#METABOLOMICS WORKBENCH aghila_20220620_230908 DATATRACK_ID:3313 STUDY_ID:ST002211 ANALYSIS_ID:AN003615 PROJECT_ID:PR001412 VERSION 1 CREATED_ON July 8, 2022, 6:21 pm #PROJECT PR:PROJECT_TITLE Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in PR:PROJECT_TITLE UAE using Liquid chromatography-mass spectrometry PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY The use of alternative tobacco products is rampant among the youth in the Middle PR:PROJECT_SUMMARY East and currently spreading worldwide. It is speculated that public policies PR:PROJECT_SUMMARY that have proven effective in limiting cigarette usage and facilitating PR:PROJECT_SUMMARY cessation of its use resulted in the widespread use of alternative tobacco PR:PROJECT_SUMMARY products (ATPs) as major forms of tobacco delivery systems. Previous studies PR:PROJECT_SUMMARY have reported the acute effects of smoking medwak on altering the systolic blood PR:PROJECT_SUMMARY pressure, cardiovascular and respiratory systems. Smoking medwakh results in the PR:PROJECT_SUMMARY release of a mixture of toxic chemicals including nicotine, carbon monoxide, and PR:PROJECT_SUMMARY oxidizing gases 8-10. Inhalation of these toxic gases results in triggering of PR:PROJECT_SUMMARY oxidative stress pathways that leads to endothelial dysfunction, inflammation, PR:PROJECT_SUMMARY and platelet activation 11,12. Therefore, in this study, we aim to discover the PR:PROJECT_SUMMARY biochemical and physiological changes induced by medwak smoking and explore the PR:PROJECT_SUMMARY metabolomics profile of medwak smokers with a focus on the markers of oxidative PR:PROJECT_SUMMARY stress and inflammation in comparison to nonsmokers. PR:INSTITUTE University of Sharjah PR:DEPARTMENT Wound Healing and Oral Diagnostics PR:LABORATORY Sharjah Institute for Medical Research PR:LAST_NAME K.G PR:FIRST_NAME Aghila Rani PR:ADDRESS Sharjah, UAE PR:EMAIL anair@sharjah.ac.ae PR:PHONE 0562206252 PR:FUNDING_SOURCE Al Jalila PR:PROJECT_COMMENTS NA PR:PUBLICATIONS NA PR:CONTRIBUTORS NA #STUDY ST:STUDY_TITLE Effects of Medwakh Smoking on Oxidative Stress and Inflammation Among Youth in ST:STUDY_TITLE UAE using Liquid chromatography-mass spectrometry ST:STUDY_SUMMARY Oxidative stress and inflammation are closely related, and inter-dependent ST:STUDY_SUMMARY pathophysiological processes. Oxidative stress plays a key role in the ST:STUDY_SUMMARY pathophysiology of several chronic inflammatory conditions that causes cellular ST:STUDY_SUMMARY alterations such as lipid damage, increase of cell permeability, apoptosis/cell ST:STUDY_SUMMARY death, alteration in growth factors, and signaling pathways.An imbalance between ST:STUDY_SUMMARY the production of reactive oxygen species (ROS) and their neutralization by the ST:STUDY_SUMMARY antioxidant system results in the onset of oxidative stress which subsequently ST:STUDY_SUMMARY leads to the release of chronic inflammatory mediators such as pro-inflammatory ST:STUDY_SUMMARY cytokines, which causes damages to DNA, proteins, and lipids.LC-MSMS is widely ST:STUDY_SUMMARY used for non-targeted and non-invasive metabolomics of biological samples ST:STUDY_SUMMARY including saliva in a variety of conditions such as inflammatory conditions, ST:STUDY_SUMMARY cancers, diabetes, etc. However, to the best of our knowledge, there are ST:STUDY_SUMMARY currently no metabolomics-based studies identifying salivary biomarkers ST:STUDY_SUMMARY associated with inflammation and oxidative stress utilizing HPLC-ESI-QTOF-MS. ST:STUDY_SUMMARY Therefore, in this study, we aim to discover the biochemical and physiological ST:STUDY_SUMMARY changes induced by medwak smoking and explore the metabolomics profile of medwak ST:STUDY_SUMMARY smokers with a focus on the markers of oxidative stress and inflammation in ST:STUDY_SUMMARY comparison to nonsmokers. ST:INSTITUTE Sharjah Institute for Medical Research ST:DEPARTMENT Wound Healing and Oral Diagnostics ST:LABORATORY Sharjah Institute for Medical Research ST:LAST_NAME K.G ST:FIRST_NAME Aghila Rani ST:ADDRESS Sharjah, UAE ST:EMAIL anair@sharjah.ac.ae ST:PHONE 0562206252 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 60 ST:NUM_MALES 60 ST:STUDY_COMMENTS NA ST:PUBLICATIONS NA #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 17-25 SU:GENDER Male #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 - Saliva C01-01-5551 Treatment:Non-smoker RAW_FILE_NAME=Saliva C01-01-5551.d SUBJECT_SAMPLE_FACTORS - Saliva C01-02-5552 Treatment:Non-smoker RAW_FILE_NAME=Saliva C01-02-5552.d SUBJECT_SAMPLE_FACTORS - Saliva C02-01-5553 Treatment:Non-smoker RAW_FILE_NAME=Saliva C02-01-5553.d SUBJECT_SAMPLE_FACTORS - Saliva C02-02-5554 Treatment:Non-smoker RAW_FILE_NAME=Saliva C02-02-5554.d SUBJECT_SAMPLE_FACTORS - Saliva C03-01-5555 Treatment:Non-smoker RAW_FILE_NAME=Saliva C03-01-5555.d SUBJECT_SAMPLE_FACTORS - Saliva C03-02-5556 Treatment:Non-smoker RAW_FILE_NAME=Saliva C03-02-5556.d SUBJECT_SAMPLE_FACTORS - Saliva C04-01-5557 Treatment:Non-smoker RAW_FILE_NAME=Saliva C04-01-5557.d SUBJECT_SAMPLE_FACTORS - Saliva C04-02-5558 Treatment:Non-smoker RAW_FILE_NAME=Saliva C04-02-5558.d SUBJECT_SAMPLE_FACTORS - Saliva C05-01-5559 Treatment:Non-smoker RAW_FILE_NAME=Saliva C05-01-5559.d SUBJECT_SAMPLE_FACTORS - Saliva C05-02-5560 Treatment:Non-smoker RAW_FILE_NAME=Saliva C05-02-5560.d SUBJECT_SAMPLE_FACTORS - Saliva C07-01-5561 Treatment:Non-smoker RAW_FILE_NAME=Saliva C07-01-5561.d SUBJECT_SAMPLE_FACTORS - Saliva C07-02-5562 Treatment:Non-smoker RAW_FILE_NAME=Saliva C07-02-5562.d SUBJECT_SAMPLE_FACTORS - Saliva C08-01-5563 Treatment:Non-smoker RAW_FILE_NAME=Saliva C08-01-5563.d SUBJECT_SAMPLE_FACTORS - Saliva C08-02-5564 Treatment:Non-smoker RAW_FILE_NAME=Saliva C08-02-5564.d SUBJECT_SAMPLE_FACTORS - Saliva C09-01-5565 Treatment:Non-smoker RAW_FILE_NAME=Saliva C09-01-5565.d SUBJECT_SAMPLE_FACTORS - Saliva C09-02-5566 Treatment:Non-smoker RAW_FILE_NAME=Saliva C09-02-5566.d SUBJECT_SAMPLE_FACTORS - Saliva C11-01-5567 Treatment:Non-smoker RAW_FILE_NAME=Saliva C11-01-5567.d SUBJECT_SAMPLE_FACTORS - Saliva C11-02-5568 Treatment:Non-smoker RAW_FILE_NAME=Saliva C11-02-5568.d SUBJECT_SAMPLE_FACTORS - Saliva C12-01-5569 Treatment:Non-smoker RAW_FILE_NAME=Saliva C12-01-5569.d SUBJECT_SAMPLE_FACTORS - Saliva C12-02-5570 Treatment:Non-smoker RAW_FILE_NAME=Saliva C12-02-5570.d SUBJECT_SAMPLE_FACTORS - Saliva C13-01-5571 Treatment:Non-smoker RAW_FILE_NAME=Saliva C13-01-5571.d SUBJECT_SAMPLE_FACTORS - Saliva C13-02-5572 Treatment:Non-smoker RAW_FILE_NAME=Saliva C13-02-5572.d SUBJECT_SAMPLE_FACTORS - Saliva C14-01-5573 Treatment:Non-smoker RAW_FILE_NAME=Saliva C14-01-5573.d SUBJECT_SAMPLE_FACTORS - Saliva C14-02-5574 Treatment:Non-smoker RAW_FILE_NAME=Saliva C14-02-5574.d SUBJECT_SAMPLE_FACTORS - Saliva C15-01-5575 Treatment:Non-smoker RAW_FILE_NAME=Saliva C15-01-5575.d SUBJECT_SAMPLE_FACTORS - Saliva C15-02-5576 Treatment:Non-smoker RAW_FILE_NAME=Saliva C15-02-5576.d SUBJECT_SAMPLE_FACTORS - Saliva C16-01-5577 