 84 248 54 8039858 7903142 7873300 7722716 7832138 7695574 7883414 8075104 7866298 7851319 8046332 7855996 7731276 7897456 7787956 7865830 7939962 7786398
Citalopram 61884 63819 66628 64006 63883 64158 63776 65520 59054 62209 59838 59910 61611 60949 54719 67176 59762 59949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680 1083 5228 7026 6295 969 550 1646 2138 4954 4070 581 7290 1392 1374 6470 1243 741
Oleoyl Ethanolamide 43028 53619 49460 53726 53436 42824 49860 55681 56243 48384 56791 45661 56378 55211 45021 48835 46515 56933 22189 21059 18427 17038 18508 22284 20574 19732 19601 16666 12714 12321 13048 11640 10746 881 1314 1257 1731 1713 1331 1838 2901 1532 3599 1426 1286 993 123 2193 103 1124 2064 1665 1804 570
Paroxetine 8457 8013 9310 10046 9244 8336 9051 12111 10389 11881 12063 12224 10140 9501 10248 10071 9921 9272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351 2953 235 516 594 26 98 565 94 611 1423 0 1068 582 824 496 0 1638
Tricin 0 211 0 0 0 0 0 0 0 0 0 0 0 337 0 0 0 206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347 1794 1728 1104 1613 518 829 278 1147 835 952 1334 463 653 622 1419 1209 936
Ceratodictyol 775 377 1322 184 9 225 44 0 464 0 0 367 11 6 0 0 189 736 0 0 0 0 0 0 0 0 0 0 0 0 24 0 0 0 0 0 342 493 1159 1383 391 10 667 990 212 803 585 964 0 1582 451 116 1373 165
6-(gamma,gamma-Dimethylallylamino)purine riboside 403 0 357 0 311 0 246 0 150 290 461 369 357 610 320 303 251 9 1199 1492 1419 1728 1309 335 1763 959 1441 1130 632 1093 1429 270 498 0 0 0 71555 7161 3558 6446 4543 1984 5720 5155 7284 4283 3400 4378 4281 5141 3659 5407 6360 3629
Erucamide 356423 359123 357091 369376 363770 373876 357012 367170 370182 362071 354898 362484 372058 380172 376070 373655 380900 380498 607971 622731 622655 598756 571786 562970 589724 612681 585771 535123 613932 586572 647506 605027 654399 794117 727576 875536 316004 264608 289304 279891 314773 281453 288162 299850 279592 283306 288352 288919 291772 276370 283717 295312 283630 293122
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 782 548 470 109 1532 1456 1653 2160 885 764 2168 1383 892 1748 532 2528 2308 1487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1411109 1446850 1409927 1426051 1455134 1425303 1431522 1441120 1453568 1481542 1464494 1440683 1444522 1458685 1452230 1450324 1477428 1493643
Lauramidopropyl betaine 112977 118209 118292 130808 122815 115926 130114 130492 131094 130625 128074 135323 124832 131593 133150 134667 125273 139413 124191 123265 131062 126021 135920 127772 143505 138171 154650 155018 141945 143949 180486 177357 145336 45356 31052 30202 49894 39349 29166 32200 29644 27685 24473 29523 27928 26464 21037 28659 21208 23708 18145 25037 24065 27084
CP-642931 2532 2463 11118 6532 2154 2479 745 643 1683 2048 1933 1062 5706 1933 3682 6615 2043 1226 217 158 190 33 205 9 0 7 91 42 296 841 190 835 0 0 54 297 5712 10836 1859 3608 2163 631 912 8405 2918 7887 1780 9849 9597 7460 9904 2377 1873 8888
LAUROYLCARNITINE 102104 411712 93634 441974 52120 53124 75271 456558 39599 71509 63059 54696 78618 70476 44905 427933 41741 54391 6710 34661 39758 25635 26506 37670 497044 41123 37470 419006 47688 42516 451250 427243 325588 0 52 0 61343 55353 60365 52604 57122 52520 55180 53066 49388 51932 49116 42232 11155 45234 44927 44750 44099 42475
CORTICOSTERONE 6003 5696 4158 3132 3504 2970 2357 4408 4008 4573 3442 3241 4733 4067 4095 2791 2581 2625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3007 8122 2679 4470 2081 1851 3255 1562 6906 1214 2570 6761 514 6984 1930 1133 576 5026
DodeDecanoyl-L-carnitine D3 1023 178 566 716 1643 272 395 296 329 286 409 432 764 685 980 1006 506 480 47157 46044 42168 42959 44085 43008 47515 43435 44443 42226 39385 40114 44863 45417 35779 0 0 0 743 682 172 318 784 345 941 942 253 252 195 685 217 460 381 278 261 870
Adenosine monophosphate (AMP) 0 0 0 0 0 0 0 0 0 241 0 220 0 0 0 0 29 0 7541 3850 6382 5830 2842 6759 6787 5979 3879 6037 4653 7209 3938 3516 5944 1365 1717 826 987 0 260 28 511 404 283 7 0 0 1244 321 210 187 272 313 221 989
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid 22044 18861 12128 20264 19354 13873 16278 17445 15901 21746 15024 17960 23823 25618 20034 11948 16903 18053 2133 1561 616 2023 2319 2496 3823 823 4097 2161 5638 5095 8056 7023 6449 393 0 0 6293 5747 5885 2629 4608 4226 3881 1726 3544 3190 2156 2184 3547 2043 4426 3703 2705 4356
AM580 61 856 143 331 0 825 366 361 518 84 855 0 470 123 1183 784 40 6 0 0 0 0 0 0 0 0 0 24 0 0 0 0 201 0 0 0 483 0 548 0 6 0 0 0 0 269 203 0 262 455 0 0 224 0
DEOXYCHOLATE 3312 5410 5152 22871 5249 4417 4563 5599 3133 4504 4296 5840 5604 4840 6362 4045 4210 4504 7144 8070 7611 8833 10059 6783 8481 7084 6746 7427 9260 6414 7242 5513 4780 192 0 0 1320 1951 6436 1404 1392 2421 1413 1560 1612 1520 1141 4800 881 5733 4012 1697 1591 737
URSODEOXYCHOLATE 5359 8443 6121 6549 6562 6007 5751 9573 7443 7904 6827 6980 7613 8736 6639 8904 7076 8226 0 0 0 0 718 183 283 0 213 201 161 0 0 0 0 0 0 0 47 294 40 34 243 28 7 401 216 94 362 232 534 0 0 238 231 697
monoolein 2645 2853 1513 4254 3507 2380 4019 2519 3822 2919 3807 2053 2080 4622 3958 3933 2954 3500 3725 3414 3332 1884 3407 3015 2515 2167 1557 2696 1074 1975 1819 2044 1833 0 0 0 466 1627 89 225 652 251 103 171 0 0 263 924 0 258 21 241 764 371
LACTULOSE 37 65 95 6 0 7 0 228 34 6 6 0 152 790 9 10 346 45 0 0 8 0 7 13 0 9 0 10 0 0 0 62 9 0 0 0 1079 6222 4273 1039 4621 6310 2058 1357 1053 1033 1504 3668 5109 1370 6871 839 5004 4245
Cortisone 432 578 494 1354 496 192 0 373 799 0 512 700 721 239 327 404 177 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6886 1680 6865 1012 12951 4217 1553 1332 3700 7223 1524 1658 2702 6713 5957 14361 973 1468
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 1566 0 14 1069 32 239 7 392 411 970 140 1179 994 0 1110 927 700 1549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3100 13453 4315 6769 17053 9735 10694 1592 8331 3513 10227 6825 4922 4934 9081 8126 11813 10696
TREHALOSE 1226 0 440 729 271 0 0 0 0 0 12 508 0 476 128 0 65 0 0 0 0 0 0 0 0 0 0 209 0 9 0 0 0 0 0 0 4636 3620 3399 3975 3131 3882 2013 2915 951 2531 5836 2879 3975 4331 3337 4204 4576 3200
Hirsuteine 6088 4005 4070 3615 7915 7597 4648 8132 5879 4276 6507 9545 3037 7312 7081 2969 7523 8745 217 990 1302 244 765 297 218 0 0 514 0 0 242 0 269 0 0 0 113 0 34 744 81 646 132 732 728 1288 233 7 550 308 336 263 84 798
Cholesterol 489196 282038 415164 405142 402816 409150 553073 428029 405835 409311 411946 406511 591101 480126 435574 459821 445788 446136 330 963 1353 1081 201 408 332 432 69 0 0 631 0 1410 148 0 185 25 1692 78 1085 2755 2622 205 676 2447 2362 1032 1245 3738 648 1265 136 2101 3110 129
Myristamidopropyl betaine 16519 16472 13227 14898 14833 14562 16538 19012 19258 19862 21652 23476 17834 19396 19040 20099 20457 18207 19331 21287 25135 22024 24182 24762 22201 24086 27031 25478 20362 17907 18378 20033 16550 1194 1470 1385 773 1068 876 1574 106 988 774 1020 0 210 226 526 1234 608 704 378 1859 676
Trazodone 1378511 1390143 1474930 1478747 1444434 1459708 1479314 1460809 1460382 1436836 1452445 1480714 1460797 1426854 1405872 1385230 1417904 1388769 13 0 0 0 0 199 0 0 0 0 0 0 0 0 0 0 0 0 5194 623 5539 613 3821 5557 5326 271 362 3817 3264 4322 566 353 79 574 6572 594
Crystal violet 5891 4521 8707 1292 825 1421 3255 1105 757 540 1640 553 789 693 1545 678 6423 772 24 26 101 72 143 83 150 86 202 360 71 58 108 259 1532 0 0 0 544 275 191 31 59 452 957 491 1316 911 467 2220 155 168 543 210 1425 1662
Myristoyl-carnitine; LC-tDDA; CE30 165356 179923 175434 192823 203161 193807 195202 203221 189270 199372 209853 208195 195436 204849 204438 214981 196934 203752 4453 5887 6016 6222 6721 4955 6447 8488 8283 7005 7363 5205 7541 5980 4918 0 0 0 785 78 2602 337 931 467 1101 1721 225 1191 698 478 304 1334 0 1410 521 0
Myristoyl-carnitine; AIF; CE10; MS2Dec 2729 3281 2729 3728 3656 2198 3273 2875 3874 2449 5059 2946 3781 3960 3825 3910 4525 6980 1352482 1439876 1423530 1486531 1537554 1449689 1494477 1467598 1383249 1303151 1136387 1070947 1001452 997485 777730 2078 2341 2215 1777 244 1862 849 253 474 314 905 1522 286 951 644 1525 776 768 1217 1013 339
(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 761 772 595 305 812 1328 462 1881 1345 1752 653 6296 771 1181 1253 955 384 2070 9 340 10 7 8 9 8 188 0 30 0 315 472 533 0 0 0 0 791 841 621 1249 1367 611 932 619 664 303 1745 1396 885 1171 1397 850 831 1611
CHOLATE 5674 4885 8614 5227 5451 5022 4913 5525 6477 4975 5200 5459 5104 4017 5047 5261 4774 5404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24936 38239 23787 24267 29914 31759 29991 25365 28027 27650 25835 25836 26368 26221 30652 24364 26455 29180
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 2027 6443 5319 5647 8747 7333 8756 7992 7756 9027 7034 10596 6189 5923 1583 8969 6746 8345 0 0 0 229 6 317 195 177 0 0 28 0 268 0 0 0 0 0 263 436 0 613 0 26 413 102 0 10 293 0 264 0 0 88 381 195
3-Ketocholanic Acid 495 2161 1990 1024 821 1790 191 1042 215 531 2004 1214 105 1524 2584 1003 1014 1726 0 0 0 31 0 0 0 0 0 0 0 0 290 33 0 0 0 0 183 30 0 171 0 0 0 272 0 8 0 346 0 352 0 0 633 0
deoxycholic acid 163 441 778 2535 1567 344 931 822 505 201 10 1309 1701 1887 901 236 437 501 0 0 0 0 0 0 246 0 0 0 0 0 315 0 239 0 0 0 39 806 8 575 423 0 1021 183 18 1100 1041 606 1327 0 1506 1329 1471 905
RIBOFLAVIN 4388 5976 3708 4410 3677 3726 4591 4793 6740 4675 4122 5019 4255 4688 4640 5170 4875 4335 17325 15338 17005 17574 16441 14899 16445 15205 16414 15074 15428 15658 18959 17818 10432 0 0 38 15116 17704 15962 19352 3266 17178 19816 18476 1852 18985 15947 1671 20401 4890 16836 20629 17364 19798
MAG 150257 144150 145856 147522 138717 131609 139649 140999 141722 136194 138608 136783 147026 144390 133049 139223 143435 136589 8495 6789 6543 4575 4778 4575 8175 5969 5326 5672 4187 3559 6374 3283 2642 0 0 233 0 0 647 328 779 294 1322 212 712 430 0 140 0 825 0 966 0 555
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 342 0 0 0 218 7 0 0 240 0 6 218 6 564 7 0 0 7 0 211 0 0 244 0 0 0 0 0 0 0 0 0 0 0 0 0 475 451 202 537 292 122 146 84 1424 169 239 210 2139 1859 773 89 222 381
Cholest-4,6-Dien-3-One 50295 46959 51096 47706 47443 43764 47353 44563 50463 46874 53677 46224 52721 46464 49620 48082 48598 50168 2563 3780 3565 3924 3567 3294 4557 3241 3175 3743 3754 4007 3958 3823 4148 720 1033 1040 952 921 3121 1129 3416 3021 1315 1454 1265 873 879 731 1503 2147 4333 3977 59 1807
N6-Succinyladenosine; AIF; CE30; MS2Dec 72 347 546 851 328 382 62 833 2502 1011 503 782 641 460 188 139 71 11 9 0 8 15 7 203 229 0 7 7 0 0 111 231 4867 0 0 0 871 3324 5912 4969 3230 1022 3263 765 4408 3900 1639 763 382 2554 3899 1089 3976 1034
Quetiapine 652134 647574 676057 679199 683579 659435 667606 684915 685191 680444 677722 657724 662386 663700 638440 648740 640317 647935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689 2537 63 576 0 164 646 234 79 564 207 130 562 508 13 183 954 1680
S-Adenosyl-L-homocysteine 3997 4486 5456 2908 3494 4241 4808 4536 4420 3400 5738 4856 3410 4798 5353 3190 4413 4584 16222 16996 17230 14505 17630 15369 18033 15191 19114 17895 15991 18459 18071 19167 16711 0 0 0 13269 15865 13613 13729 15352 14128 11924 12729 13759 12116 13691 12478 12764 15034 15329 11601 16923 12952