Treatment:Non-smoker RAW_FILE_NAME=Saliva C16-01-5577.d SUBJECT_SAMPLE_FACTORS - Saliva C16-02-5578 Treatment:Non-smoker RAW_FILE_NAME=Saliva C16-02-5578.d SUBJECT_SAMPLE_FACTORS - Saliva C17-01-5579 Treatment:Non-smoker RAW_FILE_NAME=Saliva C17-01-5579.d SUBJECT_SAMPLE_FACTORS - Saliva C17-02-5580 Treatment:Non-smoker RAW_FILE_NAME=Saliva C17-02-5580.d SUBJECT_SAMPLE_FACTORS - Saliva C18-01-5582 Treatment:Non-smoker RAW_FILE_NAME=Saliva C18-01-5582.d SUBJECT_SAMPLE_FACTORS - Saliva C18-02-5583 Treatment:Non-smoker RAW_FILE_NAME=Saliva C18-02-5583.d SUBJECT_SAMPLE_FACTORS - Saliva C19-01-5584 Treatment:Non-smoker RAW_FILE_NAME=Saliva C19-01-5584.d SUBJECT_SAMPLE_FACTORS - Saliva C19-02-5585 Treatment:Non-smoker RAW_FILE_NAME=Saliva C19-02-5585.d SUBJECT_SAMPLE_FACTORS - Saliva C20-01-5586 Treatment:Non-smoker RAW_FILE_NAME=Saliva C20-01-5586.d SUBJECT_SAMPLE_FACTORS - Saliva C20-02-5587 Treatment:Non-smoker RAW_FILE_NAME=Saliva C20-02-5587.d SUBJECT_SAMPLE_FACTORS - Saliva C21-01-5588 Treatment:Non-smoker RAW_FILE_NAME=Saliva C21-01-5588.d SUBJECT_SAMPLE_FACTORS - Saliva C21-02-5589 Treatment:Non-smoker RAW_FILE_NAME=Saliva C21-02-5589.d SUBJECT_SAMPLE_FACTORS - Saliva C22-01-5590 Treatment:Non-smoker RAW_FILE_NAME=Saliva C22-01-5590.d SUBJECT_SAMPLE_FACTORS - Saliva C22-02-5591 Treatment:Non-smoker RAW_FILE_NAME=Saliva C22-02-5591.d SUBJECT_SAMPLE_FACTORS - Saliva C23-01-5592 Treatment:Non-smoker RAW_FILE_NAME=Saliva C23-01-5592.d SUBJECT_SAMPLE_FACTORS - Saliva C23-02-5593 Treatment:Non-smoker RAW_FILE_NAME=Saliva C23-02-5593.d SUBJECT_SAMPLE_FACTORS - Saliva C24-01-5594 Treatment:Non-smoker RAW_FILE_NAME=Saliva C24-01-5594.d SUBJECT_SAMPLE_FACTORS - Saliva C24-02-5595 Treatment:Non-smoker RAW_FILE_NAME=Saliva C24-02-5595.d SUBJECT_SAMPLE_FACTORS - Saliva C26-01-5596 Treatment:Non-smoker RAW_FILE_NAME=Saliva C26-01-5596.d SUBJECT_SAMPLE_FACTORS - Saliva C26-02-5597 Treatment:Non-smoker RAW_FILE_NAME=Saliva C26-02-5597.d SUBJECT_SAMPLE_FACTORS - Saliva C28-01-5598 Treatment:Non-smoker RAW_FILE_NAME=Saliva C28-01-5598.d SUBJECT_SAMPLE_FACTORS - Saliva C28-02-5599 Treatment:Non-smoker RAW_FILE_NAME=Saliva C28-02-5599.d SUBJECT_SAMPLE_FACTORS - Saliva C29-01-5600 Treatment:Non-smoker RAW_FILE_NAME=Saliva C29-01-5600.d SUBJECT_SAMPLE_FACTORS - Saliva C29-02-5601 Treatment:Non-smoker RAW_FILE_NAME=Saliva C29-02-5601.d SUBJECT_SAMPLE_FACTORS - Saliva C30-01-5602 Treatment:Non-smoker RAW_FILE_NAME=Saliva C30-01-5602.d SUBJECT_SAMPLE_FACTORS - Saliva C30-02-5603 Treatment:Non-smoker RAW_FILE_NAME=Saliva C30-02-5603.d SUBJECT_SAMPLE_FACTORS - Saliva C31-01-5613 Treatment:Non-smoker RAW_FILE_NAME=Saliva C31-01-5613.d SUBJECT_SAMPLE_FACTORS - Saliva C31-02-5614 Treatment:Non-smoker RAW_FILE_NAME=Saliva C31-02-5614.d SUBJECT_SAMPLE_FACTORS - Saliva C32-01-5615 Treatment:Non-smoker RAW_FILE_NAME=Saliva C32-01-5615.d SUBJECT_SAMPLE_FACTORS - Saliva C32-02-5616 Treatment:Non-smoker RAW_FILE_NAME=Saliva C32-02-5616.d SUBJECT_SAMPLE_FACTORS - Saliva C33-01-5617 Treatment:Non-smoker RAW_FILE_NAME=Saliva C33-01-5617.d SUBJECT_SAMPLE_FACTORS - Saliva C33-02-5618 Treatment:Non-smoker RAW_FILE_NAME=Saliva C33-02-5618.d SUBJECT_SAMPLE_FACTORS - Saliva C34-01-5619 Treatment:Non-smoker RAW_FILE_NAME=Saliva C34-01-5619.d SUBJECT_SAMPLE_FACTORS - Saliva C34-02-5620 Treatment:Non-smoker RAW_FILE_NAME=Saliva C34-02-5620.d SUBJECT_SAMPLE_FACTORS - Saliva T01-01-5623 Treatment:Smoker RAW_FILE_NAME=Saliva T01-01-5623.d SUBJECT_SAMPLE_FACTORS - Saliva T01-02-5624 Treatment:Smoker RAW_FILE_NAME=Saliva T01-02-5624.d SUBJECT_SAMPLE_FACTORS - Saliva T02-01-5625 Treatment:Smoker RAW_FILE_NAME=Saliva T02-01-5625.d SUBJECT_SAMPLE_FACTORS - Saliva T02-02-5626 Treatment:Smoker RAW_FILE_NAME=Saliva T02-02-5626.d SUBJECT_SAMPLE_FACTORS - Saliva T03-01-5627 Treatment:Smoker RAW_FILE_NAME=Saliva T03-01-5627.d SUBJECT_SAMPLE_FACTORS - Saliva T03-02-5628 Treatment:Smoker RAW_FILE_NAME=Saliva T03-02-5628.d SUBJECT_SAMPLE_FACTORS - Saliva T04-01-5629 Treatment:Smoker RAW_FILE_NAME=Saliva T04-01-5629.d SUBJECT_SAMPLE_FACTORS - Saliva T04-02-5630 Treatment:Smoker RAW_FILE_NAME=Saliva T04-02-5630.d SUBJECT_SAMPLE_FACTORS - Saliva T05-01-5631 Treatment:Smoker RAW_FILE_NAME=Saliva T05-01-5631.d SUBJECT_SAMPLE_FACTORS - Saliva T05-02-5632 Treatment:Smoker RAW_FILE_NAME=Saliva T05-02-5632.d SUBJECT_SAMPLE_FACTORS - Saliva T06-01-5633 Treatment:Smoker RAW_FILE_NAME=Saliva T06-01-5633.d SUBJECT_SAMPLE_FACTORS - Saliva T06-02-5634 Treatment:Smoker RAW_FILE_NAME=Saliva T06-02-5634.d SUBJECT_SAMPLE_FACTORS - Saliva T07-01-5635 Treatment:Smoker RAW_FILE_NAME=Saliva T07-01-5635.d SUBJECT_SAMPLE_FACTORS - Saliva T07-02-5636 Treatment:Smoker RAW_FILE_NAME=Saliva T07-02-5636.d SUBJECT_SAMPLE_FACTORS - Saliva T08-01-5637 Treatment:Smoker RAW_FILE_NAME=Saliva T08-01-5637.d SUBJECT_SAMPLE_FACTORS - Saliva T08-02-5638 Treatment:Smoker RAW_FILE_NAME=Saliva T08-02-5638.d SUBJECT_SAMPLE_FACTORS - Saliva T09-01-5639 Treatment:Smoker RAW_FILE_NAME=Saliva T09-01-5639.d SUBJECT_SAMPLE_FACTORS - Saliva T09-02-5640 Treatment:Smoker RAW_FILE_NAME=Saliva T09-02-5640.d SUBJECT_SAMPLE_FACTORS - Saliva T10-01-5641 Treatment:Smoker RAW_FILE_NAME=Saliva T10-01-5641.d SUBJECT_SAMPLE_FACTORS - Saliva T10-02-5642 Treatment:Smoker RAW_FILE_NAME=Saliva T10-02-5642.d SUBJECT_SAMPLE_FACTORS - Saliva T11-01-5643 Treatment:Smoker RAW_FILE_NAME=Saliva T11-01-5643.d SUBJECT_SAMPLE_FACTORS - Saliva T11-02-5644 Treatment:Smoker RAW_FILE_NAME=Saliva T11-02-5644.d SUBJECT_SAMPLE_FACTORS - Saliva T12-01-5645 Treatment:Smoker RAW_FILE_NAME=Saliva T12-01-5645.d SUBJECT_SAMPLE_FACTORS - Saliva T12-02-5646 Treatment:Smoker RAW_FILE_NAME=Saliva T12-02-5646.d SUBJECT_SAMPLE_FACTORS - Saliva T13-01-5647 Treatment:Smoker RAW_FILE_NAME=Saliva T13-01-5647.d SUBJECT_SAMPLE_FACTORS - Saliva T13-02-5648 Treatment:Smoker RAW_FILE_NAME=Saliva T13-02-5648.d SUBJECT_SAMPLE_FACTORS - Saliva T14-01-5649 Treatment:Smoker RAW_FILE_NAME=Saliva T14-01-5649.d SUBJECT_SAMPLE_FACTORS - Saliva T14-02-5650 Treatment:Smoker RAW_FILE_NAME=Saliva T14-02-5650.d SUBJECT_SAMPLE_FACTORS - Saliva T15-01-5651 Treatment:Smoker RAW_FILE_NAME=Saliva T15-01-5651.d SUBJECT_SAMPLE_FACTORS - Saliva T15-02-5652 Treatment:Smoker RAW_FILE_NAME=Saliva T15-02-5652.d SUBJECT_SAMPLE_FACTORS - Saliva T16-01-5654 Treatment:Smoker RAW_FILE_NAME=Saliva T16-01-5654.d SUBJECT_SAMPLE_FACTORS - Saliva T16-02-5655 Treatment:Smoker RAW_FILE_NAME=Saliva T16-02-5655.d SUBJECT_SAMPLE_FACTORS - Saliva T17-01-5656 Treatment:Smoker RAW_FILE_NAME=Saliva T17-01-5656.d SUBJECT_SAMPLE_FACTORS - Saliva T17-02-5657 Treatment:Smoker RAW_FILE_NAME=Saliva T17-02-5657.d SUBJECT_SAMPLE_FACTORS - Saliva T18-01-5658 Treatment:Smoker RAW_FILE_NAME=Saliva T18-01-5658.d SUBJECT_SAMPLE_FACTORS - Saliva T18-02-5659 Treatment:Smoker RAW_FILE_NAME=Saliva T18-02-5659.d SUBJECT_SAMPLE_FACTORS - Saliva T19-01-5660 Treatment:Smoker RAW_FILE_NAME=Saliva T19-01-5660.d SUBJECT_SAMPLE_FACTORS - Saliva T19-02-5661 Treatment:Smoker