4-Cholesten-3-one 16141 35137 33287 33274 32209 31455 32360 31562 32552 34565 34556 36605 34128 33234 33029 32651 42508 29920 9973 7756 14512 12165 14010 13261 8418 7492 13915 13136 14571 20630 8461 9228 6382 16524 20016 20100 2751 7273 8825 7599 13208 11887 23391 16168 5343 16962 8539 3040 11594 10546 19462 2667 2874 7779
Cetirizine 104222 105716 104201 106825 100044 98835 95447 99862 96493 102850 98120 100104 97602 94743 98183 102153 98217 90571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174 118 185 31 281 762 947 56 1455 184 1078 172 518 170 322 278 692 628
(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 767 1625 423 859 96 558 153 834 2310 1156 204 81 2696 1520 1092 957 2017 1172 0 0 0 6 366 0 0 0 0 0 0 278 0 0 214 0 0 0 417 128 826 204 1089 849 1713 209 466 9 110 1247 7 262 1308 269 206 1475
Dioctyl Phthalate 58726 178938 38545 124390 85922 90018 169828 150394 145870 16848 202467 182481 80745 38511 76457 149879 251116 59005 4942 934 170 2081 273 130 389 1493 236 937 322 220 621 39 312 160 643 542 146634 21216 30424 75952 67305 129503 30937 70050 95767 173274 86073 128464 42322 125061 106221 194878 168124 120162
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 9008 994 9425 5364 4183 4073 5183 7814 4792 6141 4334 7225 4506 4151 1107 1859 6619 6474 0 0 13 0 0 1291 320 0 0 0 10 0 0 0 380 1091 696 741 14935 8193 10614 12941 3364 3117 6127 2899 11912 10118 2513 1019 9726 3220 3398 1343 3434 13763
3?-Hydroxy-7 Ketolithocholic Acid 8114 2828 7574 4449 6914 8102 6174 4685 4229 1980 7061 11752 1761 760 6819 5871 10718 4406 0 0 0 0 0 0 9 0 420 0 485 64 0 0 533 802 66 254 15337 10299 18901 17099 13075 15406 12802 16174 16390 12497 13448 14183 13016 6908 13207 17363 8691 11936
3?-Hydroxy-12 Ketolithocholic Acid 10028 11745 7592 10421 11128 9206 12562 16362 15335 12223 13063 10673 13922 11660 16076 13864 11840 13361 465 383 1265 1765 385 906 1475 788 972 579 1229 1000 1096 546 1660 1019 512 496 6941 3896 738 3556 6490 3766 3686 3994 9358 3202 903 4043 5400 4568 6827 3745 7121 4478
Octaethylene glycol 10282 12123 13366 12400 8216 12128 11620 10510 12148 8912 9134 8454 11734 10705 9671 12274 12800 13053 0 0 0 0 0 0 310 0 282 0 114 427 0 0 203 434 641 292 7833 7671 9374 8927 10165 8302 12193 9604 13689 10294 13309 9317 13313 11964 18050 13736 12619 11297
Tri(butoxyethyl) phosphate 61226 65453 55067 69734 64216 65963 59089 56771 62083 59013 58874 58747 58856 58516 59701 61266 57037 56497 128391 129111 129438 126677 121968 119923 117008 123166 110497 106308 112226 90957 103192 96850 74851 25260 25267 22210 121936 94471 87269 80704 69353 70361 74083 59986 55851 54537 52725 45224 46919 45511 45075 47232 53039 49694
Palmitoylcarnitine 421922 421579 479223 436430 468630 474232 495232 486658 510422 521690 502368 520811 504039 510867 504993 516916 538316 569278 5291 5384 6902 5369 4908 6555 9880 8418 12659 10601 7473 9401 19492 12250 10532 284 0 0 1087 951 1851 158 1884 0 137 1785 685 376 6 625 753 0 513 911 188 883
Palmitoylcarnitine cation 31596 15312 26804 31688 26209 28922 20864 11783 13311 13890 15318 7827 21592 13191 19211 21667 18362 8945 36377 29661 31159 35991 48321 60394 52289 79149 76909 120547 81141 61034 133991 163472 71512 180 71 197 83 951 1851 692 237 210 833 1785 685 376 0 625 208 0 513 911 630 575
Palmitoyl-carnitine; AIF; CE30; CorrDec 1217 429 1127 1206 1441 7929 1540 960 1018 10110 798 1256 11682 903 13628 1823 754 653 3976208 4024374 4076109 4166361 4271940 3969612 4013246 4062554 4019978 3882333 3251086 3102108 3187702 3124779 2432984 8746 7906 8096 162 77 24 51 19 210 17 43 276 34 65 40 213 125 123 442 385 575
7-Oxocholesterol 9303 9694 12883 9256 11419 11167 11739 10500 9966 9801 12906 10823 10500 11202 10573 8339 7319 12935 49832 48013 55588 49641 52905 44502 50653 47668 52736 51978 50187 51925 55529 56145 47763 3774 4655 4129 3665 2343 3489 2709 2628 1347 3626 4376 2198 2014 2848 1837 2044 2168 1845 2770 3213 3783
Acetyl tributyl citrate 73745 79101 80436 75851 85998 89369 70666 78122 85670 73786 80871 79960 81272 84289 84434 77630 82832 82916 2040577 1904898 1937450 1841418 1938830 1764636 1632649 1601072 1532604 1322278 1065701 868741 729679 664596 465509 6054 9650 9806 24844 20939 23653 15042 16570 16420 26035 20129 19310 21690 15604 16999 16337 18570 15065 17244 19002 18859
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 2069 379 420 1974 2408 1189 1075 711 2194 3504 374 2567 3599 3339 1914 3656 410 2499 2425 2283 1590 2645 1931 2319 2085 1697 2021 2817 1662 505 1267 1701 890 246 0 0 636 107 591 1187 693 2272 1361 600 103 1508 1526 754 1576 795 609 1030 237 1246
Isotalatizidine 10 446 0 876 249 287 270 844 250 582 269 714 7 131 224 0 208 426 0 0 0 0 0 0 0 0 0 0 0 0 0 284 0 0 0 0 6492 1651 4702 4747 2371 5619 2948 3338 2181 3515 2311 4909 839 2525 3335 2484 2157 5621
MMV688990 3513 2000 2691 2904 2560 1462 2832 1267 3644 2658 6592 4330 2389 2370 3493 2973 2159 2280 60302 69598 69775 69861 70397 72503 72525 76336 77436 67518 53968 48164 51972 42345 34819 0 212 0 820 3016 2913 326 484 270 182 1825 1216 711 2029 761 1764 198 237 1800 975 742
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 275 43 305 48 448 119 182 243 33 367 87 7 76 6 459 26 34 7 37 152 585 15 243 330 437 417 1506 814 539 52 699 797 485 0 0 0 16551 856 2178 1295 2536 2118 2492 1745 1522 2408 2234 1366 1798 2916 1199 2112 1589 1777
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 0 693 433 701 314 0 673 1171 187 25 252 651 156 13 7 399 1660 7 331 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 1165 1497 384 1509 1459 141 1378 181 0 0 273 166 534 291 647 535 237 200
N6-Threonylcarbamoyladenosine 2172 3313 2050 2346 3023 1687 2820 3066 3683 2394 1658 3210 2167 3221 2897 2190 3345 4070 1417 18279 21491 20801 23265 22598 27404 26093 26426 24295 24887 27013 3000 33094 21929 0 0 0 2869 612266 573851 570102 593433 558314 587431 589921 586843 597869 620052 593453 615139 599512 601665 583051 617996 591284
2-acetoxy-4-pentadecylbenzoic acid 356263 310564 341396 311729 325357 330277 386105 341360 320564 365180 300068 368580 386286 309155 383464 364599 365865 310649 395902 310369 280432 281854 267376 262161 305643 265678 244750 244305 241756 205533 215488 195654 180411 5965 7168 6077 939100 900270 803729 829651 833187 945556 834849 805576 801294 977828 889149 844545 875946 892095 927422 863028 988171 868924
Petiline 19646 18104 18642 17075 19952 17973 16874 19216 18784 17794 18134 16368 15053 15934 17493 15003 18781 17636 0 0 0 0 0 0 0 14 0 0 0 0 0 0 188 0 0 0 11063 10876 10596 10949 9313 9107 10181 9553 10902 9999 12824 11537 10156 10297 12603 9504 9660 11288
Diosgenin 2875 946 1619 1976 530 1354 698 680 1815 1078 1034 861 428 2377 1137 1562 156 1754 17091 18401 14174 17170 12362 12678 12356 13432 11601 14114 9032 9569 12403 12053 10486 0 0 0 432 527 194 2253 240 702 1948 445 499 135 780 536 344 740 1617 0 193 134
Linoleyl-carnitine; AIF; CE30; CorrDec 13650 8050 9674 5266 8686 4513 6086 5299 5271 5684 4874 3495 5940 3269 5811 6829 5288 2801 2672 4833 5528 2226 3807 6134 12024 7423 7647 12747 7718 5396 13371 124308 15053 0 7 7 0 0 0 0 0 295 8 0 0 0 215 0 0 779 491 0 245 0
Linoleyl-carnitine; LC-tDDA; CE20 363007 371192 417500 412335 427519 431979 461754 489290 482204 508469 512771 548736 487959 499333 501727 511622 530976 553832 1810 125 395 2315 185 27 58 298 84 40 82 152 7 39 0 0 0 208 0 0 0 192 619 0 0 289 211 0 366 0 0 94 0 210 13 0
URSOCHOLIC ACID 31200 28876 33672 34833 33572 35306 32110 34077 36450 29544 41070 36666 35040 38610 37317 32867 38030 39861 5107 4613 6332 3444 3965 4283 4454 4923 4721 5311 3836 3716 3526 3412 3345 0 0 7 89709 90783 82906 78585 77504 78900 79672 75722 74355 72126 71095 70559 72385 68681 67989 69040 71182 66842
Oleoyl-L-Carnitine 1300146 1290861 1238477 1232457 1256939 1248609 1229412 1278044 1246764 1228036 1228957 1205986 1218302 1174023 1233071 1227215 1161676 1222908 304 144 651 505 579 1519 3574 1853 1697 4935 2642 1262 6342 10288 3086 41 0 0 554 0 0 517 0 258 9 0 0 223 0 335 0 185 0 0 713 285
9-OH-Risperidone 15109 10276 12783 12289 11693 13616 12474 13626 11142 16766 14060 16998 14289 12607 11873 14354 15600 14789 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823 5358 2551 776 4816 1291 787 4499 1367 3093 2901 1830 1481 2432 2045 4907 611 4357
Stearoyl-carnitine; LC-tDDA; CE20 234249 215153 225191 217487 219549 228413 232242 235032 246118 225733 227149 239355 226168 249461 238528 233255 246935 266293 723 1000 731 1239 1494 2211 1734 2822 1981 2657 2358 1870 2918 3060 1774 0 0 0 1034 1869 1723 107 380 982 1334 889 0 212 355 991 316 822 214 847 457 0
Stearoyl-L-Carnitine 2871 2632 2261 2244 2145 3031 2555 3590 2502 2608 2654 3365 3178 3328 2940 1873 2977 1832 1171090 1211078 1242732 1205148 1244110 1353180 1282250 1243306 1202053 1166049 1013435 883930 939855 845448 746554 3074 2535 2402 559 1633 504 521 274 1195 173 975 1321 276 1136 1524 696 1136 1737 1026 1181 852
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 289 0 0 6 288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157166 156133 26836 18054 17698 25242 143125 17499 148889 148078 153761 17612 143344 20206 161663 29495 154536 146264
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 289 0 0 204 288 0 0 0 0 0 0 0 0 0 193 0 0 0 0 0 0 0 0 157166 156133 153463 140994 140340 138821 143125 149922 148889 148078 153761 149297 143344 154108 161700 151769 154536 146264
Valsartan 16233 13702 16684 18105 15504 16586 16422 19471 18335 20506 18480 18657 18306 22139 18528 18355 16854 20525 236 0 315 0 0 0 0 209 0 0 0 0 467 436 0 0 0 0 1334 253 589 207 483 1031 213 274 388 164 133 291 169 48 64 199 265 380
Nonaethylene glycol 9724 8497 7486 6802 6467 7969 6508 7088 7358 5504 6556 6641 6965 4773 8778 7755 7327 6438 4339 3727 3954 3135 3328 3461 2014 3367 2636 3536 2821 2995 3105 3818 1477 201 243 222 31371 32844 31871 40983 36240 40104 35979 33679 37679 27151 28847 33432 28767 35104 36488 33752 33196 35264
Dicoumaroyl Spermidine 20 0 0 8 34 656 238 32 816 0 19 12 18 13 0 1042 832 0 0 0 0 0 0 219 9 0 0 0 0 0 0 7 0 0 0 0 184963 189555 178291 180102 17110 168994 178190 168654 172087 22957 15219 17027 182569 20751 172036 30097 19302 37766
Diferuloyl putrescine 0 333 0 0 6 0 542 0 0 0 218 390 6 7 293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2468 2437 2705 2022 510 2330 3479 2518 2433 3207 2095 744 412 3676 5426 3342 2283 2974
Folic acid 233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12574 5203 13378 16362 14168 15142 13488 17010 15094 14227 5892 15205 14867 16830 4459 0 0 0 2211 146 215 10 245 2052 9 1048 55 173 2173 268 159 68 969 65 1417 226
Flavone base + 3O, O-HexA 0 0 0 0 0 0 0 0 266 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19188 22060 16633 20032 18927 16921 17877 18137 19487 16868 17053 20926 19752 21616 20452 19259 17474 18659
GLYCOCHENODEOXYCHOLIC ACID 170 232 477 164 530 0 88 246 205 76 34 222 392 215 44 310 212 171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3199 1876 2172 1656 878 3200 3482 2727 950 607 3539 2402 4303 2497 1993 1467 3651 1228
Arachidonoyl-carnitine; LC-tDDA; CE40 3143 1108 1292 2437 1810 2375 1192 734 1036 2088 1057 1004 903 931 2059 1353 1042 1348 1997 3061 2403 2095 3403 2047 1883 2512 1120 1994 1095 920 1862 2166 637 298 0 0 744 1081 24 513 1236 235 153 312 369 1089 306 148 28 281 77 16 528 1027