RAW_FILE_NAME=Saliva T19-02-5661.d SUBJECT_SAMPLE_FACTORS - Saliva T20-01-5662 Treatment:Smoker RAW_FILE_NAME=Saliva T20-01-5662.d SUBJECT_SAMPLE_FACTORS - Saliva T20-02-5663 Treatment:Smoker RAW_FILE_NAME=Saliva T20-02-5663.d SUBJECT_SAMPLE_FACTORS - Saliva T21-01-5664 Treatment:Smoker RAW_FILE_NAME=Saliva T21-01-5664.d SUBJECT_SAMPLE_FACTORS - Saliva T21-02-5665 Treatment:Smoker RAW_FILE_NAME=Saliva T21-02-5665.d SUBJECT_SAMPLE_FACTORS - Saliva T22-01-5666 Treatment:Smoker RAW_FILE_NAME=Saliva T22-01-5666.d SUBJECT_SAMPLE_FACTORS - Saliva T22-02-5667 Treatment:Smoker RAW_FILE_NAME=Saliva T22-02-5667.d SUBJECT_SAMPLE_FACTORS - Saliva T23-01-5668 Treatment:Smoker RAW_FILE_NAME=Saliva T23-01-5668.d SUBJECT_SAMPLE_FACTORS - Saliva T23-02-5669 Treatment:Smoker RAW_FILE_NAME=Saliva T23-02-5669.d SUBJECT_SAMPLE_FACTORS - Saliva T24-01-5670 Treatment:Smoker RAW_FILE_NAME=Saliva T24-01-5670.d SUBJECT_SAMPLE_FACTORS - Saliva T24-02-5671 Treatment:Smoker RAW_FILE_NAME=Saliva T24-02-5671.d SUBJECT_SAMPLE_FACTORS - Saliva T25-01-5672 Treatment:Smoker RAW_FILE_NAME=Saliva T25-01-5672.d SUBJECT_SAMPLE_FACTORS - Saliva T25-02-5673 Treatment:Smoker RAW_FILE_NAME=Saliva T25-02-5673.d SUBJECT_SAMPLE_FACTORS - Saliva T26-01-5674 Treatment:Smoker RAW_FILE_NAME=Saliva T26-01-5674.d SUBJECT_SAMPLE_FACTORS - Saliva T26-02-5675 Treatment:Smoker RAW_FILE_NAME=Saliva T26-02-5675.d SUBJECT_SAMPLE_FACTORS - Saliva T27-01-5676 Treatment:Smoker RAW_FILE_NAME=Saliva T27-01-5676.d SUBJECT_SAMPLE_FACTORS - Saliva T27-02-5677 Treatment:Smoker RAW_FILE_NAME=Saliva T27-02-5677.d SUBJECT_SAMPLE_FACTORS - Saliva T28-01-5678 Treatment:Smoker RAW_FILE_NAME=Saliva T28-01-5678.d SUBJECT_SAMPLE_FACTORS - Saliva T28-02-5679 Treatment:Smoker RAW_FILE_NAME=Saliva T28-02-5679.d SUBJECT_SAMPLE_FACTORS - Saliva T29-01-5680 Treatment:Smoker RAW_FILE_NAME=Saliva T29-01-5680.d SUBJECT_SAMPLE_FACTORS - Saliva T29-02-5681 Treatment:Smoker RAW_FILE_NAME=Saliva T29-02-5681.d SUBJECT_SAMPLE_FACTORS - Saliva T30-01-5682 Treatment:Smoker RAW_FILE_NAME=Saliva T30-01-5682.d SUBJECT_SAMPLE_FACTORS - Saliva T30-02-5683 Treatment:Smoker RAW_FILE_NAME=Saliva T30-02-5683.d #COLLECTION CO:COLLECTION_SUMMARY Saliva samples were collected from 30 non smokers and 30 smokers. Participants CO:COLLECTION_SUMMARY were instructed to observe a two-hour fast without eating, smoking or drinking CO:COLLECTION_SUMMARY followed by a thorough rinsing of the mouth to presvent any sample CO:COLLECTION_SUMMARY contamination. Subjects were instructed to allow saliva to pool in the bottom of CO:COLLECTION_SUMMARY the mouth and drain it into sterile collection tubes. The samples were CO:COLLECTION_SUMMARY transferred to the lab in ice containers and centrifuged at 2500 rpm for 5 CO:COLLECTION_SUMMARY minutes at 4°C to remove cell debris, and the supernatants stored at 80°C CO:COLLECTION_SUMMARY until analysis. CO:SAMPLE_TYPE Saliva #TREATMENT TR:TREATMENT_SUMMARY Saliva samples were collected from non smokers and smokers. Participants were TR:TREATMENT_SUMMARY instructed to observe a two-hour fast without eating, smoking or drinking TR:TREATMENT_SUMMARY followed by a thorough rinsing of the mouth to presvent any sample TR:TREATMENT_SUMMARY contamination. Subjects were instructed to allow saliva to pool in the bottom of TR:TREATMENT_SUMMARY the mouth and drain it into sterile collection tubes. The samples were TR:TREATMENT_SUMMARY transferred to the lab in ice containers and centrifuged at 2500 rpm for 5 TR:TREATMENT_SUMMARY minutes at 4°C to remove cell debris, and the supernatants stored at 80°C TR:TREATMENT_SUMMARY until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Protein was precipitated out via chloroform methanol precipitation and the SP:SAMPLEPREP_SUMMARY metabolite containing supernatants taken forward for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY uHPLC C18 Reversed phase CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 CH:FLOW_GRADIENT 1%B to 99%B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 CH:SOLVENT_A Water (0.1% Formic Acid) CH:SOLVENT_B ACN (0.1% Formic Acid) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME new MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS2 data were acquired in data-dependent acquisition using a fixed cycle time of MS:MS_COMMENTS 3s and using a scan range of 20 - 1,300 Metaboscape 4.0 was used for feature MS:MS_COMMENTS detection, retention time alignment, deisotoping and metabolite identification. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples Saliva C01-01-5551 Saliva C01-02-5552 Saliva C02-01-5553 Saliva C02-02-5554 Saliva C03-01-5555 Saliva C03-02-5556 Saliva C04-01-5557 Saliva C04-02-5558 Saliva C05-01-5559 Saliva C05-02-5560 Saliva C07-01-5561 Saliva C07-02-5562 Saliva C08-01-5563 Saliva C08-02-5564 Saliva C09-01-5565 Saliva C09-02-5566 Saliva C11-01-5567 Saliva C11-02-5568 Saliva C12-01-5569 Saliva C12-02-5570 Saliva C13-01-5571 Saliva C13-02-5572 Saliva C14-01-5573 Saliva C14-02-5574 Saliva C15-01-5575 Saliva C15-02-5576 Saliva C16-01-5577 Saliva C16-02-5578 Saliva C17-01-5579 Saliva C17-02-5580 Saliva C18-01-5582 Saliva C18-02-5583 Saliva C19-01-5584 Saliva C19-02-5585 Saliva C20-01-5586 Saliva C20-02-5587 Saliva C21-01-5588 Saliva C21-02-5589 Saliva C22-01-5590 Saliva C22-02-5591 Saliva C23-01-5592 Saliva C23-02-5593 Saliva C24-01-5594 Saliva C24-02-5595 Saliva C26-01-5596 Saliva C26-02-5597 Saliva C28-01-5598 Saliva C28-02-5599 Saliva C29-01-5600 Saliva C29-02-5601 Saliva C30-01-5602 Saliva C30-02-5603 Saliva C31-01-5613 Saliva C31-02-5614 Saliva C32-01-5615 Saliva C32-02-5616 Saliva C33-01-5617 Saliva C33-02-5618 Saliva C34-01-5619 Saliva C34-02-5620 Saliva T01-01-5623 Saliva T01-02-5624 Saliva T02-01-5625 Saliva T02-02-5626 Saliva T03-01-5627 Saliva T03-02-5628 Saliva T04-01-5629 Saliva T04-02-5630 Saliva T05-01-5631 Saliva T05-02-5632 Saliva T06-01-5633 Saliva T06-02-5634 Saliva T07-01-5635 Saliva T07-02-5636 Saliva T08-01-5637 Saliva T08-02-5638 Saliva T09-01-5639 Saliva T09-02-5640 Saliva T10-01-5641 Saliva T10-02-5642 Saliva T11-01-5643 Saliva T11-02-5644 Saliva T12-01-5645 Saliva T12-02-5646 Saliva T13-01-5647 Saliva T13-02-5648 Saliva T14-01-5649 Saliva T14-02-5650 Saliva T15-01-5651 Saliva T15-02-5652 Saliva T16-01-5654 Saliva T16-02-5655 Saliva T17-01-5656 Saliva T17-02-5657 Saliva T18-01-5658 Saliva T18-02-5659 Saliva T19-01-5660 Saliva T19-02-5661 Saliva T20-01-5662 Saliva T20-02-5663 Saliva T21-01-5664 Saliva T21-02-5665 Saliva T22-01-5666 Saliva T22-02-5667 Saliva T23-01-5668 Saliva T23-02-5669 Saliva T24-01-5670 Saliva T24-02-5671 Saliva T25-01-5672 Saliva T25-02-5673 Saliva T26-01-5674 Saliva T26-02-5675 Saliva T27-01-5676 Saliva T27-02-5677 Saliva T28-01-5678 Saliva T28-02-5679 Saliva T29-01-5680 Saliva T29-02-5681 Saliva T30-01-5682 Saliva T30-02-5683 Factors Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Non-smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker Treatment:Smoker 1,3-Dimethyluracil 4588 5906 0 