Arachidonoyl-carnitine; LC-tDDA; CE20 13363 12722 9302 14252 14091 14587 12789 12319 12288 14538 14446 13427 12547 13379 15358 15100 14247 14214 1997 3061 2403 2095 3427 2047 1883 2512 1176 2410 2609 2211 1857 1637 1355 0 0 0 111 1081 240 513 230 1641 231 282 52 287 884 166 664 2489 24 337 880 1285
Glycohyodeoxycholic acid 78519 85663 92804 94558 94397 100362 92806 95838 98267 100488 102602 104315 95124 104325 100776 97690 96876 107819 7303 10554 8435 8676 8994 8367 7226 7124 7638 7324 9278 9683 5065 6023 4761 0 0 0 2399 2442 1939 3142 1946 1940 2419 468 1316 2262 841 2070 2096 2177 1373 602 3052 794
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 8445 9063 11573 9569 8752 14463 10781 10023 11279 9649 11053 8767 8272 9513 8501 7884 9864 8205 48313 55011 54610 51370 55254 53809 55079 60794 56587 46358 43671 39436 39973 37966 28819 0 220 0 9 0 0 0 10 191 0 0 584 0 215 126 288 0 9 0 0 302
NCGC00169296-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0 0 0 0 0 0 0 0 189 0 0 0 232 0 267 0 0 215 0 0 0 7 0 0 0 0 0 481 0 251 0 75 0 0 0 0 23403 117842 103571 104900 104156 104257 102674 107433 114189 103767 107647 106662 107806 111756 103771 111025 106507 98446
oroxindin 0 0 0 0 0 0 0 0 23 0 0 0 232 0 8 0 0 0 0 0 0 197 0 0 0 0 0 0 0 251 0 733 0 0 0 0 115032 117642 20182 16271 16679 21457 102674 14392 113818 103767 107420 14070 107806 16024 103771 24934 106507 98446
Morphine_3_Glucuronide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232 0 0 447 30 203 36 276 0 0 69 0 8 0 65 12 0 0 0 0 0 27413 26358 29582 27383 23834 28490 31903 24618 27880 25796 27033 25665 26294 23631 26574 24330 26269 27995
Glycohyocholic acid 101308 98504 96161 90201 95328 96764 93942 93040 97916 95765 94363 97510 103021 95855 96184 93360 90674 98999 6149 6780 8242 6681 5412 6477 7251 6028 6796 8124 7272 7856 10842 9370 8580 0 0 0 29765 34275 26633 25338 25496 32153 28596 27797 28177 27236 26526 25024 27969 27965 25561 23951 25482 27623
alpha-TOCHOPHERYL ACETATE 8 34 1898 223 579 43 87 346 628 231 312 264 218 237 240 0 206 0 0 42 496 243 666 791 315 96 965 2201 1464 660 2764 644 1422 5137 4996 3155 642 1627 1531 183 3689 617 3014 2832 2273 606 1697 1636 3780 334 1573 3673 1472 1856
Decaethylene glycol 5771 7295 4985 3356 4029 6476 3559 1067 5670 7394 4716 4600 6612 971 4226 4474 5597 5050 3767 3616 2663 2977 3083 2628 2516 1255 2358 2336 3260 3180 2316 2778 2038 0 0 425 34006 27245 36173 35129 33338 31068 32208 33928 33730 25670 31036 30654 30487 26789 28226 28668 31721 29242
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 2328303 2373505 2545880 2528944 2598492 2698606 2609612 2614635 2639490 2702570 2694180 2822196 2637099 2643568 2704476 2722045 2667880 2713325 97886 110879 108412 121484 134007 136916 121271 137476 142396 128898 99421 98334 82053 83181 63812 0 0 0 255 0 0 0 0 0 200 0 15 208 264 0 0 0 0 0 0 8
GLYCOCHOLATE 20030 28055 22406 19485 23077 24176 23628 23313 25648 21676 23968 22127 25524 22735 20601 22918 20340 22065 2005 3381 2962 1549 3139 2590 2786 3045 2854 2031 3267 2988 3474 2894 2668 0 0 0 3776 4304 5038 5708 4436 2001 4423 5844 3882 6675 2256 3766 4266 1877 6619 1277 1157 4426
LPC 16:0 5342778 5201820 5150665 5132405 5141868 5354658 5088837 5218953 5134679 5218406 5208533 5269362 5177629 5175074 5214214 5148368 5157793 5191302 2864986 3226978 3251751 3340748 3218512 3441523 3300432 3523427 3162679 2772419 2307215 1931443 1843895 1633406 1218292 3166 2961 1756 0 461 0 49 31 0 0 0 0 380 182 0 196 0 23 270 253 0
PC(16:0/0:0) 4563284 4857186 4571504 4480889 4749076 4787280 4624464 5003278 4938130 4927337 4857332 5195129 4766177 4844029 4815182 4715114 4865419 5111418 950767 8337751 8637006 947857 8662275 8568901 8629291 8429877 8768013 8177920 7907932 1587038 7305716 7222637 6184052 1404 1865 1065 128 1706 36 590 171 375 931 503 0 255 0 1662 9 0 301 63 300 330
Taurodeoxycholate 75 472 3887 3239 1279 2657 2909 5411 3995 4266 3543 4013 4316 4141 2915 4867 3619 3705 0 0 0 0 0 0 0 0 0 0 0 270 0 0 233 0 0 0 607 227 907 180 1246 0 214 819 1221 93 0 0 652 19 50 99 125 270
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 1335759 199346 278487 1322407 1350877 1365473 297028 195636 333934 187514 333719 1314201 274560 193247 304770 1377554 166352 214073 292470 318437 318820 336555 316483 328054 347428 323019 313047 298811 246975 199803 196148 183396 127347 0 0 237 0 116 351 365 199 463 199 0 0 0 286 0 10 366 0 240 0 0
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide 2266 3504 3293 4298 3568 4013 4628 3823 3480 3451 3785 4907 3951 2289 2268 4375 3022 2351 6431 4678 5214 5173 4024 4516 6696 6018 4420 5978 6398 6249 8275 8501 6811 1626 1747 844 1658 1645 1849 1844 1895 4382 1612 453 1979 2274 972 826 973 1541 1827 970 3364 1898
?-Tauromuricholic acid 0 0 390 676 260 88 165 36 271 556 776 32 248 365 1286 653 1331 556 0 0 0 0 0 0 0 0 0 0 255 0 0 0 0 0 0 0 2770 1966 1830 1032 1482 2960 1729 876 3118 1608 553 1736 1490 1577 2935 2015 2035 2615
Taurocholic acid 270 369 681 0 145 512 0 276 39 47 190 187 255 187 247 605 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231 493 673 291 349 4491 1215 1132 2859 2537 257 4409 3836 2779 4213 882 3171 3405 535
TAUROURSODEOXYCHOLIC ACID 101 213 274 214 229 181 0 11 0 0 0 246 567 191 708 577 0 187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245 490 0 0 875 0 6 11 228 0 480 6 401 0 0 0 0 516
LPC 18:3 365858 395005 397494 431710 422874 432477 424768 423931 423546 436448 451876 443588 443312 434492 436599 441594 433275 452473 3682 4057 3770 5085 4499 3802 5126 4511 3102 4268 4032 2621 2307 2438 383 0 0 0 796 57 0 622 148 931 548 191 1306 125 0 181 679 72 426 0 0 793
LPC 18:2 1703707 1828862 1827324 1928612 1888748 1937328 1968565 1966576 1998380 1991834 2007516 1995666 1923012 1948940 2003880 1951802 1938223 1982808 17974 28307 23257 29002 30478 29300 24045 30010 25805 22686 21797 18965 13254 14078 12796 0 0 0 547 401 1295 1796 130 590 1232 575 956 1025 639 1326 541 0 809 60 173 1014
LPC 18:1 9910325 9406008 9703196 9193577 9873316 9911215 9615558 9280864 9301540 9331240 9382913 8924671 9156832 8823050 9048455 9027614 8897752 8431005 288975 364261 355615 413324 405769 401697 354979 390368 393001 319386 303642 252306 215476 193743 149224 0 0 0 0 472 0 524 0 191 0 306 29 216 0 0 298 7 15 0 9 206
LysoPC(0:0/18:0) 221429 229749 235600 211956 248590 250727 251421 89959 274300 247443 94471 91823 237805 90507 93790 242159 88237 83523 2312 8577 16250 7928 12259 12268 12043 8111 8503 9064 4537 5735 13299 3388 4814 0 0 0 16 0 0 698 0 34 82 423 631 16 500 529 770 0 716 196 227 379
1-Stearoyl-sn-glycero-3-phosphocholine 5049678 5485138 4982336 5220316 5279923 5198460 5697176 5851952 5693357 5500976 5869282 5649420 5006174 5727145 5384422 5169128 5649724 5692460 10426942 10530078 10316582 10878388 10449564 10215984 10743038 10683775 10773757 10245606 9733025 9849746 9884764 10057530 8826020 11882 15883 13005 3591 1654 2522 1884 4095 2625 3173 332 1620 1252 1564 763 2750 628 440 858 2129 313
maltotriose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 0 0 568 205 618 0 0 391 0 0 0 6 33 6 0 0
Ceramide (18:1/16:0) 3411 3946 2827 4024 2743 3105 2482 2283 4411 3024 4347 2254 2719 4214 3507 3437 3917 2191 61537 55279 62428 55870 53877 55405 55058 50847 57772 61514 63180 66560 68306 70739 73001 5650 6503 4143 8341 7916 10893 7752 9656 6727 7019 6244 6213 5380 5106 5556 6790 5261 5448 3536 6260 5642
18:1(2S-OH) Ceramide 3817 3132 2934 3251 2234 1748 1946 2568 2646 2128 2495 2320 2763 2086 2873 1171 2453 2472 55799 57516 51905 51210 51779 51145 49751 53544 57772 53761 54417 61845 65459 62632 62416 4292 6351 5599 2242 1321 1788 1333 1326 1860 1716 1702 1565 1928 6 373 3028 2806 2625 2582 2080 1655
Pantethine 0 0 0 0 6 0 6 0 0 0 0 0 0 0 0 0 0 0 0 253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924 522 247 154 964 1689 29 755 410 186 8 277 832 7 6 228 744 0
Leucine_Enkephalin 459839 494376 492798 507767 527942 533215 519615 545083 552377 570101 560380 573667 582390 583685 582480 586014 600178 600232 2230 1905 2207 2518 3035 860 1338 2406 2657 2139 2310 2860 1668 3043 13732 0 0 0 516701 518775 510178 507954 504455 493855 498718 528235 494029 502990 509688 508922 521528 512766 487158 501904 492325 492299
C18 Dihydroceramide (d18:0/18:0) 10136 14418 9487 10392 10329 11993 8484 10341 11958 11128 9056 11558 7349 9728 8805 9509 9018 9245 50624 47529 48111 45430 46873 45483 42863 44289 51067 44965 40205 39453 44302 35566 31248 3726 10338 7947 2746 2895 2322 47 2222 1876 1861 1350 3292 1722 1434 1923 64 1031 641 1765 2002 1136
Biliverdin 477200 467837 469986 487325 473612 451710 442894 464232 447471 435383 429172 433654 405879 413992 406350 417962 402086 407035 12462 12678 13347 13196 11086 12277 12316 11879 13018 11636 11212 12205 13334 11225 9964 0 0 0 2487 2979 2279 3271 2672 2191 2469 2574 1873 3063 1757 2480 2308 2406 1222 1599 1567 2628
N-C18:0 Phytoceramide 200 26 225 249 17 231 239 0 0 0 0 0 0 0 11 214 0 0 0 0 0 0 0 0 0 0 0 340 0 0 0 0 0 2693 4923 848 248 6 880 435 1102 1783 152 0 1350 758 6 229 0 0 0 54 818 0
Deoxykhivorin 0 0 0 0 201 115 0 0 0 173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 6 0 0 0 0 0 0 0 0 0 0 0 7 0 204 0
Stercobilin 5060 4150 5793 5705 5315 5585 6389 5577 8276 6224 5765 6204 6505 6618 6250 6000 8205 6106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682210 703551 742991 693990 717577 751124 739904 717226 741389 746854 744835 749237 726324 765379 791696 753689 748309 763423
Glutathione oxidized 23 0 0 53 257 113 10 0 0 0 0 25 30 306 96 0 232 0 56750 48821 50651 50477 46176 49002 58045 46816 53472 49267 55615 53596 56574 55080 64410 0 0 0 710 92 65 0 45 38 878 0 244 991 321 0 260 212 6 11 7 1191
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 38968 14481 12382 46556 36807 39909 38750 38491 41348 14088 39887 35406 10031 42053 10888 11345 10793 14492 89172 85738 75557 71248 75839 67231 86307 67011 69697 61660 48847 51668 66517 51258 41598 311 262 126 0 1088 455 654 227 924 906 1277 299 675 535 1037 148 0 636 378 760 213
Voacamine 219 431 0 0 308 198 289 0 0 0 0 228 0 0 0 0 369 28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215 0
SPHINGOMYELIN 635360 644336 640474 660588 621023 567170 583461 604786 568790 640040 610632 586440 557065 563119 554767 524260 493452 508921 272148 238330 244387 284078 220660 261450 227990 302815 293915 232608 311610 326034 323389 305183 331755 3250 1751 222 5165 5026 5432 3957 5890 4769 4942 3776 3107 3211 2783 2344 4382 4272 2577 1643 3668 2874
alpha-Hederin 214 0 369 1217 0 390 1596 292 0 15 428 903 42 63 908 653 732 850 83043 90397 90161 73804 77360 75527 75768 81389 70034 76252 76426 67405 66629 62350 28782 0 0 0 171 279 294 0 0 0 492 9 0 297 0 303 433 690 269 8 339 0
PC(16:0/18:1(9Z)) 3593726 3718395 3676994 3775955 3750430 3717864 3745500 3794924 3706109 3783785 3728996 3765635 3716841 3846864 3800819 3790467 3814702 3767073 4013064 3681214 3961547 3946627 3662208 3373465 3661201 3730201 4065012 4107848 5237031 4630092 4775532 7819774 9055079 104133 169071 93516 24572 27687 26409 4469 15708 3486 18854 13688 11414 12144 3780 9684 11167 12398 10711 10546 10454 11210
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 196764 205638 261899 241869 261150 235055 222754 277342 1089895 239655 1076122 1063316 1066542 1013318 1049672 1019149 1031597 1034113 11185052 11108256 10813757 10524200 10572281 10464476 10639477 10358030 9882265 9730417 9528536 9479173 10366727 9638793 9312726 12670 3782 9474 851 578 1624 337 1578 512 0 37 601 433 191 224 96 180 0 580 442 100
FAD 0 218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26519 26008 27823 22680 23354 23601 27633 30682 22389 23813 23355 25732 32197 26718 6991 0 0 0 49 2486 1854 1719 2417 2026 2605 2150 704 1039 2261 3050 2288 2928 1893 2419 1222 1690
Flavin??adenine??dinucleotide 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18260 19146 43340 16405 15760 10630 18754 12038 12571 30030 13050 9585 19491 20757 21295 0 0 0 2570 0 0 0 276 38 362 0 0 209 23 412 100 270 7 288 0 299
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 203 0 231 0 0 0 0 0 433 0 0 186 0 195 6 0 24 278 17 0 207 86 1217 785 311 0 0 22 0 0 1142 607 0 516 0 0 0 208 0 0 627 0 454 0 0 203 0 0 0 0 0 1001 0 0
PC 17:0-20:3-d5_ISTD 5420 5055 5488 5468 5319 6136 6428 4929 8606 6350 7366 8883 5882 9343 6036 7302 8596 8082 30711 31929 31172 32741 28360 26299 26640 22893 28530 21387 19037 16721 16858 15276 15560 0 0 0 272 197 12 194 272 0 477 0 0 290 271 0 498 203 760 0 0 6
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2335 3147 1869 3432 2300 3128 3306 3825 3037 3525 4139 3490 3058 3343 3595 3635 4653 3772 0 0 0 0 0 529 0 0 0 0 200 0 0 0 0 0 1158 0 33 0 0 0 0 474 0 562 24 161 0 317 6 0 219 0 0 298
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0 0 0 0 0 0 204 0 0 0 0 0 0 325 265 0 0 6 573 46 18 799 630 0 1715 651 0 0 1331 0 1138 20 19 0 0 0 10 57 34 753 0 713 171 1230 535 294 376 192 239 113 0 560 212 216
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 439 206 0 89 448 205 9 0 0 294 0 224 319 0 545 197 724 8 580 408 966 0 268 608 4566 20 1314 0 0 1051 0 414 560 0 0 0 741 0 0 466 475 678 513 0 207 0 235 801 0 327 758 193 0 858
hyocholic acid 194 240 289 142 272 1156 72 205 277 440 232 180 203 152 320 171 304 254 1333 296 19 11 389 336 0 0 0 11 0 75 0 0 20 0 0 0 255 1938 2058 826 1665 2391 1428 1164 1040 618 1693 1182 1000 1398 1396 1342 1413 1949
Cholic acid 817 2175 2008 1711 2516 1802 1053 606 1352 1838 1689 1907 2230 1826 1631 951 745 1456 1175 751 1602 0 0 520 248 153 17 1114 306 412 532 0 0 0 0 0 11133 9662 10941 8397 8177 11442 7419 10198 8316 8664 8956 10130 9654 8875 11179 12061 10703 9162
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0 0 0 266 0 0 0 0 21 0 0 0 0 0 0 0 0 27 0 3804 1791 429 5670 2648 0 474 6379 2125 1625 1004 0 829 329 315 247 0 0 0 0 0 0 0 0 0 0 0 0 0 210 0 0 242 194 0
(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0 8 0 0 0 0 0 192 248 0 0 0 0 216 192 331 0 0 642 1755 0 86 419 469 0 0 898 2763 172 0 0 640 938 0 0 215 0 195 0 174 0 0 0 0 0 0 0 0 0 0 0 0 0 0
TAG(50:1) 8333 226190 231081 243290 234724 226241 4266 225990 222715 222815 235871 227349 558 22726 20398 11289 18604 24458 1173 147666 138348 135862 118463 115319 3488 104306 99322 99873 88271 82236 5784 73629 70852 82667 10318 8758 2577 1093 623 862 397 1173 1200 4286 1967 722 183 1846 1654 1873 1052 1184 1646 2913
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N 1091000 219535 2485724 1808110 229369 1651237 236460 1066168 721208 2081075 363134 730383 235933 833930 1218453 2103681 353191 1454186 1294645 1252520 1563924 1052516 1485512 1131267 140298 1802102 1058196 910134 137885 1040522 357935 1110902 1204247 132866 859627 492390 2480691 330624 669222 856391 214613 1885665 2000021 1735628 1821851 1923100 636881 1777009 2175166 2099584 1778842 1751938 2524874 1579165
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 41 0 274 0 197 0 0 0 0 0 0 0 0 0 0 0 0 661 1654 2372 1817 188 1831 790 2779 652 2755 1864 3019 2154 792 2924 1231 184 646 0 0 389 0 0 435 0 0 0 0 0 28 0 0 223 0 0 0 0
2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid 0 0 26 0 0 0 600 0 6 0 0 0 0 0 0 0 0 0 293 0 1201 0 657 44 769 0 0 0 0 1107 431 900 0 0 0 0 0 0 333 0 0 380 0 0 0 0 0 0 0 0 0 0 0 187
2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 6 0 0 0 337 251 0 0 6 0 0 0 0 397 0 0 0 216 2465 2064 3708 666 2257 1412 2153 3787 3223 5881 3176 695 3808 316 121 30 4631 1442 0 0 0 0 0 0 0 0 306 0 0 216 0 0 9 9 0 0
w/o MS2:NCGC00381097-01![(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14602 16243 14207 10006 9569 13020 9236 12182 8025 7299 270 5298 7231 6461 2169 163 409 360 826 0 140 0 7 0 7 0 0 0 0 0 0 0 0 0 39 10
w/o MS2:Rivulariapeptolide 1121 0 0 0 0 0 0 254 0 0 0 0 0 0 11 208 0 210 0 15297 14204 14169 11594 16557 10466 19420 15826 10962 10741 10816 9497 6087 6077 5690 0 687 0 0 7 0 0 0 0 0 0 0 198 0 0 195 0 0 0 0 0
w/o MS2:Lubiprostone-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 40 0 245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28 30 0 0 0 311 0 0 0 0 0 315 0 0 7 448 0 0
w/o MS2:Treprostinil-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 252 0 0 0 0 0 0 0 0 0 542 9558 8308 7717 8984 8311 11111 6163 6062 3275 8283 7190 6867 8819 1669 4536 239 0 483 24 0 196 0 0 0 0 355 0 360 0 0 0 218 358 0 0 206
w/o MS2:Massetolide A (WLIP/Viscosin/Massetolide molecular family) 6 0 209 0 454 0 0 235 0 0 0 201 0 0 844 0 0 8 260 92 0 91 0 8 0 218 0 0 301 0 9 0 0 0 0 0 282 0 0 0 342 0 0 261 489 414 0 422 0 247 0 0 280 0
w/o MS2:yessotoxin 0 0 0 0 0 0 265 0 0 248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:NCGC00180313-02![17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate 2004 3234 4280 1801 882 3204 3768 5337 4006 3015 4842 2832 3342 3054 2374 3867 2119 4049 1193 301 375 86 253 135 36 39 11 92 0 9 0 107 132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:gramicidin S 0 0 205 0 209 0 0 0 0 0 0 25 0 207 0 0 0 0 53657 59324 48402 54431 53272 54041 54885 54814 52234 45532 44477 45090 45332 48446 33318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204 316 0 257
w/o MS2:N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE-CoA; (Acyl-CoA); [M+H]+; 0 0 6 226 0 214 0 0 0 0 0 0 115 0 264 0 0 0 82200 79107 73491 75016 76525 79058 74277 67618 69273 64788 60638 30061 71690 62737 42501 0 0 0 0 0 0 0 320 0 191 0 0 259 0 0 24 0 0 0 0 0
w/o MS2:NCGC00380765-01_C53H88O25_ 0 0 0 0 0 0 318 0 0 0 0 0 0 0 179 220 415 7 97 643 1539 1000 2111 0 180 1124 1517 617 388 2605 2644 1532 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272 0 0 0
w/o MS2:NCGC00384810-01! [IIN-based on: CCMSLIB00000847964] 0 0 0 0 0 6 0 0 9 0 0 0 0 0 0 0 0 0 779 946 1905 143 107 0 78 543 877 1344 1440 2374 0 669 21 0 0 0 0 0 0 0 0 0 0 389 0 0 0 8 0 0 0 0 0 0
w/o MS2:DrugBank-DB03207-CoA; (Acyl-CoA); [M+H]+; 189 0 0 0 0 0 0 381 0 0 0 0 0 0 0 0 0 0 28170 7233 33551 35518 12505 20878 33400 16040 1954 19076 6065 31675 17134 7151 10219 6 0 0 433 0 0 0 0 0 0 580 0 0 272 0 70 7 0 0 0 0
w/o MS2:(2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0??,?????.0???,?????.0???,?????.0???,????]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11472 2499 3252 2034 3012 1575 11351 10573 8315 2754 10702 1921 2156 11795 3024 3317 7404 10589
w/o MS2:NCGC00385357-01_C54H88O24_(3beta,5xi,9xi,13alpha,16alpha,18xi,22alpha)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,23-dihydroxy-13,28-epoxyoleanan-22-yl acetate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496 0 0 0 0 245 0 0
w/o MS2:DrugBank-DB03004-CoA; (Acyl-CoA); [M+H]+; 274 0 0 197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272 291 0 0 0 0 0 0 0 204 0 216 0 0 274 0 0 0 0 0 0 0 0 261
w/o MS2:NCGC00384624-01_C55H84O25_4-O-Acetyl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242 0 0
w/o MS2:NCGC00169399-03!(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid [IIN-based on: CCMSLIB00000845398] 0 0 0 0 0 0 0 249 0 0 9 0 0 0 7 202 0 245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7947 6852 4100 7318 5644 6105 8058 1558 7587 6367 4357 5628 6188 6033 5604 6363 3686 5385
w/o MS2:2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391 0 0 0 26 0 0 0 0 440 6 234 0 0 0 0 0 299 0 0 0 0 0 0 16 0 0 0 0 0 0 0 26 0 234
w/o MS2:3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid 214 345 0 0 435 0 205 0 0 0 0 208 0 260 605 0 0 0 4616 4535 4473 4430 4303 4419 5384 5893 7870 4307 2714 2588 2457 2428 909 0 0 0 0 7 187 0 0 0 190 0 201 0 0 6 0 0 29 7 0 0
w/o MS2:S-Adenosylmethionine-CoA; (Acyl-CoA); [M+H]+; 219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32465 23870 34206 16350 28854 31839 22369 26726 27815 33920 11920 32910 37117 24565 37226 15267 7608 11486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434 250 0 0
w/o MS2:SR11254-CoA; (Acyl-CoA); [M+H]+; 429 0 658 0 0 201 0 0 0 0 468 0 0 0 0 0 8 398 26 393 3031 3141 2040 5059 2525 5189 220 1800 8700 47 7560 1551 731 670 1296 0 406 230 0 0 0 170 0 0 247 0 237 18 0 0 0 0 0 0
w/o MS2:DP7 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3410 1831 3375 7238 2880 1868 1051 27 2517 359 1348 5789 4451 2489 1388 723 1777 676 0 0 0 0 0 0 0 0 0 12 0 10 0 0 0 0 0 0
w/o MS2:Escin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7297 1621 525 1368 2192 1514 5418 1109 2836 2477 271 1323 6278 314 1447 0 599 2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396 0 0 0
w/o MS2:Spectra matches to compound Massetolide B (WLIP/Viscosin/Massetolide molecular family) 237 0 0 0 0 0 235 0 0 0 0 0 0 0 0 382 0 0 247 1758 9 1308 8181 14816 7845 11557 13108 20569 25121 30039 11046 23904 19577 188 0 0 0 0 0 0 0 0 0 186 0 0 0 0 299 0 0 258 8 0
w/o MS2:TAG EST 70:4; 16:0-(9-O-18:0)/18:2/18:2; [M+NH4]+; CE 20V 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23694 12638 16601 15963 12581 18607 30667 15449 7394 20787 24857 5717 13171 16365 22506 1125 18 204 0 0 0 0 0 0 0 307 0 0 0 0 0 0 0 0 0 0
w/o MS2:Lisinopril-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 0 0 216 0 0 199 0 0 563 0 0 0 27 0 0 0 0 0 564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215 0 245 0 0 0
w/o MS2:Rivulariapeptolide 1155 39150 43259 39819 43719 41117 43965 43833 44656 46244 39905 48031 41979 35683 43089 38376 41188 42815 41662 0 0 0 1301 223 0 223 325 304 0 0 8 0 784 106 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 26 0
w/o MS2:[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate 0 0 0 275 0 0 0 0 0 0 0 197 0 0 0 0 0 0 372 0 182 583 955 2950 1614 10415 15985 12567 13029 4596 2159 6353 1858 0 0 0 0 0 205 213 0 0 0 0 0 0 0 293 0 230 218 0 0 244
w/o MS2:Darusentan-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 237 0 0 0 0 0 0 0 296 0 0 15787 40047 34825 18321 7803 34419 11629 16695 10453 15088 32647 6149 14044 29048 10709 0 0 15 9 0 0 0 0 0 0 0 0 0 0 0 273 0 7 0 0 0
w/o MS2:NCGC00180545-03! 0 0 0 0 0 0 0 0 0 0 0 194 0 0 0 0 0 0 5765 5318 6860 6550 6001 7070 10389 1835 2154 9558 5847 5796 7176 5425 4667 0 0 0 203 197 415 0 0 0 0 0 0 0 0 0 273 0 198 0 0 187
w/o MS2:Lintitript-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 229 0 206 0 0 0 0 0 0 0 0 0 0 0 5144 6771 3218 5238 7654 7313 3278 5664 5056 2181 2070 779 1044 5678 1413 134 1165 1018 0 202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:(3??,5??,9??,16??,18??,22??)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-glucopyranosyl-(1->2)]-??-D-glucopyran osiduronic acid 6817 3956 2704 4068 4134 5266 3250 6086 4480 4644 3024 4326 3633 3505 4054 2667 5848 3597 0 39 704 934 516 0 918 661 1289 2328 472 982 694 371 0 9 607 212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529 0 0 0