4362 2114 2016 0 13568 3046 2536 5950 5700 5174 5008 24106 25660 2808 2478 3866 5220 12962 12700 2826 2828 2028 1940 7434 7574 5290 6222 32680 29264 10300 9358 2042 2576 2510 2178 6884 6856 5078 4478 4182 3984 1234 1110 2682 3026 2990 3250 1354 2746 5280 4838 2336 0 8312 0 1868 2140 1544 2024 1800 2212 6000 6744 9070 8970 8710 7586 33994 34318 13006 15362 1220 1488 18332 18570 4642 4278 13416 12632 11076 11508 18864 19860 15658 16292 24414 0 5790 5628 7278 8718 4954 6162 12062 13108 16210 16220 12890 13886 6558 7656 0 5832 11790 11174 6000 6234 8086 7968 11110 0 7420 0 212 2784 5382 5222 2,2-Dimethylsuccinic acid 0 0 0 0 0 0 0 0 0 220 2384 2280 0 0 0 0 0 308 0 258 326 182 0 0 2220 2540 2260 2206 336 0 422 200 332 0 254 280 0 0 410 0 0 230 0 172 0 274 0 0 1908 2416 2386 2212 1712 2520 0 202 0 0 2364 2426 312 358 2286 1970 0 266 0 186 1670 1648 0 252 186 328 1852 1900 0 340 230 0 1668 1692 1782 2070 0 0 154 320 0 0 0 318 0 340 0 292 1504 1498 1940 1806 1494 1676 0 222 0 172 0 0 2366 2332 1910 1946 294 290 434 204 1648 1796 2102 2000 2-Pyrrolidinone 1338 1534 588 1250 1162 1366 648 2868 1092 1238 1720 1758 1594 1634 1458 1552 560 1600 0 860 1686 126 1824 1878 1220 868 1116 1590 2716 1208 612 654 1226 1368 668 1536 1618 1450 1226 1060 2520 2530 1216 1106 888 446 940 1194 1074 1670 1064 1000 1228 748 1346 960 970 812 1772 1954 2644 2812 1962 2406 1430 306 2032 2276 2380 2018 860 912 7196 7070 1316 1672 1818 1682 1044 992 5656 4854 2986 3588 3396 3166 1784 1748 1330 1068 3534 3824 2978 3550 1144 1162 1342 1112 1904 1522 1914 1488 2240 3048 2118 1940 2158 1976 1524 1998 1604 1588 1760 2068 1756 1958 798 826 1734 1430 3-Cresotinic acid 6380 5874 5892 6150 6482 8742 13074 11900 6172 5062 5564 6168 8572 9854 13676 11804 8172 7876 10990 11698 9628 8152 8762 6782 5434 6006 6088 7822 10502 10936 10182 10992 7840 7882 8638 7746 8330 8324 6160 6268 6088 6290 8968 10280 7222 6742 8730 7212 6260 6822 12226 12144 11168 9732 12954 11038 7540 7334 10032 8298 7138 6694 10764 8838 9576 8812 9800 8702 8008 9142 7272 8084 7314 7280 10038 9608 9124 8976 9060 12332 5916 6690 9618 9376 6818 6324 9368 11262 15090 11750 9938 8750 4940 5626 8680 8310 8648 7004 6454 8314 9256 10210 11296 12704 7454 6528 10294 8364 8120 8394 7608 8456 9838 10814 8710 9152 6358 6782 5774 7804 3-Hexenedioic acid 0 2184 1122 952 934 0 542 3008 1576 1400 3364 3058 1846 3544 1040 950 1212 1358 1542 440 1338 1318 1412 1968 426 612 894 0 2370 1810 0 552 1470 1524 2068 2164 2570 3034 2324 2280 1924 2650 1486 1158 732 628 1330 1238 1290 1636 1144 1398 306 0 1162 0 0 412 1054 1414 1110 0 1454 1510 850 1064 1154 1304 3504 2416 576 620 2294 3062 1482 2106 948 970 1582 2904 3164 2966 1970 2048 1572 1278 1824 1510 2146 2508 0 1466 12818 11178 1924 1752 2082 2334 2270 2704 2510 2386 2422 2214 1766 2634 2502 2376 1868 2270 1720 2224 2256 2810 2332 2334 836 1202 2194 2436 3-Hydroxymethylglutaric acid 740 0 1000 1160 1374 1174 674 406 432 0 1212 1334 11724 11794 1638 2032 2484 1976 406 426 482 500 3092 2310 960 1260 1118 1332 3152 2744 510 466 1516 1174 882 786 454 754 1516 0 1326 1132 1540 1692 670 634 1178 1246 1456 1412 1582 0 1180 1206 1176 0 1638 1418 568 760 704 604 674 770 430 510 898 1446 8896 8092 310 236 1562 1698 0 708 1728 2332 9308 8560 1382 1370 362 0 1068 884 1352 1156 2642 2872 1282 1460 0 0 1668 1364 1652 1742 1662 1480 1320 1454 0 1034 1496 1144 1448 1384 1126 1290 1328 1356 1104 1136 1182 1064 778 0 1436 1290 5-Methoxytryptophol 1478 1658 1390 2050 206 1030 2084 1892 2452 1962 0 2678 4436 4232 1420 1578 840 716 1594 2074 1614 0 1900 1646 2314 1626 1916 1806 5996 5820 1432 1532 1978 1298 1918 1346 1452 1294 1504 1484 3178 3152 1674 1626 1320 1634 1478 1624 2552 3170 1666 1570 1228 1258 1844 1816 2760 2608 1200 1576 2574 3026 1942 1910 2000 1658 3076 2376 2426 1948 1720 1730 3814 3444 1464 1742 1834 2238 1688 1446 1990 1912 5170 5072 3290 3144 1294 1662 1798 2028 1058 968 2298 2164 1352 1550 2660 2210 2178 1876 1032 938 1474 1580 2866 2970 1916 1832 916 1448 1410 1790 2080 1748 1540 1774 0 0 2794 2478 5-Methylcytidine 688 680 312 926 1022 406 506 656 778 682 536 0 1614 1022 1860 1600 1390 1132 854 1340 1434 1366 0 1342 898 1404 880 722 1256 1514 1798 0 0 1288 1682 1672 1314 1034 928 1290 1124 810 886 1174 1188 0 1098 272 880 766 1102 912 1298 1100 0 886 1354 1078 810 854 952 640 734 602 0 0 0 0 1692 1380 0 814 898 766 1586 1228 0 0 832 1334 724 898 1298 0 1128 1318 0 0 856 952 1446 1872 0 0 886 1094 922 864 1172 1208 1254 936 1580 1324 1174 1240 1118 1142 1206 1230 1194 1126 1018 1188 1152 1160 1884 2198 0 1412 6-Methyladenine 1388 1714 1054 1338 2328 2330 1774 2008 2038 2734 2196 2002 0 4188 1506 1258 1554 1182 3830 2940 3296 3128 1014 1354 562 576 1874 1832 3702 3788 1902 1736 2110 2334 850 976 2660 2406 2828 0 3246 3406 1670 1040 778 762 1282 1910 1664 1836 1604 2224 1674 1672 1474 1994 1920 2340 1980 2392 908 1176 1668 1892 2560 1900 2638 0 4314 3582 1682 1350 4124 4930 4198 5370 2824 2800 0 0 4364 5124 3412 3632 0 2980 0 5228 0 0 3308 2518 1846 2246 0 0 2068 1660 0 2640 0 0 0 1844 0 266 2692 1518 0 0 2550 2376 2438 0 1554 0 418 0 2642 0 Acetic acid 1588 1034 1436 1402 1022 842 3314 2648 2038 1602 1334 1148 1498 2156 1758 1466 1040 812 1602 1016 2108 2238 1166 458 774 570 2464 2114 2304 1288 876 798 2644 2878 872 858 886 1360 2228 1972 1140 1222 1764 1390 998 482 1680 1910 2326 1704 2546 1638 2668 2546 2604 2116 2470 2466 2558 2170 672 1082 888 1348 1554 826 2522 2102 1062 1510 3252 4132 2898 2394 1620 1400 1474 2272 394 504 1464 1928 5516 4110 2702 4494 2384 3188 750 600 490 678 3730 3618 1736 1760 1426 2062 1942 3302 2136 1902 1734 1348 1580 1410 2016 1534 1996 1694 1994 1610 1630 2136 1948 1268 966 1252 748 888 Acrylamide 1578 2684 4230 4306 802 514 2992 2778 4094 3766 1822 1614 1320 1192 2770 2928 516 642 890 746 2970 1896 716 544 546 406 5264 4776 1438 1554 3540 3808 7506 8586 970 1194 1642 1094 4692 5110 2080 2042 2434 2164 808 750 3200 3150 3282 2724 3046 2712 2898 2972 2410 2170 3076 2968 2566 2260 1602 1786 2332 1934 2546 1888 2546 2270 2786 2348 4984 4566 3646 4932 888 1052 2390 1954 1118 1378 5482 3412 3532 3248 3682 3890 6640 7636 2478 2884 2824 2338 2020 1962 3218 3480 1656 1378 2026 1526 1178 1286 1262 1318 1946 1804 1522 906 1604 1552 2166 1608 2074 2124 1390 1380 1396 1742 2574 3238 Adenine 7356 10664 5524 7486 7152 7850 0 9612 16196 15874 17274 15806 0 17702 18112 0 9330 10116 15180 16802 13660 14806 10302 10250 10076 11504 13986 19604 17598 15174 12350 12062 2624 2656 3362 2562 15170 13016 11656 11508 8432 546 7382 8066 2838 2698 7558 7576 10214 10360 6574 7924 5760 5406 6470 7988 10774 13416 4364 4704 7620 7832 13572 11314 1186 1194 14968 15352 11418 11602 3302 4224 12744 10294 8062 8060 13190 12382 4812 5556 8884 7858 55220 55740 3756 4120 4042 7006 15166 904 33954 33946 35700 37318 15476 15990 9496 9172 11922 10778 8838 8196 6830 5736 12148 12592 16220 17598 8584 9426 13976 13878 15448 12698 8642 9194 6060 6008 21822 21808 Alpha-hydroxyhippuric acid 0 826 0 266 0 190 0 0 902 