w/o MS2:CHEBI:52976; (Acyl-CoA); [M+H]+; 5349 7102 5397 8057 8201 8216 8160 5949 5743 5478 5938 8216 6303 5628 6060 6775 8081 7968 21 0 16 419 716 486 0 615 0 528 235 0 644 331 601 1168 0 0 0 0 0 0 0 0 0 0 0 0 11 0 0 0 0 0 0 0
w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate 0 0 0 0 0 0 0 0 0 0 209 0 0 6 0 0 0 0 27292 28326 28359 7208 24392 19255 8402 21431 4546 10961 13227 7591 16464 9816 2047 1734 735 21 0 251 0 219 206 0 0 0 0 192 0 0 0 0 0 0 0 0
w/o MS2:PFSM-ammonio; [C26H22F33N2O7S2]+ 0 0 271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:Rivulariapeptolide 1185 8136 8092 7429 8244 6123 9385 7108 6300 5637 6923 8898 8813 8050 6557 8165 7984 9285 5913 0 537 0 657 12 0 0 0 190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192
w/o MS2:S-Octylglutathione-CoA; (Acyl-CoA); [M+H]+; 7166 9443 6348 6844 6389 5730 7070 8188 7441 8321 8916 5775 6709 8652 2376 7521 3702 7614 632 508 131 525 383 1514 1120 1386 1701 556 2089 588 1214 1065 823 0 0 0 0 0 0 0 0 0 252 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7892 3513 4223 6640 10501 4546 7498 10225 4348 4097 4095 5934 7414 4007 3001 1303 0 0 216 0 0 0 0 0 0 0 247 0 0 0 0 0 0 613 0 0
w/o MS2:4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 610 0 0 0 0 307 0 0 0 0 0 0 685 0 0 1345 0 465 550 539 0 1105 124 553 108 680 0 0 0 7 0 0 0 0 0 238 0 0 0 0 0 0 0 0 0 0 320 0
w/o MS2:MOXALACTAM (HYDROLYZED)-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 665 0 0 0 21 0 0 0 0 662 0 7 642 614 1104 623 17 0 140 66 0 21 582 3264 873 1262 651 0 21 0 0 0 0 0 0 216 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid [IIN-based on: CCMSLIB00000846988] 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265 0 11 15610 24365 14569 12059 9410 12390 12616 4529 4833 5125 3871 4363 4928 4317 3252 0 0 0 0 0 0 0 0 224 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:ManXylManGlcNAcFucGlcNAc 0 0 0 0 0 0 0 294 0 0 0 0 0 0 0 0 354 0 0 0 818 0 1130 514 0 538 565 0 0 42 689 72 783 0 281 0 0 0 6 0 0 0 0 0 0 0 0 0 0 25 0 0 0 0
w/o MS2:PubChem CID: 44580202; (Acyl-CoA); [M+H]+; 0 0 0 0 8 0 0 0 0 564 0 0 0 0 0 0 0 0 0 0 1937 771 0 0 0 50 1405 2103 0 1613 773 214 0 273 266 0 0 0 0 0 0 531 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:Pemetrexed-CoA; (Acyl-CoA); [M+H]+; 0 0 253 0 0 0 8 0 7 203 0 0 0 0 0 237 0 0 0 0 0 21 0 453 0 0 0 0 1328 736 0 74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:DrugBank-DB03417-CoA; (Acyl-CoA); [M+H]+; 239 0 0 0 0 0 0 0 0 441 0 0 0 0 199 0 0 0 80 0 1554 1199 199 20 528 689 0 1126 652 0 0 0 0 0 179 0 0 0 0 0 0 0 0 533 0 245 0 0 0 8 0 0 0 0
w/o MS2:Sp-722-CoA; (Acyl-CoA); [M+H]+; 0 0 0 626 203 0 0 0 0 0 0 0 249 0 0 0 0 0 6987 10585 3020 9091 8697 1902 3322 7761 5269 3922 6321 2446 1815 7138 2628 818 2949 972 0 0 0 0 243 0 0 208 0 0 0 318 214 185 0 0 0 0
w/o MS2:PF-00356231-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 657 0 7 232 0 0 0 0 0 0 0 198 0 10203 10091 10973 11130 3135 8342 19778 5860 9653 15469 8565 14802 8658 14065 9836 3412 43 4499 7 0 0 0 0 0 0 0 342 0 0 0 253 0 0 0 0 0
w/o MS2:PubChem CID: 44580194; (Acyl-CoA); [M+H]+; 0 300 0 0 0 0 0 0 6 0 0 0 0 0 379 0 0 0 5427 5282 4295 10977 5088 6492 5737 2201 140 1306 1155 5805 9024 5685 2397 2175 2355 2001 0 0 0 301 0 0 0 0 0 0 448 0 0 242 0 360 0 0
w/o MS2:3,5-Diiodotyrosine-CoA; (Acyl-CoA); [M+H]+; 0 0 236 0 0 208 0 0 0 0 0 0 0 0 0 0 0 0 369 870 203 949 1107 0 313 823 83 239 19 0 0 510 582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351 0 0 0 0 0
w/o MS2:LY374571-CoA; (Acyl-CoA); [M+H]+; 6 0 0 290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839 678 9 1110 3782 12563 4240 17820 5135 10335 25524 17322 14101 22025 7976 172 569 0 278 0 0 0 0 0 0 0 8 10 0 0 0 349 0 0 0 467
w/o MS2:Glutathionylspermidine-CoA; (Acyl-CoA); [M+H]+; 2622 2558 2276 6136 3708 3591 4507 2951 4828 3178 4194 3289 3120 2558 1902 3008 5021 2961 0 0 0 0 0 0 205 0 0 0 485 205 390 0 345 0 0 0 212 0 0 0 0 0 0 0 0 0 222 0 0 13 0 0 0 0
w/o MS2:FT-thioether; C27H18F37NO4S2 4998 6644 6615 3890 5870 5039 5137 4588 4832 5557 4451 6404 5378 3093 4711 3680 3890 3613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:Stenothricin I 5008 3906 2937 3222 5305 5234 4403 5769 4117 3994 4243 3923 4056 4779 5276 4337 4568 5718 0 0 0 430 248 0 0 11 0 0 396 242 0 0 0 0 0 0 0 0 0 0 211 233 0 0 0 0 0 319 0 0 0 0 0 0
w/o MS2:Dihydrofolic Acid-CoA; (Acyl-CoA); [M+H]+; 0 0 0 7 0 197 0 0 0 0 0 479 0 210 0 0 0 0 3408 67 5342 7670 1416 2448 3681 5167 1924 383 2618 2830 2828 2036 233 0 12 0 0 0 0 0 0 194 276 0 0 0 0 0 0 0 0 0 374 0
w/o MS2:Malonyl-ginsenoside Rb1 701 0 1009 923 15 68 324 251 146 0 0 1030 472 1502 2844 177 594 729 643 0 438 228 1514 360 0 445 14 0 651 0 261 0 0 0 571 703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554
w/o MS2:1-Menaphthyl Glutathione Conjugate-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 0 0 0 231 0 0 0 0 45302 44413 38094 24711 11294 42505 19639 17214 3237 10093 7775 35872 40932 7982 13427 0 0 0 0 0 203 212 301 0 6 0 0 212 0 0 0 0 0 0 0 8
w/o MS2:2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 0 0 0 288 0 0 0 0 0 0 0 0 0 342 0 0 0 0 4925 7035 2680 11412 12814 6894 5670 8765 10323 6000 5088 2656 7127 3419 6857 0 0 462 0 0 0 0 0 0 0 0 0 252 0 0 0 0 0 0 0 0
w/o MS2:Irganox1010 41941 33071 37351 39712 38254 38832 42542 37942 37950 38399 39901 38514 42329 35966 35944 34791 39441 40981 7808 7755 6429 6467 7003 6906 6366 5926 5571 4824 4667 4600 4023 2930 2884 221 501 325 50452 49088 42147 34685 30953 27632 22551 20348 18846 17834 17124 16851 18246 15607 16761 18165 24452 24979
w/o MS2:CYCLOSPORINE 0 0 0 0 0 269 0 0 0 0 0 0 0 0 10 0 0 110 0 1298 0 190 661 0 0 664 0 1244 600 0 0 0 19 205 0 0 0 0 0 0 0 0 0 0 0 0 0 393 245 0 0 0 14 0
w/o MS2:Kurahamide B 8 0 0 0 0 0 0 0 25 0 0 0 0 0 0 0 0 0 7909 6030 13644 8089 10321 10724 5587 4597 5613 10082 14798 14184 3196 10182 6611 1366 1469 1333 0 209 0 0 0 248 0 0 0 0 0 0 0 10 0 0 0 0
w/o MS2:Repaglinide-CoA; (Acyl-CoA); [M+H]+; 5595 5819 8014 4169 4670 6676 5370 4158 7532 6233 7909 6890 8356 7448 7436 7601 6318 5774 0 59 10 0 0 0 0 43 8 0 455 0 6 0 63 0 0 0 0 0 0 0 0 218 0 188 0 0 0 0 0 9 0 0 0 0
w/o MS2:Cefixime-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10852 8855 3412 4517 7097 5191 3932 1970 10809 3323 9339 9072 8472 4674 7808 2342 0 267 0 0 507 0 0 215 0 186 0 0 0 0 0 0 0 0 0 211
w/o MS2:Cefazolin-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 9 293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217 0 0 0 0
w/o MS2:[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate 0 0 0 0 0 24 0 0 0 0 0 0 0 0 0 0 0 0 2071 633 2266 2918 3124 7219 5947 4976 2156 5420 8016 3096 4237 3387 3272 2750 667 130 0 0 0 0 0 0 227 0 0 0 7 0 0 0 0 0 0 0
w/o MS2:3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid 0 0 0 0 0 0 0 0 230 0 0 0 0 0 0 0 0 0 9627 5671 7964 2529 4403 5977 4912 6835 5343 4051 3610 3999 4589 4105 2895 1118 29 606 0 9 0 0 0 0 0 0 0 0 0 0 0 0 10 0 6 0
w/o MS2:NCGC00385746-01_C59H96O25_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]- 462 0 0 0 0 0 0 0 0 0 0 7 0 277 0 0 0 689 2240 4123 8336 7227 8500 5216 10722 3519 7853 9465 8240 6137 2235 7417 6668 2062 303 0 0 0 194 0 0 0 0 0 0 0 0 0 259 0 0 0 0 0
w/o MS2:Leucinostatin Y 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 213 43548 84321 88475 82586 18417 77992 78434 86122 79216 69460 54750 77680 15513 68887 23851 0 0 0 0 0 0 0 204 0 0 0 384 0 0 585 191 0 0 0 0 408
w/o MS2:Man3GlcNAcFucGlcNAc 0 0 0 0 0 0 6 258 0 0 0 339 0 0 0 7 0 0 6213 8391 5615 4644 2835 5246 6809 7384 8123 5321 8719 7966 11699 2970 5431 1068 481 521 0 0 0 0 0 0 0 0 0 0 221 0 236 0 0 0 0 0
w/o MS2:Cefotaxime Group-CoA; (Acyl-CoA); [M+H]+; 0 0 185 0 0 0 0 0 0 0 0 0 0 0 202 0 0 0 15976 16842 2704 15787 22407 29169 14766 6604 1518 4376 16613 3479 18686 5831 11393 21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19 0 0 0 0
w/o MS2:NCGC00384620-01_C60H96O23_(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270 4784 552 2712 4569 3903 7090 4845 5923 5896 4536 2729 7155 2961 6377 3392 1268 644 6 0 0 0 0 0 0 0 0 0 0 25 0 0 0 0 0 0 0
w/o MS2:Raltitrexed-CoA; (Acyl-CoA); [M+H]+; 0 184 0 0 0 0 285 0 0 0 0 0 0 0 0 0 0 0 33086 12455 11345 41882 5719 31351 5427 25474 7997 2611 23866 15465 15173 17183 15319 0 0 0 0 41 0 0 0 0 0 0 203 0 0 0 0 195 0 0 0 0
w/o MS2:CHEBI:28533; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 3764 4649 24786 33961 15676 4258 18354 4570 30854 7579 30955 26744 7966 15245 17646 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 244 0 0 0 0 0
w/o MS2:Methylumbelliferyl Sialic Acid-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 413 0 0 0 0 0 0 0 61126 65300 27696 57166 6150 50262 52191 52392 48838 12211 24886 48264 41790 38022 16783 0 0 0 0 0 230 0 0 0 0 220 0 204 0 0 0 0 0 0 215 0
w/o MS2:THC-CoA Analogue, 7; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553 781 1602 3600 5642 5987 6511 15506 13387 16620 8592 11544 17616 18402 10537 42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201 0 0 0
w/o MS2:Sp7343-Sp7964-CoA; (Acyl-CoA); [M+H]+; 0 0 265 56 0 220 0 677 8 0 257 192 15 0 0 0 0 500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265
w/o MS2:3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106448 89413 86248 67951 100041 80377 69611 75388 79741 59276 50695 59970 58103 46831 20764 1497 1138 1053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304 0 0 0
w/o MS2:[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 0 0 0 0 190 0 0 0 0 0 0 0 0 0 0 0 0 0 123010 111593 93096 114656 98657 99356 109770 116921 94533 84135 75359 63473 82040 77760 37542 7662 1921 736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:NCGC00384722-02!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000849045] 0 0 0 73 0 0 0 0 0 9 0 0 0 0 0 0 0 0 42283 38455 28940 31818 30813 27156 23576 30086 21258 20693 15679 19770 15963 14225 12223 0 811 0 0 0 0 0 0 0 0 377 26 0 456 242 0 0 0 0 0 0
w/o MS2:[3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 0 0 0 0 0 0 198 0 0 0 0 0 0 0 0 0 0 0 46220 39269 42043 34658 26677 37034 33193 28078 21627 20470 13744 15183 19788 21302 13011 1424 89 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0
w/o MS2:(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 3868 5130 6439 6068 4542 5967 3596 4946 5230 4994 4638 6419 4888 4985 3728 4571 6234 4047 0 0 0 0 12 0 427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36 0 0 0 0 0 0 0 0 0 0 32 0 0 0
w/o MS2:NCGC00381008-01_C58H96O27_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-23-hydroxy-16-(pentopyranosyloxy)oleanan-3-yl O-beta-D-glucopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]- 0 309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248 0 206 0 0 0 0 0 0 0 0 0 0 190 226 0 0 260
w/o MS2:NCGC00380544-01![5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate 12 0 0 70 102 0 0 0 7 0 8 0 0 0 0 192 10 0 0 0 0 0 0 0 0 0 168 0 0 0 371 0 0 0 0 0 0 0 0 267 0 196 0 0 0 0 0 0 0 0 215 0 0 0
w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate 0 0 0 0 205 0 0 201 0 0 0 0 0 0 0 0 0 0 6720 4076 212 193 4822 4879 4587 2048 1953 3573 6900 1687 3758 6197 1544 441 998 0 469 318 260 0 0 0 0 0 435 0 205 0 0 221 320 0 207 0
w/o MS2:[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate 0 191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 0 0 0 0 0 0 188 0 198 0
w/o MS2:Rosuvastatin-CoA; (Acyl-CoA); [M+H]+; 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31 0 0 0 0 371 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:10-Formyl-5,8,10-Trideazafolic Acid-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 200 0 0 0 0 0 0 0 0 0 208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577 0 0 0 0 0 0 0 0 0 0 0 12 0 303 0 0 0 0 0 0 0 0
w/o MS2:NCGC00381072-01_C59H92O27_(3beta,5xi,9xi,15alpha,16alpha,21beta,22alpha)-22-Acetoxy-15,16,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl alpha-L-arabinopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid 0 0 0 0 0 0 0 0 0 0 0 9 0 0 273 244 0 0 0 237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334 302 12 0 0 0 0 0 0 0 0 0 254 0 313
w/o MS2:(3??,5??,9??,16??,18??)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-xylopyranosyl-(1->4)-??-D-glucopyranosyl-(1->2)]-??-D-g lucopyranosiduronic acid 0 0 620 0 0 657 0 0 0 327 0 0 0 656 629 0 7 0 29727 26179 25648 25116 30727 23946 24903 27964 22880 21387 27684 19498 14854 27883 28549 7094 2591 2560 0 0 0 49 0 0 0 0 0 0 0 0 8 0 0 259 0 0
w/o MS2:(4-Hydroxymaltosephenyl)Glycine-CoA; (Acyl-CoA); [M+H]+; 0 9 6 26 0 0 0 0 301 0 252 0 499 0 0 344 0 0 0 279 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297 0 0 254 0 0 0 0 0
w/o MS2:(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr-CoA; (Acyl-CoA); [M+H]+; 188 0 0 0 0 0 0 0 0 0 0 0 0 0 606 0 0 0 2882 661 1947 5300 24 2692 2062 2817 1858 1593 6481 3887 1589 8698 3612 415 1286 236 230 0 0 0 281 0 0 0 0 0 0 0 0 0 0 0 0 0
w/o MS2:CID11286315; (Acyl-CoA); [M+H]+; 0 0 592 0 190 0 35 190 0 250 866 686 1197 0 0 0 0 0 6781 713 1831 2793 5324 1951 1429 3815 4112 1156 4202 1788 4416 8419 5295 2799 271 110 0 491 319 0 220 0 8 191 0 0 0 0 31 0 0 0 0 0
w/o MS2:NCGC00385241-01_C59H96O26_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-{(2beta,3beta,5xi,9xi,16alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2,16,23-trihydroxy-28-oxoolean-12-en-28-yl}-beta-D-galactopyranose 0 0 0 23 0 0 320 0 255 0 0 0 0 0 0 179 674 0 10496 1557 4651 2048 922 598 5139 4126 3518 80 6748 4291 3105 277 6432 1208 0 192 0 0 0 0 0 563 0 0 0 0 0 0 568 0 351 0 0 0
w/o MS2:C33:0-CoA; (Acyl-CoA); [M+H]+; 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 9094 6741 5520 7398 6181 6479 6398 8011 8001 5323 4318 8467 5717 4884 3851 0 0 0 0 262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260 0
w/o MS2:CL(57:3) 0 0 0 0 190 0 0 0 0 0 0 0 82 0 0 0 0 0 3939 2698 1846 921 501 5530 1997 5152 1989 2980 3928 3569 5531 5692 5105 1336 0 417 0 0 0 0 0 0 0 230 0 0 0 0 0 0 249 0 0 0
w/o MS2:PFSA-perfluoroalkyl_branched_C3; C23HF47O3S 0 0 245 187 0 0 0 0 192 268 326 0 0 0 0 224 0 0 0 0 0 211 0 0 0 0 0 0 0 210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226 0 0 0 0 0 0 0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name retention index quantitated m/z KEGG PubChem identifiers
TRIMETHYLAMINE 3.278 60.08071 NA NA
ACRYLAMIDE 2.019 72.04404 NA NA
BUTANAL 4.196 73.06444 NA NA
TRIMETHYLAMINE N-OXIDE 0.814 76.0753 NA NA
2-Aminoethanethiol 2.901 78.0335 NA NA
Dimethyl sulfoxide 1.017 79.02099 NA NA
Dimethyl??sulfoxide 0.901 79.0212 NA NA
Pyridine 1.111 80.04887 NA NA
CROTONIC ACID 8.354 85.02856 NA NA
2-Pyrrolidinone; AIF; CE30; MS2Dec 1.233 86.05975 NA NA
2-Pyrrolidinone; AIF; CE10; CorrDec 1.908 86.05981 NA NA
2-Methylpyrrolidine 1.038 86.09639 NA NA
Putrescine 0.67 89.10717 NA NA
Sarcosine; AIF; CE10; MS2Dec 0.945 90.0549 NA NA
Lactamide 1.019 90.05515 NA NA
Aniline; AIF; CE30; CorrDec 1.62 94.06526 NA NA
Ortophosphate 0.905 98.98399 NA NA
2-Piperidone 4.096 100.07559 NA NA
Cyclohexylamine; AIF; CE10; CorrDec 1.597 100.11168 NA NA
5-VALEROLACTONE 0.818 101.05976 NA NA
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 0.918 102.05515 NA NA
2-Hydroxyisobutyric acid 3.085 103.03902 NA NA
Choline 16.42 104.10638 NA NA
3-Aminophenol; LC-tDDA; CE10 2.091 110.05999 NA NA
Cytosine 1.053 112.05029 NA NA
URACIL 0.908 113.03458 NA NA
CREATININE 16.616 114.06593 NA NA
GAMMA-CAPROLACTONE 1.181 115.075 NA NA
Prolinamide 0.697 115.08648 NA NA
PROLINE 0.698 116.07027 NA NA
Butylisopropylamine 13.852 116.14344 NA NA
Betaine 8.929 118.08588 NA NA
Betaine; CE30 17.43 118.08616 NA NA
Valine 3.269 118.08617 NA NA
5-Aminovaleric acid 0.854 118.08622 NA NA
2-Hydroxybenzonitrile 1.271 120.04436 NA NA
Homoserine 0.93 120.06577 NA NA
Indoline 6.598 120.08055 NA NA
PHENYLETHANOLAMINE 1.689 120.08121 NA NA
Purine; CE30; DDA; KDCGOANMDULRCW-UHFFFAOYSA-N 4.545 121.05087 NA NA
PURINE 2.859 121.05087 NA NA
Cysteine 5.243 122.02667 NA NA
Phenylethylamine 2.421 122.09621 NA NA
2-Acetylpyrazine 0.822 123.05508 NA NA
NICOTINAMIDE 1.083 123.05553 NA NA
Picolinic acid 2.9 124.03916 NA NA
NICOTINATE 1.082 124.03922 NA NA
Nicotinic acid 0.929 124.03932 NA NA
Taurine; AIF; CE10; CorrDec 0.979 126.02214 NA NA
Maltol 1.535 127.03869 NA NA
4-Hydroxy-6-methyl-2-pyrone 2.84 127.0389 NA NA
3-HYDROXY-2-METHYL-4-PYRONE 1.148 127.03923 NA NA
Thymine 1.419 127.05026 NA NA
PYROGLUTAMIC ACID 4.217 130.04979 NA NA
5-OXO-L-PROLINE 4.277 130.04979 NA NA
5-OXO-D-PROLINE 4.823 130.04984 NA NA
PYROGLUTAMATE 1.311 130.05003 NA NA
Indole-3-carbinol 6.41 130.0652 NA NA
Quinoline; LC-tDDA; CE30 5.031 130.06522 NA NA
Pipecolic acid 0.701 130.08614 NA NA
L-Pipecolic acid 1.045 130.08643 NA NA
N-ACETYLPUTRESCINE 0.817 131.11784 NA NA
3-HYDROXYINDOLE 2.527 132.04439 NA NA
CREATINE 0.967 132.07675 NA NA
Leucine 4.751 132.10164 NA NA
Isoleucine 1.611 132.10172 NA NA
DL-Norleucine 0.943 132.10173 NA NA
L-Isoleucine 1.855 132.10175 NA NA
Alanine betaine 0.826 132.10194 NA NA
L-Ornithine 0.698 133.09712 NA NA
Aspartate 0.874 134.0443 NA NA
2-Oxindole; LC-tDDA; CE20 3.583 134.05968 NA NA
2-Oxindole; LC-tDDA; CE30 3.395 134.06004 NA NA
2-Oxindole 4.158 134.06004 NA NA
5-HYDROXYINDOLE 4.932 134.06006 NA NA
N-METHYLNICOTINAMIDE 2.901 135.05534 NA NA
2-Benzoxazolinone 2.161 136.03894 NA NA
Adenine 0.814 136.04836 NA NA
2-Aminoacetophenone 6.517 136.07556 NA NA
2-PHENYLACETAMIDE 1.959 136.07571 NA NA
P-OCTOPAMINE 1.085 136.07597 NA NA
Amphetamine 1.955 136.11186 NA NA
Hypoxanthine 2.141 137.04564 NA NA
Thionin 2.809 137.04587 NA NA
1-Methylnicotinamide 0.777 137.07088 NA NA
4-AMINOBENZOIC ACID 2.079 138.05508 NA NA
Anthranilic acid 4.48 138.05531 NA NA
Tyramine 1.068 138.09161 NA NA
cis-Urocanic acid 1.075 139.04994 NA NA
Gentisyl alcohol 2.917 141.05467 NA NA
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 2.397 141.05492 NA NA
Methylimidazoleacetic acid; LC-tDDA; CE40 0.825 141.06586 NA NA
4-Hydroxyquinoline 4.579 144.04445 NA NA
4-Methyl-5-thiazoleethanol 1.472 144.04723 NA NA
2-Naphthylamine 8.763 144.08037 NA NA
Proline betaine 0.852 144.10185 NA NA
2-Hydroxyquinoline 2.889 146.05933 NA NA
8-Hydroxyquinoline 2.382 146.0598 NA NA
3-Formylindole 2.606 146.05991 NA NA
Indole-3-carboxyaldehyde 5.855 146.06001 NA NA
Quinolone 4.613 146.06046 NA NA
Butyrylglycine 1.887 146.08073 NA NA
4-Acetamidobutanoic acid; LC-tDDA; CE30 1.23 146.08107 NA NA
4-GUANIDINOBUTANOIC ACID 1.026 146.09253 NA NA
L-beta-Homoleucine 2.96 146.1176 NA NA
4-aminobutyric acid betaine 0.851 146.11766 NA NA
DEOXYCARNITINE 0.961 146.11781 NA NA
SPERMIDINE 0.683 146.16528 NA NA
L-Glutamine 4.277 147.07622 NA NA
Glutamine 5.44 147.07622 NA NA
Glutamine; LC-tDDA; CE40 4.218 147.07623 NA NA
Glutamine; AIF; CE10; CorrDec 6.724 147.07642 NA NA
Methyl trans-styryl ketone 14.207 147.08043 NA NA
LYSINE 0.694 147.11279 NA NA
Glutamate 4.805 148.0603 NA NA
GLUTAMIC ACID 0.942 148.06038 NA NA
Phthalic acid 24.166 149.02284 NA NA
CINNAMIC ACID 1.689 149.05971 NA NA
p-Coumaraldehyde 7.353 149.0598 NA NA
L-Methionine 1.081 150.05821 NA NA
Methionine 3.137 150.0587 NA NA
N-(2,4-Dimethylphenyl)formamide 2.857 150.08534 NA NA
Methyl Salicylate 2.748 151.03894 NA NA
Guanine 0.849 152.05663 NA NA
Acetaminophen 2.091 152.07063 NA NA
Xanthine 1.118 153.0405 NA NA
N1-Methyl-4-pyridone-3-carboxamide; AIF; CE10; CorrDec 1.115 153.06596 NA NA
3-Hydroxyanthranilic acid 2.163 154.04985 NA NA
3-AMINOSALICYLIC ACID 1.249 154.0502 NA NA
Gabapentin-lactam 7.048 154.12296 NA NA
Histidine 0.705 156.0768 NA NA
L-Histidine 1.057 156.0768 NA NA
TIGLYL GLYCINE 2.947 158.08102 NA NA
Homostachydrine 0.873 158.11794 NA NA
N-Isovalerylglycine 3.626 160.09659 NA NA
2-Aminocaprylic acid; AIF; CE10; MS2Dec 4.472 160.13318 NA NA
2-Aminocaprylic acid; LC-tDDA; CE30 4.439 160.13318 NA NA
4-aminovaleric acid betaine 1.014 160.1333 NA NA
Tryptamine 3.327 161.10718 NA NA
2,8-Quinolinediol 5.402 162.05489 NA NA
1H-indole-3-carboxylic acid 4.581 162.05499 NA NA
2,8-Quinolinediol; AIF; CE30; CorrDec 4.431 162.05505 NA NA
Glutamic acid gamma methyl ester 1.059 162.07616 NA NA
INDOLE-3-ETHANOL 6.481 162.09181 NA NA
L-Carnitine 0.95 162.11224 NA NA
Nicotine 1.089 163.12291 NA NA
N-Acetyl-cysteine; LC-tDDA; CE30 3.744 164.03754 NA NA
N-Acetyl-cysteine; LC-tDDA; CE20 3.819 164.03761 NA NA
N-Acetyl-cysteine; LC-tDDA; CE40 5.245 164.0378 NA NA
S-Methyl-methionine; LC-tDDA; CE20 0.71 164.07364 NA NA
NCGC00332267-02!N-(2-phenylethyl)acetamide 6.251 164.10701 NA NA
2-Hydroxycinnamic acid, predominantly trans 1.087 165.05467 NA NA
O6-MeG 1.011 166.07248 NA NA
Phenylalanine 7.834 166.08595 NA NA
Pyridoxal 2.268 168.06551 NA NA
(R)-(-)-Phenylephrine 1.064 168.10184 NA NA
Pirimicarb-desamido 3.621 168.11339 NA NA
Uric acid 0.853 169.0354 NA NA
Norharman 4.192 169.07614 NA NA
2-Furoylglycine 1.902 170.04431 NA NA
Pyridoxine 1.098 170.08125 NA NA
N(PAI)-METHYL-L-HISTIDINE 2.656 170.09218 NA NA
3-Methyl-L-histidine 0.743 170.09236 NA NA
Diphenylamine 12.716 170.09698 NA NA
IS_PHENYLALANINE-2,3,4,5,6-D5 1.65 171.11771 NA NA
Gabapentin 3.212 172.1333 NA NA
Glycyl-proline; LC-tDDA; CE20 1.005 173.09225 NA NA
Glycyl-L-proline 3.911 173.0925 NA NA
Atrazine-Desisopropyl 1.606 174.05437 NA NA
Quinaldic acid 4.61 174.05467 NA NA
4-QUINOLINECARBOXYLIC ACID 1.175 174.05527 NA NA
N-Acetyl-leucine; LC-tDDA; CE10 4.777 174.11232 NA NA
N-Acetyl-leucine; LC-tDDA; CE20 5.05 174.11235 NA NA
HEXANOYLGLYCINE 5.481 174.11249 NA NA
L(+)-Arginine 0.702 175.11897 NA NA
N-ACETYL-ASPARTIC ACID 0.875 176.05511 NA NA
INDOLEACETIC ACID 4.962 176.07037 NA NA
FERULATE 9.255 177.05432 NA NA
Serotonin 1.895 177.10153 NA NA
Cotinine 1.067 177.10191 NA NA
Alliin; LC-tDDA; CE20 1.311 178.05324 NA NA
DEP_178.1226_15.3 29.124 178.12254 NA NA
Cysteinylglycine 1.101 179.04845 NA NA
CYS-GLY 0.867 179.04851 NA NA
4-(Dimethylamino)phenylthiocyanate 4.994 179.06364 NA NA
Hippuric acid 3.726 180.06577 NA NA
D-(+)-Glucosamine 1.755 180.08791 NA NA
Paraxanthine 2.41 181.07193 NA NA
Theobromine 1.717 181.07207 NA NA
Tyrosine 3.453 182.08076 NA NA
Dicyclohexylamine 6.043 182.19029 NA NA
Triethyl phosphate 7.052 183.07803 NA NA
4-PYRIDOXIC ACID 1.152 184.06049 NA NA
Phosphorylcholine; LC-tDDA; CE40 0.797 184.07333 NA NA
Phosphorylcholine; LC-tDDA; CE30 0.954 184.07362 NA NA
Tributylamine 7.447 186.2215 NA NA
N,N-Dimethyldecylamine 8.146 186.22208 NA NA