1076 0 0 114 550 538 0 0 0 714 742 376 578 0 0 0 0 514 616 0 0 1222 1446 728 0 0 0 0 0 1362 1580 580 800 1300 1436 0 140 656 898 780 344 246 1178 1138 1276 474 0 2598 2126 674 0 694 720 794 624 546 674 846 962 482 410 332 0 922 916 646 470 1164 1274 208 0 760 930 400 550 980 1186 1716 1788 584 576 0 0 874 586 830 912 2496 2824 3084 2692 3348 3100 2178 2526 1498 1820 2334 2520 2036 1802 1474 1564 2462 2098 1758 2242 12224 11852 740 790 Anserine 1078 1234 1098 900 1052 1124 2368 1494 1366 1810 1520 1712 2400 2302 2130 2312 818 1188 1964 1942 1468 1948 1788 1988 1286 1278 1484 1916 1576 1244 1884 1410 1514 1488 1864 1948 1248 1224 1714 1948 1608 1648 2030 2014 2654 2274 1820 2268 2358 2582 1948 2056 1532 2012 1744 1952 1802 1922 1850 1938 1244 1462 1554 908 1922 2218 924 1096 2120 2136 1876 1872 2048 2000 2036 1880 3406 3200 1638 1748 1842 1692 1056 832 876 816 1990 1780 2178 2230 2378 2616 1738 1630 1830 1756 2170 2024 2130 0 2050 2322 1722 2384 1378 1794 2570 2964 2368 1868 2726 2670 1874 2758 2120 3580 2890 2702 3120 2372 Aspartame 0 0 482 324 0 0 1116 1260 654 686 5112 5310 5094 5526 614 498 0 344 454 0 908 854 554 728 692 752 1290 1436 3182 3278 2456 2848 946 1064 0 0 704 774 934 716 546 428 474 438 0 0 616 816 0 436 632 720 706 0 638 494 312 400 378 386 816 636 986 930 668 672 10464 10520 1654 1214 892 1292 1304 1390 4162 3378 1034 1402 1094 1546 1596 1536 37994 42478 28944 22870 3984 4404 1092 1188 916 870 2188 2482 426 886 328 514 356 564 406 326 328 0 246 0 308 386 0 202 226 300 522 356 0 0 4610 4340 1250 956 Asymmetric dimethylarginine 742 880 658 668 680 658 944 1136 2018 2098 1486 1452 1974 1562 1022 1480 546 618 698 754 1226 1076 452 802 634 444 1014 946 1462 1390 1558 1502 1768 1774 300 276 1142 918 1134 1162 1048 1098 506 706 188 0 980 482 718 544 766 778 590 542 722 796 536 628 562 544 642 924 496 524 808 918 916 1094 1244 1160 934 1408 1162 2322 698 756 1100 1262 758 726 1336 988 842 812 1920 1782 1642 1882 1166 1346 1986 1292 1954 1784 694 1166 784 768 1030 1010 1164 1122 678 754 470 546 804 618 636 720 672 864 1150 844 588 844 1716 1482 852 1002 Benzaldehyde 2182 2434 1766 1526 1854 1500 6932 8148 5150 4648 804 644 1538 1704 5744 5058 1484 2002 1336 1736 3098 3126 1460 1516 494 740 1578 1536 1658 1502 5822 6110 12362 11488 2816 2058 1342 1868 4898 4152 1660 1802 2708 2374 832 720 2588 3100 3070 2958 3460 2852 4114 3770 2498 2580 3900 4082 2526 2760 1408 1102 1652 1276 2602 2590 1532 1364 2922 3014 13986 13638 3508 3586 1158 1054 2670 2606 1890 2174 3590 3528 1652 1790 2112 2162 2746 2858 3642 3376 2182 1688 4390 4246 994 1048 1164 1198 1472 1358 1454 1148 1034 1018 1026 922 944 1112 1020 868 1176 904 1742 1316 816 1118 2388 1814 1476 1624 Benzocaine 24970 25974 33678 36348 40950 46072 70158 71502 88746 91910 65888 61988 72080 68226 77770 78408 34622 36450 31920 32338 59434 54718 38446 34064 49294 44326 77524 83638 131086 132538 151234 143258 135782 133034 23512 22708 102238 104654 96536 100370 30260 28752 52076 48914 22716 20542 48250 37884 53344 52324 53976 54184 44304 41946 38638 37562 47754 49058 27680 28694 33962 35026 47324 47842 162990 160358 295314 297150 63770 62400 66622 64108 67222 71330 141030 144300 67812 67672 40716 43258 80436 74030 380980 377406 557844 522124 152822 145000 118718 125086 69828 69670 50346 47168 116820 114342 63354 70188 87920 78014 62270 62398 67302 60536 76138 70700 59208 74278 70646 74854 71024 66616 70128 71792 51278 51958 337788 342250 84956 89016 Benzoic acid 0 1834 332 560 0 0 372 244 200 354 0 0 14386 13738 17234 14052 12058 12098 8810 8434 23418 22544 11104 10866 3974 5648 20288 18554 20356 17544 26048 20980 24534 25584 7744 7804 20208 22378 26260 28196 12156 11898 1898 7626 4502 5146 9258 12448 15716 15834 1440 11854 0 110 1168 538 1198 622 5038 7216 8006 308 1270 0 0 26638 290 12254 5160 0 0 350 644 632 452 0 0 366 1794 2846 45108 0 3818 372 47614 0 292 332 1636 7216 390 216 1576 384 640 596 2230 0 7256 678 2068 2554 888 714 790 0 0 4632 558 0 0 0 970 814 0 2328 15596 1760 0 218 Biocytin 844 980 2416 2722 2820 2290 1106 874 2276 1776 1284 1012 4810 4352 0 478 3072 2142 1882 0 0 3672 3178 0 1334 2846 0 3614 4216 0 0 0 0 2122 0 3520 1374 1152 0 0 0 2588 1182 1242 2146 0 2946 1992 1782 2206 2290 3142 2288 1658 3536 3120 1180 1198 3500 3626 0 1434 1860 1816 1204 0 1060 832 1458 1110 1016 886 1910 1798 1200 0 480 0 918 818 0 1878 728 756 0 1464 2600 2046 834 1082 0 0 918 816 0 1454 736 740 1034 944 1044 1042 1590 1728 2068 1900 1282 1536 2570 2336 1996 2268 1424 1172 1938 2220 802 0 0 0 Caffeine 231946 241388 150014 144616 78064 78130 335708 331728 65484 62054 58348 55784 276922 275008 197256 193946 43238 43182 34154 35552 1024 908 38826 44476 49088 49622 153302 154492 291132 290798 10242 9450 170126 172124 159598 148796 58394 57470 139924 143750 5590 4962 258048 261630 182162 186082 326972 327574 322082 325480 301994 319660 330124 337340 414466 414022 331546 338730 485616 502450 181258 202892 229142 218236 322526 318500 75658 73722 3834 3534 235892 240098 438378 458840 220720 228890 153912 170240 1938 2094 446546 442398 35374 32186 32066 30944 7104 6782 116204 120118 11892 11766 784382 788478 74626 74696 114694 117708 161544 148130 56578 54538 51684 50104 46788 48636 58124 55170 55520 52614 53634 57812 56484 56400 53908 55628 48126 46226 8838 10152 Carnosine 1128 1186 1228 868 922 674 1470 1336 928 1024 978 1006 524 978 1144 1260 0 950 0 2806 2602 0 0 0 1134 1058 1902 2412 1076 0 5050 3890 3330 2432 0 1520 860 728 1678 2812 4764 3768 1222 1382 916 0 2574 1386 1336 0 0 0 1426 1548 1642 0 1334 1368 1232 1162 536 998 1402 1190 2808 2760 1724 1866 1444 1358 1798 1848 2176 2002 1168 860 2892 3002 992 1072 1994 2258 0 0 2294 2916 5300 5244 1020 868 1774 1328 1402 1216 964 936 882 1166 884 1054 1030 1304 332 696 1100 1102 1086 1112 1142 1048 1172 1098 942 926 0 892 2646 3486 1850 1958 Chlorpheniramine 1236 1454 1470 1324 2064 3018 1174 1368 1034 1316 788 756 3422 2732 3530 3478 2696 2276 2468 2476 3608 3230 2720 2766 2508 0 2382 1166 3454 3668 1684 1618 4192 3076 3940 2856 2426 1214 1400 3294 2554 2072 1780 1732 2634 2264 0 2256 1744 2100 2548 2442 2488 2728 2816 2070 2858 2816 2332 2124 2222 1324 1394 1266 770 1162 1130 992 1654 1618 1280 1332 1562 1584 1104 1200 606 532 1562 2420 1602 1670 1812 0 2800 0 0 0 2038 2156 0 0 688 686 2208 2754 2076 1838 2172 2488 2422 2200 3160 2952 2604 2844 2676 2408 2704 2910 2838 2706 2756 2786 2844 2396 1172 1126 736 654 Cinnamaldehyde 1088 1464 870 948 0 328 1384 992 2654 2012 2274 1742 1526 2224 1200 1428 294 0 724 722 1488 1850 0 442 518 474 1204 1502 674 0 1276 1352 5574 5040 1052 814 1464 1288 2546 2744 716 910 1124 1570 374 556 1704 2314 1494 1650 2002 1504 1456 2334 1558 1532 1898 1630 1408 2098 886 1232 1360 1288 4464 5308 1456 1382 996 980 1530 1606 1414 1272 1464 1258 0 0 484 0 1222 1184 2202 1816 1982 1610 1206 1450 522 0 0 0 0 0 0 0 0 0 0 0 0 238 0 0 0 0 0 0 0 150 0 144 0 0 0 0 820 550 0 0 Cinnamic acid 2404 2476 3872 3530 4134 4294 6526 5696 7788 8530 