ALPHA-N-ACETYL-GLUTAMINE 0.868 189.08693 NA NA
Gly-Leu 2.319 189.12334 NA NA
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.712 189.15956 NA NA
Kynurenic acid 3.552 190.04976 NA NA
N-Acetylglutamic acid 0.906 190.0712 NA NA
5-Hydroxyindoleacetic acid 1.594 192.06528 NA NA
5-Hydroxyindoleacetic acid; LC-tDDA; CE10 4.613 192.06564 NA NA
5-HYDROXYINDOLEACETATE 4.478 192.06569 NA NA
N-Acetylmethionine 3.143 192.0686 NA NA
DEET 9.696 192.13821 NA NA
Methylhippuric acid 4.449 194.08101 NA NA
Methyl-hippuric acid; LC-tDDA; CE20 4.867 194.08116 NA NA
4-Aminohippuric acid; AIF; CE30; MS2Dec 2.337 195.07648 NA NA
Caffeine 3.531 195.08791 NA NA
4-Hexylresorcinol 2.105 195.12282 NA NA
4-Hydroxyhippuric acid 1.147 196.05815 NA NA
Methyltyrosinate 1.957 196.09662 NA NA
ortho-Chlorophenylpiperazine 5.46 197.08382 NA NA
Loliolide 6.044 197.11716 NA NA
N-(n-octyl)-2-pyrrolidinone 12.563 198.18506 NA NA
Ecgonine-methyl-ester (EME) 6.231 200.12831 NA NA
N-Methyldodecylamine 11.689 200.23671 NA NA
N,N-Dimethyldecylamine oxide 9.566 202.21686 NA NA
Diphenylphosphine oxide 7.719 203.06174 NA NA
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 6.605 203.11775 NA NA
Alanyl-Leucine; AIF; CE10; MS2Dec 2.297 203.13884 NA NA
Assymetrical dimethylarginine 0.981 203.13892 NA NA
Ala-Leu 3.332 203.13893 NA NA
SPERMINE 0.698 203.22299 NA NA
ACETYL-CARNITINE 1.097 204.12306 NA NA
N6-(DELTA2-ISOPENTENYL)-ADENINE 4.549 204.12486 NA NA
Tryptophan 2.606 205.09738 NA NA
N-(CINNAMOYL)GLYCINE 6.081 206.08104 NA NA
N-Acetylphenylalanine 5.458 208.09662 NA NA
Benzoylcholine 5.092 208.13324 NA NA
KYNURENINE 1.594 209.09241 NA NA
Pilocarpine 2.856 209.12846 NA NA
IS_TRYPTOPHAN-2,4,5,6,7-D5 2.546 210.12865 NA NA
Cyclo(Leu-Pro) 5.227 211.14406 NA NA
1,3-Diphenylguanidine 4.648 212.11839 NA NA
N,N-Dimethyldodecylamine 12.013 214.25233 NA NA
Ethyl 3-(N-butylacetamido)propionate 8.996 216.15926 NA NA
PROPIONYLCARNITINE 1.234 218.13872 NA NA
N-Acetyl-5-hydroxytryptamine 4.68 219.11281 NA NA
Serylleucine 1.801 219.13426 NA NA
4-Nonylphenol 9.497 219.17398 NA NA
4,6-Di-tert-butyl-m-cresol 11.729 219.17422 NA NA
PANTOTHENIC ACID 2.046 220.11836 NA NA
6-Ethoxy-2,3,4-trimethyl-1,2,3,4-tetrahydroquinoline 6.981 220.16991 NA NA
Diethyl-phthalate 9.971 223.09642 NA NA
Mono-iso-butyl phthalate 15.627 223.09642 NA NA
N-Acetyl-tyrosine; LC-tDDA; CE30 2.906 224.09184 NA NA
4-Hydroxybenzoylcholine 16.552 224.12775 NA NA
Dicyclohexylurea 10.567 225.19623 NA NA
L-(+)-Ergothioneine 0.837 230.09622 NA NA
N,N-Dimethyldodecylamine N-oxide 11.392 230.24782 NA NA
Lauryldimethylamine Oxide 12.083 230.24799 NA NA
7-Diethylamino-4-methylcoumarin 25.415 232.13281 NA NA
Isobutyryl-carnitine; LC-tDDA; CE10 2.397 232.15431 NA NA
Butyryl-carnitine; AIF; CE30; CorrDec 2.432 232.15437 NA NA
Butyryl-carnitine; AIF; CE10; MS2Dec 2.286 232.1552 NA NA
Walleminone 5.027 235.16957 NA NA
LID_235.1805_10.1 4.667 235.1801 NA NA
NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine 5.591 238.10774 NA NA
Mefenamic acid 1.595 240.10188 NA NA
PANTOTHENATE 2.035 242.10022 NA NA
dimethyl(tetradecyl)amine 13.499 242.28413 NA NA
LUMICHROME 6.158 243.08789 NA NA
N-ACETYLGALACTOSAMINE 0.853 244.07951 NA NA
N-lauroylethanolamine 13.2 244.22714 NA NA
BIOTIN 4.363 245.09525 NA NA
Leucyl-leucine; LC-tDDA; CE10 3.899 245.1861 NA NA
N1-ACETYLSPERMINE 0.715 245.23381 NA NA
Valeryl-carnitine; AIF; CE30; CorrDec 3.964 246.16994 NA NA
Indole-3-acetyl-L-alanine 6.016 247.10741 NA NA
N-ACETYLTRYPTOPHAN 5.702 247.10754 NA NA
lenticin 3.279 247.14407 NA NA
Gamma-glutamylcysteine 0.868 251.06914 NA NA
Lidocaine-N-Oxide 3.741 251.17567 NA NA
cordycepin 1.27 252.10858 NA NA
1-Dodecyl-2-pyrrolidinone 16.651 254.2476 NA NA
Daidzein 7.067 255.06512 NA NA
C10-homoserine lactone 3.982 256.19086 NA NA
sn-Glycero-3-phosphocholine 1.043 258.10861 NA NA
Hexanoyl-L-Carnitine 5.022 260.18539 NA NA
Hexanoyl-carnitine; AIF; CE30; CorrDec 5.246 260.18558 NA NA
gamma-Glutamylleucine 3.002 261.14429 NA NA
NCGC00385536-01!(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide [IIN-based on: CCMSLIB00000845102] 3.3 264.15961 NA NA
Tramadol 5.546 264.19586 NA NA
THIAMINE 29.153 265.11118 NA NA
Phenylacetylglutamine 4.218 265.11563 NA NA
PHENYLACETYL-GLUTAMINE 4.277 265.11575 NA NA
ATENOLOL 2.052 267.17041 NA NA
Tri-N-butyl phosphate 14.839 267.17218 NA NA
Adenosine 1.084 268.10428 NA NA
Atenolol acid 3.72 268.15442 NA NA
INOSINE 1.103 269.08798 NA NA
h_60_epimethendiol 17.902 269.22635 NA NA
Genistein 8.264 271.06061 NA NA
Aloe-emodin 9.509 271.06308 NA NA
17beta-Trenbolone 3.37 271.16544 NA NA
5,6-Benzoflavone 7.929 273.09067 NA NA
Lauryldiethanolamine 11.315 274.27405 NA NA
Glutaryl-carnitine; AIF; CE30; MS2Dec 1.405 276.14423 NA NA
Triphenylphosphine oxide 10.784 279.09323 NA NA
Diisobutyl phthalate 21.644 279.1586 NA NA
Di-n-butyl phthalate 22.367 279.15869 NA NA
Dibutylphthalate 28.935 279.15894 NA NA
Dibutyl phthalate 21.131 279.15903 NA NA
?-linolenic acid 11.06 279.23181 NA NA
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 12.256 279.23221 NA NA
ASP-PHE 3.278 281.11288 NA NA
1-Methyladenosine 1.235 282.1192 NA NA
N6-Methyladenosine 0.942 282.11923 NA NA
2-O-Methyladenosine 1.446 282.11996 NA NA
Guanosine 1.089 284.09897 NA NA
Glycitein 7.334 285.0755 NA NA
Diazepam 10.801 285.07864 NA NA
XANTHOSINE 1.094 285.08325 NA NA
GLYCEROL-MYRISTATE 23.418 285.24243 NA NA
N-[3-(Dimethylamino)propyl]dodecanamide 11.278 285.28976 NA NA
N-Acetylcytidine 1.373 286.10318 NA NA
Piperine 11.79 286.14374 NA NA
Octenoyl-carnitine; LC-tDDA; CE10 7.283 286.20163 NA NA
Octenoyl-carnitine; LC-tDDA; CE30 7.054 286.20261 NA NA
OCTANOYLCARNITINE 7.603 288.21671 NA NA
Lauryl diethanolamide 12.968 288.25293 NA NA
Sphinganine (C17 base) 13.158 288.2894 NA NA
Benzoylecgonine 4.753 290.1387 NA NA
Adipoyl-carnitine; LC-tDDA; CE30 2.941 290.15939 NA NA
Adipoyl-carnitine; LC-tDDA; CE40 1.9 290.15982 NA NA
Adipoyl-carnitine; LC-tDDA; CE20 1.638 290.16006 NA NA
Androsterone 8.333 291.23672 NA NA
N-ACETYLMURAMIC ACID 0.93 294.11856 NA NA
N-Fructosyl isoleucine 1.228 294.15482 NA NA
Glutamylphenylalanine (isomer of 1503) 3.507 295.12924 NA NA
Norethindrone 3.688 297.18112 NA NA
5-S-Methylthioadenosine; LC-tDDA; CE10 2.617 298.09647 NA NA
5-S-Methylthioadenosine; LC-tDDA; CE40 2.55 298.09662 NA NA
5-S-Methylthioadenosine; LC-tDDA; CE30 2.516 298.0968 NA NA
5-OHMe-Ur 1.133 298.11447 NA NA
Codeine 4.808 300.15991 NA NA
D-sphingosine 13.596 300.28979 NA NA
Sphingosine 13.466 300.29004 NA NA
Enterodiol 15.643 301.14099 NA NA
2,2'-(Tetradecylimino)diethanol 12.926 302.30521 NA NA
Dihydrosphingosine 13.912 302.30524 NA NA
SPHINGANINE 13.849 302.30527 NA NA
Fenpropimorph 12.672 304.26382 NA NA
Epigallocatechin 0.855 307.08389 NA NA
Glutathione 1.098 308.09106 NA NA
N,N-Dimethylguanosine; LC-tDDA; CE40 1.679 312.13034 NA NA
N2,N2-Dimethylguanosine 1.738 312.1304 NA NA
deoxycommendamide (putative) or in source fragment -H2O observed in AGP sample 15.926 312.25256 NA NA
DIBUTYL SEBACATE 12.269 315.25333 NA NA
DECANOYLCARNITINE 10.437 316.24777 NA NA
Decanoyl-L-Carnitine 10.5 316.24823 NA NA
D-ribo-Phytosphingosine 8.811 318.30038 NA NA
Phytosphingosine 13.092 318.30078 NA NA
Phytosphingosine (not validated, isomer of 1696) 11.448 318.30084 NA NA
Fluvoxamine 4.056 319.16507 NA NA
Exemestane 3.723 319.16525 NA NA
Decanoyl-L-carnitine D3 10.433 319.26776 NA NA
Citalopram 8.214 325.17072 NA NA
Oleoyl Ethanolamide 17.294 326.30576 NA NA
Paroxetine 9.008 330.14917 NA NA
Tricin 8.481 331.08154 NA NA
Ceratodictyol 24.022 331.285 NA NA
6-(gamma,gamma-Dimethylallylamino)purine riboside 5.566 336.16653 NA NA
Erucamide 19.118 338.34158 NA NA
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 6.674 343.22281 NA NA
Lauramidopropyl betaine 11.449 343.29581 NA NA
CP-642931 6.237 344.2175 NA NA
LAUROYLCARNITINE 12.192 344.27924 NA NA
CORTICOSTERONE 9.368 347.22177 NA NA
DodeDecanoyl-L-carnitine D3 12.245 347.29837 NA NA
Adenosine monophosphate (AMP) 0.854 348.06903 NA NA
(Z)-9,12,13-trihydroxyoctadec-15-enoic acid 10.02 348.27481 NA NA
AM580 17.009 352.19064 NA NA
DEOXYCHOLATE 12.284 357.27863 NA NA
URSODEOXYCHOLATE 13.727 357.27908 NA NA
monoolein 18.13 357.29965 NA NA
LACTULOSE 1.001 360.15027 NA NA
Cortisone 8.763 361.20071 NA NA
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 8.796 363.2168 NA NA
TREHALOSE 0.787 365.10553 NA NA
Hirsuteine 18.154 367.2019 NA NA
Cholesterol 25.806 369.35144 NA NA
Myristamidopropyl betaine 13.104 371.32654 NA NA
Trazodone 7.003 372.15881 NA NA
Crystal violet 12.14 372.24368 NA NA
Myristoyl-carnitine; LC-tDDA; CE30 13.605 372.31064 NA NA
Myristoyl-carnitine; AIF; CE10; MS2Dec 13.736 372.3111 NA NA
(R)-4-((3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 11.611 373.27359 NA NA
CHOLATE 10.281 373.27377 NA NA
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 12.622 373.27393 NA NA
3-Ketocholanic Acid 12.286 375.28925 NA NA
deoxycholic acid 11.78 375.28995 NA NA
RIBOFLAVIN 4.15 377.14584 NA NA
MAG 18.29 379.28159 NA NA
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 7.043 381.18109 NA NA
Cholest-4,6-Dien-3-One 21.62 383.33105 NA NA
N6-Succinyladenosine; AIF; CE30; MS2Dec 1.253 384.11462 NA NA
Quetiapine 7.61 384.17404 NA NA
S-Adenosyl-L-homocysteine 1.047 385.12845 NA NA
4-Cholesten-3-one 22.045 385.34665 NA NA
Cetirizine 9.692 389.16205 NA NA
(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 12.58 389.26828 NA NA
Dioctyl Phthalate 28.854 391.284 NA NA
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.629 391.28409 NA NA
3?-Hydroxy-7 Ketolithocholic Acid 10.28 391.28418 NA NA
3?-Hydroxy-12 Ketolithocholic Acid 12.619 391.28488 NA NA
Octaethylene glycol 29.12 393.20883 NA NA
Tri(butoxyethyl) phosphate 15.739 399.25079 NA NA
Palmitoylcarnitine 14.904 400.34213 NA NA
Palmitoylcarnitine cation 14.972 400.34262 NA NA
Palmitoyl-carnitine; AIF; CE30; CorrDec 15.04 400.34271 NA NA
7-Oxocholesterol 19.384 401.3414 NA NA
Acetyl tributyl citrate 17.311 403.23318 NA NA
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 18.946 404.31586 NA NA
Isotalatizidine 7.394 408.27451 NA NA
MMV688990 14.65 408.32425 NA NA
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 4.686 409.18317 NA NA
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 12.153 409.29434 NA NA
N6-Threonylcarbamoyladenosine 3.148 413.14148 NA NA
2-acetoxy-4-pentadecylbenzoic acid 21.136 413.2662 NA NA
Petiline 8.954 414.33609 NA NA
Diosgenin 17.73 415.32135 NA NA
Linoleyl-carnitine; AIF; CE30; CorrDec 14.653 424.34189 NA NA
Linoleyl-carnitine; LC-tDDA; CE20 14.564 424.34216 NA NA
URSOCHOLIC ACID 11.675 426.32166 NA NA
Oleoyl-L-Carnitine 15.34 426.35776 NA NA
9-OH-Risperidone 6.265 427.21051 NA NA
Stearoyl-carnitine; LC-tDDA; CE20 16.105 428.37344 NA NA
Stearoyl-L-Carnitine 16.296 428.37396 NA NA
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 4.536 431.09689 NA NA
NCGC00385353-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 4.486 431.09738 NA NA
Valsartan 3.355 434.21747 NA NA
Nonaethylene glycol 4.996 437.23502 NA NA
Dicoumaroyl Spermidine 5.33 438.23444 NA NA
Diferuloyl putrescine 7.438 441.20255 NA NA
Folic acid 3.048 442.14325 NA NA
Flavone base + 3O, O-HexA 5.472 447.09088 NA NA
GLYCOCHENODEOXYCHOLIC ACID 9.673 448.30597 NA NA
Arachidonoyl-carnitine; LC-tDDA; CE40 14.743 448.34213 NA NA
Arachidonoyl-carnitine; LC-tDDA; CE20 14.677 448.34247 NA NA
Glycohyodeoxycholic acid 12.174 450.32056 NA NA
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 14.622 454.293 NA NA
NCGC00169296-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 4.654 461.10739 NA NA
oroxindin 4.705 461.10773 NA NA
Morphine_3_Glucuronide 4.872 462.17654 NA NA
Glycohyocholic acid 10.372 466.31573 NA NA
alpha-TOCHOPHERYL ACETATE 23.985 473.39822 NA NA
Decaethylene glycol 5.354 481.2616 NA NA
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 14.243 482.32458 NA NA
GLYCOCHOLATE 10.369 488.29868 NA NA
LPC 16:0 14.681 496.34033 NA NA
PC(16:0/0:0) 14.934 496.34064 NA NA
Taurodeoxycholate 11.302 500.30371 NA NA
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 15.516 510.35526 NA NA
N-(1,3-dihydroxyoctadec-4-en-2-yl)tetradecanamide 22.598 510.48724 NA NA
?-Tauromuricholic acid 8.255 516.29865 NA NA
Taurocholic acid 9.591 516.29895 NA NA
TAUROURSODEOXYCHOLIC ACID 11.302 517.3299 NA NA
LPC 18:3 14.013 518.32397 NA NA
LPC 18:2 14.824 520.34015 NA NA
LPC 18:1 15.625 522.3559 NA NA
LysoPC(0:0/18:0) 16.777 524.37109 NA NA
1-Stearoyl-sn-glycero-3-phosphocholine 16.442 524.37244 NA NA
maltotriose 0.779 527.1571 NA NA
Ceramide (18:1/16:0) 23.341 538.51984 NA NA
18:1(2S-OH) Ceramide 23.501 540.53528 NA NA
Pantethine 5.31 555.25238 NA NA
Leucine_Enkephalin 6.585 556.27631 NA NA
C18 Dihydroceramide (d18:0/18:0) 24.145 568.5672 NA NA
Biliverdin 11.037 583.25427 NA NA
N-C18:0 Phytoceramide 23.465 584.56158 NA NA
Deoxykhivorin 17.682 593.27618 NA NA
Stercobilin 8.093 595.34875 NA NA
Glutathione oxidized 1.105 613.15948 NA NA
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 25.125 630.6192 NA NA
Voacamine 15.321 703.38629 NA NA
SPHINGOMYELIN 22.424 731.60626 NA NA
alpha-Hederin 6.199 749.45703 NA NA
PC(16:0/18:1(9Z)) 23.268 760.58545 NA NA
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 23.824 762.60046 NA NA
FAD 3.176 786.16498 NA NA
Flavin??adenine??dinucleotide 3.25 786.16559 NA NA
(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 12.576 799.51215 NA NA
PC 17:0-20:3-d5_ISTD 29.171 802.6308 NA NA
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 13.727 807.57422 NA NA
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.628 817.58215 NA NA
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 10.279 817.58264 NA NA
hyocholic acid 11.612 817.58264 NA NA
Cholic acid 11.678 834.60962 NA NA
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 12.152 839.56421 NA NA
(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 8.617 849.57245 NA NA
TAG(50:1) 25.623 850.78613 NA NA
HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N 0.522 922.00977 NA NA
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 10.897 943.52594 NA NA
2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid 8.532 1027.55969 NA NA
2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 9.54 1031.59033 NA NA
w/o MS2:NCGC00381097-01![(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate 7.623 1139.48462 NA NA
w/o MS2:Rivulariapeptolide 1121 7.626 1139.63721 NA NA
w/o MS2:Lubiprostone-CoA; (Acyl-CoA); [M+H]+; 6.532 1140.33984 NA NA
w/o MS2:Treprostinil-CoA; (Acyl-CoA); [M+H]+; 7.634 1140.34888 NA NA
w/o MS2:Massetolide A (WLIP/Viscosin/Massetolide molecular family) 6.557 1140.69824 NA NA
w/o MS2:yessotoxin 6.55 1141.47498 NA NA
w/o MS2:NCGC00180313-02![17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate 15.063 1141.54504 NA NA
w/o MS2:gramicidin S 7.284 1141.72034 NA NA
w/o MS2:N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE-CoA; (Acyl-CoA); [M+H]+; 7.275 1142.2218 NA NA
w/o MS2:NCGC00380765-01_C53H88O25_ 9.837 1142.59631 NA NA
w/o MS2:NCGC00384810-01! [IIN-based on: CCMSLIB00000847964] 9.844 1142.73572 NA NA
w/o MS2:DrugBank-DB03207-CoA; (Acyl-CoA); [M+H]+; 7.309 1143.22156 NA NA
w/o MS2:(2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0??,?????.0???,?????.0???,?????.0???,????]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 4.079 1143.53674 NA NA
w/o MS2:NCGC00385357-01_C54H88O24_(3beta,5xi,9xi,13alpha,16alpha,18xi,22alpha)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,23-dihydroxy-13,28-epoxyoleanan-22-yl acetate 6.551 1143.55383 NA NA
w/o MS2:DrugBank-DB03004-CoA; (Acyl-CoA); [M+H]+; 6.555 1145.19104 NA NA
w/o MS2:NCGC00384624-01_C55H84O25_4-O-Acetyl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose 6.544 1145.54602 NA NA
w/o MS2:NCGC00169399-03!(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid [IIN-based on: CCMSLIB00000845398] 4.796 1145.75354 NA NA
w/o MS2:2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol 6.555 1147.53442 NA NA
w/o MS2:3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid 16.441 1147.74438 NA NA
w/o MS2:S-Adenosylmethionine-CoA; (Acyl-CoA); [M+H]+; 9.435 1149.25586 NA NA
w/o MS2:SR11254-CoA; (Acyl-CoA); [M+H]+; 9.373 1151.30664 NA NA
w/o MS2:DP7 9.437 1153.39014 NA NA
w/o MS2:Escin 9.445 1153.47974 NA NA
w/o MS2:Spectra matches to compound Massetolide B (WLIP/Viscosin/Massetolide molecular family) 7.922 1154.71802 NA NA
w/o MS2:TAG EST 70:4; 16:0-(9-O-18:0)/18:2/18:2; [M+NH4]+; CE 20V 9.821 1155.03198 NA NA
w/o MS2:Lisinopril-CoA; (Acyl-CoA); [M+H]+; 4.631 1155.34094 NA NA
w/o MS2:Rivulariapeptolide 1155 15.218 1156.59131 NA NA
w/o MS2:[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate 7.86 1159.47803 NA NA
w/o MS2:Darusentan-CoA; (Acyl-CoA); [M+H]+; 7.339 1160.25305 NA NA
w/o MS2:NCGC00180545-03! 7.195 1160.61511 NA NA
w/o MS2:Lintitript-CoA; (Acyl-CoA); [M+H]+; 12.263 1161.15649 NA NA
w/o MS2:(3??,5??,9??,16??,18??,22??)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-glucopyranosyl-(1->2)]-??-D-glucopyran osiduronic acid 14.589 1161.57507 NA NA
w/o MS2:CHEBI:52976; (Acyl-CoA); [M+H]+; 14.014 1162.50232 NA NA
w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate 7.575 1163.48059 NA NA
w/o MS2:PFSM-ammonio; [C26H22F33N2O7S2]+ 23.498 1164.02856 NA NA
w/o MS2:Rivulariapeptolide 1185 15.811 1168.61963 NA NA
w/o MS2:S-Octylglutathione-CoA; (Acyl-CoA); [M+H]+; 22.107 1169.3175 NA NA
w/o MS2:(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid 9.758 1169.51355 NA NA
w/o MS2:4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid-CoA; (Acyl-CoA); [M+H]+; 9.315 1172.1886 NA NA
w/o MS2:MOXALACTAM (HYDROLYZED)-CoA; (Acyl-CoA); [M+H]+; 9.356 1172.20349 NA NA
w/o MS2:NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid [IIN-based on: CCMSLIB00000846988] 7.685 1175.74084 NA NA
w/o MS2:ManXylManGlcNAcFucGlcNAc 9.88 1176.00195 NA NA
w/o MS2:PubChem CID: 44580202; (Acyl-CoA); [M+H]+; 9.872 1176.30371 NA NA
w/o MS2:Pemetrexed-CoA; (Acyl-CoA); [M+H]+; 9.84 1177.26111 NA NA
w/o MS2:DrugBank-DB03417-CoA; (Acyl-CoA); [M+H]+; 9.819 1177.3606 NA NA
w/o MS2:Sp-722-CoA; (Acyl-CoA); [M+H]+; 9.628 1178.20178 NA NA
w/o MS2:PF-00356231-CoA; (Acyl-CoA); [M+H]+; 9.405 1178.23669 NA NA
w/o MS2:PubChem CID: 44580194; (Acyl-CoA); [M+H]+; 9.422 1180.28369 NA NA
w/o MS2:3,5-Diiodotyrosine-CoA; (Acyl-CoA); [M+H]+; 13.466 1182.97729 NA NA
w/o MS2:LY374571-CoA; (Acyl-CoA); [M+H]+; 8.002 1183.24084 NA NA
w/o MS2:Glutathionylspermidine-CoA; (Acyl-CoA); [M+H]+; 22.602 1184.34485 NA NA
w/o MS2:FT-thioether; C27H18F37NO4S2 24.727 1186.01343 NA NA
w/o MS2:Stenothricin I 16.794 1188.65649 NA NA
w/o MS2:Dihydrofolic Acid-CoA; (Acyl-CoA); [M+H]+; 8.32 1193.26794 NA NA
w/o MS2:Malonyl-ginsenoside Rb1 15.153 1195.61145 NA NA
w/o MS2:1-Menaphthyl Glutathione Conjugate-CoA; (Acyl-CoA); [M+H]+; 7.345 1197.25439 NA NA
w/o MS2:2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10.034 1197.5874 NA NA
w/o MS2:Irganox1010 24.245 1199.77258 NA NA
w/o MS2:CYCLOSPORINE 9.757 1200.83496 NA NA
w/o MS2:Kurahamide B 10.355 1201.49658 NA NA
w/o MS2:Repaglinide-CoA; (Acyl-CoA); [M+H]+; 23.465 1202.38367 NA NA
w/o MS2:Cefixime-CoA; (Acyl-CoA); [M+H]+; 10.382 1203.14685 NA NA
w/o MS2:Cefazolin-CoA; (Acyl-CoA); [M+H]+; 23.568 1204.13647 NA NA
w/o MS2:[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate 10.354 1205.50208 NA NA
w/o MS2:3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid 10.361 1205.56824 NA NA
w/o MS2:NCGC00385746-01_C59H96O25_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]- 10.339 1205.62634 NA NA
w/o MS2:Leucinostatin Y 7.285 1205.7655 NA NA
w/o MS2:Man3GlcNAcFucGlcNAc 10.368 1206.99951 NA NA
w/o MS2:Cefotaxime Group-CoA; (Acyl-CoA); [M+H]+; 9.863 1207.1842 NA NA
w/o MS2:NCGC00384620-01_C60H96O23_(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate 10.353 1207.61865 NA NA
w/o MS2:Raltitrexed-CoA; (Acyl-CoA); [M+H]+; 7.328 1208.23718 NA NA
w/o MS2:CHEBI:28533; (Acyl-CoA); [M+H]+; 7.653 1212.44128 NA NA
w/o MS2:Methylumbelliferyl Sialic Acid-CoA; (Acyl-CoA); [M+H]+; 7.329 1217.25781 NA NA
w/o MS2:THC-CoA Analogue, 7; (Acyl-CoA); [M+H]+; 7.587 1218.43958 NA NA
w/o MS2:Sp7343-Sp7964-CoA; (Acyl-CoA); [M+H]+; 20.965 1219.25269 NA NA
w/o MS2:3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid 7.623 1219.53381 NA NA
w/o MS2:[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 7.628 1219.60974 NA NA
w/o MS2:NCGC00384722-02!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000849045] 7.63 1221.38196 NA NA
w/o MS2:[3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 7.624 1221.61108 NA NA
w/o MS2:(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 17.991 1223.448 NA NA
w/o MS2:NCGC00381008-01_C58H96O27_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-23-hydroxy-16-(pentopyranosyloxy)oleanan-3-yl O-beta-D-glucopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]- 6.552 1223.60767 NA NA
w/o MS2:NCGC00380544-01![5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate 16.897 1224.6449 NA NA
w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate 10.453 1228.5708 NA NA
w/o MS2:[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate 6.557 1229.59375 NA NA
w/o MS2:Rosuvastatin-CoA; (Acyl-CoA); [M+H]+; 6.543 1231.2854 NA NA
w/o MS2:10-Formyl-5,8,10-Trideazafolic Acid-CoA; (Acyl-CoA); [M+H]+; 19.874 1232.25171 NA NA
w/o MS2:NCGC00381072-01_C59H92O27_(3beta,5xi,9xi,15alpha,16alpha,21beta,22alpha)-22-Acetoxy-15,16,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl alpha-L-arabinopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid 6.542 1233.58337 NA NA
w/o MS2:(3??,5??,9??,16??,18??)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-xylopyranosyl-(1->4)-??-D-glucopyranosyl-(1->2)]-??-D-g lucopyranosiduronic acid 9.323 1237.62109 NA NA
w/o MS2:(4-Hydroxymaltosephenyl)Glycine-CoA; (Acyl-CoA); [M+H]+; 21.003 1241.27954 NA NA
w/o MS2:(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr-CoA; (Acyl-CoA); [M+H]+; 9.404 1242.27905 NA NA
w/o MS2:CID11286315; (Acyl-CoA); [M+H]+; 9.38 1242.46277 NA NA
w/o MS2:NCGC00385241-01_C59H96O26_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-{(2beta,3beta,5xi,9xi,16alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2,16,23-trihydroxy-28-oxoolean-12-en-28-yl}-beta-D-galactopyranose 9.368 1243.60938 NA NA
w/o MS2:C33:0-CoA; (Acyl-CoA); [M+H]+; 4.88 1244.62537 NA NA
w/o MS2:CL(57:3) 9.321 1247.8009 NA NA
w/o MS2:PFSA-perfluoroalkyl_branched_C3; C23HF47O3S 23.292 1248.87817 NA NA
METABOLITES_END
#END