5918 6390 7742 5828 7306 6266 3578 3428 3022 3362 5302 5514 3184 3144 4784 4876 6392 7708 11944 12390 14574 14856 11540 12234 2170 2310 9082 9792 9250 9160 2416 2738 5838 5036 2214 2066 4350 4088 4952 5386 4484 4950 4194 3882 3938 3696 5364 4444 3030 2992 3226 2728 4512 4912 14906 16538 28212 27806 5640 6286 6304 5836 5918 5892 13064 12594 6460 6266 4628 4220 7186 6734 34540 36440 52030 49374 13444 14260 11502 12850 6050 5894 4560 4544 11204 10950 5932 6204 7726 7830 6046 6652 5994 6880 7556 6580 5538 6322 6838 6828 5992 6126 7180 6754 5986 5412 30308 31288 7338 7276 Citric acid 2098 3784 0 1702 3586 3906 648 2832 966 1440 2376 3116 4506 6624 3266 2966 5914 6698 3764 378 0 1190 5494 0 5572 0 2880 3218 6740 988 0 182 164 916 512 1304 4600 5450 1658 0 0 3748 4290 3958 0 1192 1394 5918 6106 4856 3866 0 2788 1548 9712 1716 3612 788 22816 27938 392 5128 5222 5646 1208 198 864 1090 6264 2448 446 248 1828 1068 878 1400 1998 996 7098 6462 0 2456 1936 1656 0 562 294 418 2992 2614 2368 2262 12474 4158 1984 898 6996 5816 5926 2290 6034 5758 9548 8182 3356 3868 6258 7778 6792 4632 4452 3538 4140 1990 5834 8042 0 1990 2624 2412 Creatine 10970 12348 12448 14790 8526 7708 12890 16574 12936 15280 16514 15170 35600 32106 11136 12632 10114 10798 18746 19850 18100 19782 13276 11764 5026 7258 14662 12368 27658 23544 10542 9920 23188 23504 6920 8876 33418 33120 19056 17302 18686 18012 9724 10120 4232 3724 10728 9112 12104 10874 13612 12296 9356 8770 11092 10644 11162 11100 7904 8194 11898 11512 9064 8200 10950 12410 11356 14116 21230 19742 6704 7294 25294 40602 13338 15254 12952 13840 12854 13622 29252 26102 11092 11886 22472 19492 22500 21958 20198 22464 19836 19390 33642 30456 19990 21858 11578 13550 14960 15202 17370 18482 12776 12904 11748 10884 16926 13810 11798 12408 16570 15736 18726 17260 12854 21066 10786 11426 14544 16780 Creatinine 1184 1514 1478 2000 1138 758 2444 2986 2454 2022 1490 1466 4644 4578 3486 3154 1734 2120 4892 4162 1960 1462 1746 1794 1674 1978 2878 2118 3396 2816 3176 2714 5286 6182 1292 1314 2638 2460 6468 7314 5762 6062 2614 2232 1336 1240 3446 3000 3874 3410 3496 3764 5788 4800 4294 4460 3566 3380 5056 4678 4414 4346 1702 2226 1020 1058 3840 4414 2422 2530 4848 4684 3932 5138 1654 1650 5048 4434 1570 2164 4174 4432 3530 4110 6874 6124 10560 10462 3534 3362 4354 3212 16956 15282 1902 2274 2676 2442 3990 4178 2894 2480 2282 2222 2054 1734 3156 2816 2310 2452 2794 3326 4174 3566 2058 2714 4456 5138 1862 2448 Cysteamine 724 800 1780 1458 0 480 3498 1372 1564 2000 2662 1726 1092 1966 618 382 326 474 434 246 970 830 394 166 754 248 9100 8646 2756 446 986 1084 816 2106 0 358 1270 1284 1064 590 400 402 518 924 410 290 1012 2618 1956 1384 3162 2224 3154 3460 2472 3206 2428 2306 2818 1962 0 548 1360 780 2024 612 3808 2612 2418 4714 642 726 6306 5154 1900 2094 6242 8002 762 1472 952 5118 2798 2594 1530 8128 4644 6876 1378 994 2544 3022 7190 7222 2660 2184 1314 1296 1362 1746 806 1226 806 756 1020 998 2072 1448 948 992 1424 1692 1288 1044 838 920 974 1690 2504 2468 Cytidine 1192 1556 0 0 782 610 0 3228 462 692 1840 2082 0 870 1936 1954 1212 1692 430 586 790 1260 972 168 512 670 308 804 2376 1962 424 686 5148 5118 928 1076 1710 2182 1216 1098 1528 1352 2486 2362 1692 1416 2686 3036 3912 3712 2522 3274 2982 3456 3640 4678 3388 3282 2152 2618 3532 2658 4580 5414 1256 1504 5330 5282 7736 7776 1992 1956 2314 2324 736 602 822 714 4696 4878 2144 2290 5350 4212 1232 1368 3114 3442 2422 0 798 1180 11492 13072 3632 3180 2762 3096 4346 3614 4896 5654 3258 2994 3476 3788 4814 0 4042 3386 5304 4386 5576 4862 4770 3828 3014 3314 1318 1488 Cytosine 0 2244 0 0 0 1064 126 5868 826 940 2738 2810 3214 1594 3642 4650 2018 2436 464 322 1456 1146 1224 1632 1302 1560 682 1178 3742 3642 962 1114 6682 8246 1570 1272 3216 3356 1918 1570 1014 1186 3618 3576 3486 2588 3538 4500 4996 5508 4854 4744 3172 4004 5940 8776 3812 3350 6014 5542 4068 3962 9150 8148 1504 1500 8790 8552 15800 15588 3838 4000 4394 4830 638 872 732 1088 7224 7296 4070 3294 7330 7950 2968 2334 4632 4858 3434 0 1354 1224 25352 22308 6120 6262 3276 3560 3716 4676 4564 4456 3034 3536 4788 4742 7480 6790 4894 4966 6190 6616 6588 6582 5766 5982 558 674 1644 1164 D-Alanine 1352 1066 1416 1556 898 994 1214 1778 1844 1590 1944 1748 4012 4234 1150 1290 1080 1228 2186 1644 2770 2100 1210 952 502 1132 1952 2214 3132 2212 1406 1112 3238 3222 920 748 3836 3766 3414 2938 2150 2178 1522 1324 618 458 0 1442 1464 1846 1870 2060 1140 1326 1736 1554 1534 1874 1078 1326 1120 1006 970 996 1104 1312 2670 2960 2852 2574 1122 1038 3254 6652 1790 1790 1370 1870 1272 1214 4052 4090 2866 2324 5782 5448 3472 3362 1920 1978 2130 1830 9080 9460 2444 2182 1870 1508 2394 2080 2286 2266 1228 1572 1476 1718 2408 1742 1740 1532 2066 1646 2788 1742 1292 2036 2654 2974 1826 1578 D-Arabitol 5992 5858 9816 10354 7364 7148 8916 6860 10150 11502 4022 4444 6896 6418 9732 9280 6038 6726 23204 19728 6158 6038 5710 7072 1054 1552 70570 64366 6336 5948 4418 3256 4244 4932 2188 2214 3588 4076 5240 3950 5746 5794 3326 2790 1814 1994 2362 2790 4420 4930 2900 2700 3736 3176 2972 3790 5832 5532 3026 3538 9222 9608 8058 8134 4400 4052 10174 9164 6978 7788 4426 4426 13552 15096 11784 11872 2598 2074 5486 5414 10750 12066 10154 10366 10794 12044 10124 9530 13230 13224 8336 8586 4248 4356 7750 8224 4922 5788 5556 6510 7154 7736 6120 5450 5224 5904 6578 6326 5836 5148 6310 6340 8638 9406 6022 6496 3442 3804 6192 6916 D-Glucurono-6,3-lactone 286 1518 0 1550 1248 1126 926 1116 1184 860 1344 1072 2098 2324 3638 2696 1556 1392 1014 822 1484 1762 1640 1282 622 758 1554 1930 2566 1804 1020 1262 1026 680 1320 854 1226 1242 948 1052 1048 1062 1270 1160 532 540 890 706 664 786 684 672 842 412 548 662 800 214 404 450 614 502 554 544 264 194 740 702 1470 1082 342 200 810 584 540 662 1348 1562 1954 1898 570 682 418 434 612 560 712 748 1486 1420 0 0 0 0 980 902 998 920 908 768 902 690 782 1014 744 688 782 582 818 922 776 936 762 778 852 1000 0 0 900 0 Deoxyguanosine 690 560 728 1106 864 970 1476 2184 656 588 638 466 958 1360 1744 2066 916 1060 1142 690 2290 2024 1298 1030 858 1510 966 616 1142 1078 2850 1918 1786 1378 1460 1592 1048 664 532 1100 1470 1398 996 912 1198 510 1500 884 990 1182 932 1096 910 850 2408 1516 654 940 954 638 1322 1096 3146 2814 516 392 3826 3506 3116 3300 1202 820 1280 1176 446 0 2098 3002 1232 1556 1088 958 2402 2598 1252 1222 1176 1732 7692 6524 5070 4824 14164 14898 1116 1108 948 1004 688 660 840 1170 828 914 1124 1122 838 1136 1128 846 1054 786 884 826 724 866 512 736 4504 4498 DL-2-aminooctanoic acid 1752 1372 1814 2474 1026 1128 2584 3602 2766 3742 5022 3704 0 7272 1166 990 2010 1828 1612 1900 1754 1676 1790 2240 410 626 1826 2358 3490 4574 2380 2498 2014 1750 1124 1644 2458 2966 1060 1116 1768 1782 830 754 514 376 934 850 720 838 876 830 1190 950 902 1194 1008 1152 1114 1252 1604 1446 2292 1866 924 1146 1640 2150 2544 2472 2208 2234 6252 6826 1598 1354 916 1120 1384 1238 4970 5892 1900 2228 2278 2078 3092 3536 3680 0 2624 2782 61010 57502 0 1450 1380 1080 1678 1548 1494 1464 990 1636 832 950 1836 1890 1018 450 1370 1168 1500 0 1186 0 282 240 2460 3060 Gallic acid 2096 2476 1014 1406 762 840 1330 1394 2566 3252 1700 2056 450 560 1562 1430 856 1156 930 816 1796 1820 788 974 670 956 2306 1622 896 844 4160 4260 1768 1784 1482 1414 1612 1528 1928 1968 916 1138 2722 2974 1126 916 2530 2442 1376 1534 1972 1706 0 1792 1324 1308 1620 1552 556 568 820 856 698 888 2518 2678 1134 1158 1346 1294 558 702 596 654 1284 1650 1420 1380 2064 1974 466 644 470 0 442 488 1090 0 264 540 244 416 0 122 998 1124 1496 1096 1094 1314 826 848 854 994 1264 1064 808 730 1106 1182 1052 1068 798 564 984 1058 656 640 762 632 Glucosamine 6-phosphate 1966 2002 2382 2780 674 692 4078 4266 3020 3816 4460 4642 764 766 396 278 490 718 1690 1532 4786 4796 594 412 752 936 8958 7192 2964 2326 2362 2426 12588 12822 1620 1490 3166 3076 12170 11358 6448 7138 9072 9280 2882 2468 8340 8642 10590 12216 7978 8134 10614 10128 7774 8228 12830 12106 10448 9774 1238 1620 2760 2606 1436 1540 1378 1338 7124 6908 928 630 7910 10994 2668 2764 4056 4526 3352 3410 10856 10294 390 308 1444 1280 15170 12936 1448 1584 1194 888 4340 4158 7360 9218 10740 9050 15090 14928 6912 7272 6088 6954 9552 9326 10682 10396 7984 10052 11470 11774 10902 10442 8198 9698 2912 3396 2094 2200 Glycine 248 954 0 1084 0 0 200 1190 2612 2746 1324 1160 434 332 644 494 1010 702 310 350 908 1262 758 892 450 348 1496 2788 794 728 790 648 2598 3712 606 750 9476 11624 5704 4834 1236 1494 1030 1220 376 320 506 476 1112 1140 1168 1556 832 342 958 1842 836 1094 1856 1352 1126 1270 1100 1044 1136 916 960 260 13356 12750 534 430 4098 6384 1360 1402 754 788 3934 3528 4886 4596 1056 1494 2200 1416 4022 3664 1908 1750 2480 2382 1388 1710 2806 3436 1106 1344 1274 1450 656 938 1070 1676 1632 2802 1970 2354 2106 1990 2282 2172 1482 2426 1614 1506 634 960 2928 3096 Glycyl-L-leucine 922 676 1786 1126 1352 1910 2082 2364 0 3364 0 2000 2342 2040 1740 1796 1856 2454 1552 1202 2378 1560 1938 1772 1954 2068 1466 1164 1290 1178 9678 7476 2064 2308 750 680 1208 1036 0 0 1420 1296 370 444 192 444 328 484 624 446 516 726 638 548 358 414 522 490 422 686 1342 1214 2238 1714 3044 2784 5658 4934 1444 1254 660 612 2366 2788 7654 6398 1122 1360 586 512 2188 2446 4828 4718 7010 7736 0 3402 806 996 1542 1606 0 1312 836 828 274 0 512 464 624 524 490 422 734 584 844 726 668 544 450 548 614 620 836 472 3506 4182 2546 2096 Glycylproline 16592 22232 10100 12264 9974 9100 0 30302 39882 45862 15624 13102 32612 25708 26622 28256 15296 15910 15862 18760 27038 29168 17424 15454 7590 7522 29444 31368 18564 21246 36630 38386 45028 44732 10490 11830 20878 24224 36258 32384 29214 27078 18882 16616 6854 6518 22538 19734 17594 19378 28328 30414 23124 24176 22284 22410 19400 0 14612 16146 10638 11356 13404 14092 48282 50424 34088 32644 23518 22128 21304 24262 34420 37060 15816 16980 20940 20758 10824 9014 40108 39612 55598 56716 70764 68166 83192 88928 18652 16744 23482 19710 13876 12514 21658 22874 12654 11172 15232 16144 12230 11266 14268 15224 19730 16960 15342 14300 16080 16988 16036 14900 14446 14338 16512 3108 82484 82108 39506 39756 Guaiacol 2896 2458 2084 2212 2502 2692 4328 3848 1874 2078 2032 1836 2776 3184 5294 4628 2768 2954 3306 4050 2884 3020 2198 2298 2184 1822 2560 2516 2994 3458 3628 2956 2774 3064 2300 2454 2548 2932 2348 2230 1886 2202 3708 2878 2652 2226 3080 2940 2098 2114 4608 4310 2934 3134 4750 4246 2270 2366 2724 2684 2270 2356 3348 2908 3236 3206 2904 3170 2668 3346 2338 2528 2616 2528 3352 3300 4156 3778 3872 3410 2262 2464 3094 3282 2470 2030 3964 3302 4226 3674 3516 3370 1630 2254 2552 3118 2918 2462 2566 2316 3158 3432 4686 3170 1936 2544 2834 2928 2990 3368 2918 3106 3154 3578 3212 3068 2504 2048 1928 2068 Guanine 0 11644 0 0 0 0 0 15828 2960 3532 28730 33082 0 0 0 0 0 6028 0 0 0 2568 7914 6244 0 7142 0 0 0 23852 4912 5434 0 15610 1890 2624 15338 23418 2682 2396 9686 9984 2920 2032 1198 0 4020 0 3260 3076 0 2834 4654 0 0 0 2688 0 0 0 4838 4400 6164 6932 964 946 7928 9840 22088 19668 0 3458 0 0 8558 9962 16656 12620 27264 26594 15468 14782 4776 4460 4056 0 15998 17794 29656 0 13990 13620 20126 0 4550 0 3342 3604 4026 0 5864 6574 5298 7324 6168 6544 5972 7400 4056 5236 0 4206 0 0 6978 7492 1594 0 17534 19192 Guanosine 484 648 1078 1448 548 496 4140 3878 0 0 1476 0 2206 2704 2772 3070 0 0 508 612 0 0 230 0 608 612 0 0 2626 2590 1268 860 2048 2098 0 0 1512 1760 0 0 700 462 0 0 1378 1500 402 462 0 242 496 556 906 1304 4480 3004 0 0 2172 2686 1354 1592 2296 2288 0 0 2526 2162 4726 5264 1040 954 2068 2518 706 670 2114 2298 2560 2092 1402 1696 572 578 776 580 3582 2738 4098 0 2574 2160 7884 7386 0 0 252 0 288 0 206 0 0 244 332 558 510 648 382 0 0 0 834 862 0 262 0 0 2568 2816 Homocysteine 1904 1792 3072 2580 1660 1844 2664 2488 3894 4298 1768 1510 2378 2128 2968 3102 2420 1746 6868 6588 2228 2270 1708 1918 224 436 19108 21110 1978 1754 2532 2598 2272 1774 700 938 1214 1236 1772 1726 2198 2206 1226 1394 534 672 892 1344 1420 1502 1260 1340 1280 1238 1222 1184 1518 1664 1442 1460 2406 3064 2454 2390 1416 1318 3196 3494 2610 2838 1772 1586 4262 3964 4600 3876 960 850 1994 1992 3160 3520 3402 3632 4118 4180 3920 3650 3826 3428 3058 2424 1454 1510 2860 3372 1526 1886 2308 2096 1910 2310 2184 2026 1874 2140 2206 2584 1926 2172 2532 2362 2628 2332 2254 2246 1148 868 2356 2122 Hydroxykynurenine 836 842 794 770 2146 2300 3320 2262 224 286 556 402 1040 802 3722 4578 3454 3502 3382 3464 1922 2090 908 698 714 488 1060 922 3514 2658 1954 0 1438 1452 868 938 2604 2544 918 780 568 420 2046 2254 1176 988 2252 2128 540 516 2766 2792 2144 1358 0 3438 872 1170 2366 1906 872 904 0 2728 2888 3114 2314 2268 1240 1626 784 872 614 520 4020 3792 1240 1342 2206 2630 674 638 2208 2050 1478 1034 4130 3412 2230 2598 2402 2294 776 970 2784 2152 0 1152 874 518 3004 2626 3462 2728 360 494 1342 1202 3406 3296 1418 1182 2048 2966 1060 1184 894 932 658 538 Indole 0 432 584 564 476 508 996 1012 2064 2382 2002 2130 2272 1922 1382 1314 384 470 600 616 954 852 432 536 484 506 2424 2808 892 960 3864 3470 3092 3066 378 0 1266 1310 2546 3016 452 526 822 610 302 376 710 626 746 1038 870 880 902 866 446 792 794 698 340 400 818 520 1074 1018 3896 4474 1932 2242 2138 1934 1042 892 886 1134 1026 1298 1728 1940 946 920 920 902 1610 1648 2846 2736 902 844 2160 1816 1392 1266 4800 3976 1550 2120 1552 1518 2366 2194 1184 1256 1126 1058 1352 1222 1736 1756 1016 1146 1006 1060 1150 1110 796 698 11846 12398 1706 1366 Indoleacrylic acid 4988 6780 12330 10652 10718 9336 20154 20948 43800 40500 42768 40436 44800 45414 26500 29548 7084 7942 6826 6840 13742 12290 7980 7992 9818 10848 54826 63348 16562 16028 73426 79996 61846 64152 3460 4024 27680 28018 54544 51674 6972 8096 11394 13862 3694 3572 10876 11750 14404 15222 14924 14104 14290 14658 6982 8454 16860 16184 5430 6228 13294 12436 23132 22064 69318 68620 36616 37848 42300 40700 14116 14618 13302 13270 24770 21442 38526 38372 17602 17162 15886 15576 17052 16798 36906 38230 15260 15590 38656 41744 24970 24884 83346 76414 31230 32032 35952 36672 38148 43854 23102 20358 22178 24918 26780 24686 33674 36774 24006 23702 18754 22272 19804 21732 13254 13362 232988 229602 32224 32020 Isopropyl alcohol 2556 4524 3092 3212 2616 3576 2206 3472 4396 3590 4724 2680 5762 4628 5730 5382 4260 4680 4878 5812 7666 6932 7042 7740 6148 5648 5282 6150 5274 9342 9296 5796 8088 6826 10120 8750 8390 7142 6376 5924 7076 7632 7604 4598 5156 5018 4558 6196 4700 5864 4394 6486 4226 5364 4002 4164 4234 5364 5188 4054 6036 4910 6626 7570 5418 4398 5536 4726 7272 5406 4256 6124 4946 6088 6082 6204 5806 4696 6532 7138 9692 6900 7608 5318 8474 5236 7334 5530 6640 6114 5714 5854 8342 7214 7176 5578 6336 5232 6414 7092 9578 7372 6520 9784 7118 9022 10174 6788 6542 9530 5806 9090 7818 7180 7488 9308 9806 8720 6288 7856 Isovalerylcarnitine 2954 2280 15298 11740 5796 5292 2524 2566 2296 2468 4940 4364 10032 9628 1464 1348 3012 2454 10134 11422 2348 2452 2910 3356 932 664 6828 7028 14982 15604 0 0 5516 5108 2714 2746 10238 10584 8856 10190 3820 3954 9614 9002 4250 5202 9958 8252 10784 10678 7476 7362 12252 13292 7180 7276 15230 16232 7666 8318 2890 2340 2676 2866 1854 1978 3206 3044 3788 3226 1322 1026 9772 10226 13948 12166 1640 1536 2634 2170 10090 9588 5080 5510 1972 2454 52084 52104 4150 4396 12048 14114 10088 8038 3752 4850 7008 7200 10098 8114 6606 5812 4504 3708 4010 4192 5128 5046 4012 4202 5174 4046 5248 6198 3490 3228 2844 2804 11720 12490 L(-)-Nicotine pestanal 306 0 0 0 0 0 0 0 0 0 159038 159622 196 152 0 0 0 0 0 0 0 214 0 0 0 0 0 0 0 0 0 0 0 334 0 0 0 284 0 460 0 362 0 0 234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13678 23740 22554 0 0 128266 148206 17514 16468 5838 6220 110518 115440 162 0 30312 31156 6836 6964 0 105864 143904 143174 260 322588 76654 70092 142490 172242 28734 30266 154488 137606 284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246 0 1482 1208 25676 27430 L-Arginine 14134 16140 17964 20658 10794 8638 17478 23346 15248 15696 28368 23788 12956 11114 10780 11866 13764 11862 11124 10302 25884 27372 16306 13336 6532 8512 23626 22748 14170 12088 1516 1146 25510 23648 18738 19024 18758 16680 37630 35494 27228 26674 20438 19086 8700 8294 23614 25328 22446 24802 28682 27840 25320 25934 21972 27830 20776 20716 9196 3668 7716 8390 15796 14490 16970 19134 11510 13714 24354 21464 3890 4298 17406 31326 19022 16890 7896 10950 8372 9256 22278 22274 11844 13336 15140 12412 26952 0 10070 8826 8398 7982 4220 0 16102 18872 16288 14460 20252 17634 15664 14726 12838 11920 22920 22220 24128 23770 17484 19914 25022 21432 18074 17728 24586 31808 19898 21278 7366 8232 L-Carnitine 2800 4316 4614 4976 3638 3238 7064 8362 5378 5830 4682 4676 8034 8020 2288 2684 3442 3870 3680 2872 4162 3960 4456 4308 3830 3854 4220 6238 7344 6790 12336 12788 9160 9818 2230 2246 10110 10566 9592 10366 4190 3682 3184 3236 2060 2266 3632 3414 5904 5842 5688 5428 6620 5896 7354 6836 5424 5596 10262 9232 4528 4356 2356 1826 5824 5772 5718 6472 7474 6734 4394 4216 8518 9742 5382 4834 8372 8334 5042 4764 8968 9008 2992 2800 5372 5360 10052 9704 4610 4152 10026 8174 22538 21040 5274 5666 3842 5420 6164 6402 6194 5696 3376 3314 3056 2952 5880 6504 3764 4200 4332 4270 4898 4618 3736 3608 10664 10376 4246 4252 L-Glutamic acid 924 1056 1492 1468 912 854 1276 1386 1852 2160 1610 1688 1512 1612 664 546 812 844 744 738 1000 1382 1074 790 730 778 3082 2592 1672 1606 4268 5086 1972 1964 736 620 2706 2240 3460 3084 1012 1126 3014 3072 1022 954 2918 2220 2946 3086 3146 4242 2980 3026 2506 2512 3898 3334 1354 1892 760 652 964 796 2062 2526 3044 3848 1918 2430 754 770 1746 2020 1148 1460 2486 3280 1618 1628 2090 2378 6564 7336 7954 7380 4828 4738 0 1956 1760 1396 9600 9008 2994 3154 3076 2384 3440 2866 2272 2144 1372 1542 1846 2238 2266 1422 1470 1662 2358 2064 1866 1920 1464 1690 9098 9204 2202 2222 L-Glutamine 1230 1438 664 732 942 776 958 0 2470 1856 1006 1434 1434 1324 1126 458 530 546 914 678 354 0 280 792 610 0 1460 1598 766 798 1832 1296 3568 5246 1414 1860 1002 2768 4986 0 1536 0 1780 0 662 0 0 5704 1788 0 0 2030 4830 2704 4062 5018 1944 1754 2744 3444 866 454 1214 1344 3506 5146 2594 2384 2292 1830 1694 1742 2406 2586 2038 2958 1944 1956 904 1050 3084 2714 3166 0 6070 0 5282 5106 1674 1690 1204 950 1074 1064 2248 2142 1208 1464 1584 1570 1118 1034 902 1076 1650 1668 0 1828 1548 0 1514 1794 1626 1416 1436 1162 1492 2306 2482 1806 L-Histidine 1368 1324 1680 2018 1590 1372 1554 1242 1836 1866 2698 1518 2484 2650 2802 3602 1252 1244 980 1046 2542 2508 1502 1250 1082 2106 2176 2352 1400 1638 2432 1844 2932 2272 968 1150 2380 1856 3440 3318 1376 1338 1164 1246 576 592 1368 1116 1838 1926 0 1832 1534 1436 1292 1396 1268 1426 1174 982 804 706 812 940 6216 6086 1668 1976 2900 2410 1524 1728 0 3702 2366 2220 4410 4686 1758 1802 2936 2696 2560 2312 2776 2498 2272 2270 4450 4550 1138 1464 0 0 1704 1470 2656 2244 3132 0 0 2772 1164 1136 1302 1346 2206 2402 1622 1364 1652 1784 1620 1518 2160 2288 10660 11496 1584 1834 L-Lysine 4250 4318 5868 5488 3692 3648 3994 4356 4054 3778 3640 2998 3868 4552 1512 1776 1338 1522 1668 0 4204 5486 1366 740 2148 1850 5416 5768 4720 290 378 184 888 7794 268 3766 5078 5358 8208 7528 0 7084 4168 4812 2522 0 8398 9208 7976 8162 8780 10516 9674 8780 8412 6420 7002 6722 4580 3420 142 2328 4374 4746 2418 2532 3744 3894 5290 4460 4740 4836 4704 4648 6904 6852 2964 2986 2276 3010 1452 2506 3142 3422 0 4180 6018 6472 1894 1610 1340 1432 3274 3466 3102 3202 4002 4064 3396 2946 3582 3920 2346 2326 3310 3706 3900 4346 3790 3796 4748 4566 2936 3880 3304 2898 1190 3124 2298 1598 L-Norleucine 5130 4624 1826 1888 3344 3636 7452 6756 2254 3288 2298 2214 4506 4824 1108 1074 1710 1770 2042 2274 8704 9150 1336 1494 1498 1766 8274 7542 2602 2484 1500 1320 13742 13652 3174 3794 2954 2498 10224 9310 7726 7934 4400 4104 1130 1142 3988 4450 3390 2878 7020 6010 4748 4906 3840 3740 4474 4336 4606 4920 1210 910 1590 2150 3014 2652 4388 4736 1754 1946 3852 3792 9670 9728 5880 5996 2754 2936 1330 1752 11140 11892 5834 6796 4706 4908 12426 12438 3372 3464 818 1066 1650 1344 8726 9638 3112 2978 4018 4122 5038 4974 2096 2364 3486 3550 5170 4710 2980 3378 5742 5900 6230 5658 3140 3118 1290 1108 1468 1316 L-Proline 7464 10778 1388 1312 860 5082 0 14514 19658 17818 5722 4756 14644 11462 11212 12130 7634 7852 8876 9840 12410 14682 6866 7508 3226 2028 14372 16528 9088 7952 16644 17298 19822 21192 10056 12636 7548 8852 24400 16992 18466 19594 11250 11000 7372 6586 15128 14580 12270 11904 15252 19226 3620 2904 3488 3638 3050 3026 0 20302 12042 11512 12702 12120 20760 23708 14546 14034 0 11394 8600 8310 15574 16658 6460 7336 9810 10216 3066 3024 19220 20226 20944 20154 30628 28642 43406 42674 6894 6658 9166 8932 5996 5202 10520 10866 5760 5858 8288 7068 5728 5220 8600 7402 10612 10632 9362 8150 9590 10826 8694 8748 7430 6996 9922 6344 43566 43748 19896 20388 L-Sorbose 59380 55548 19168 22040 13180 13938 23282 23426 10824 10058 3624 3382 31966 30810 40762 41776 20350 21680 34120 34762 7048 6048 24048 23308 56342 53800 17622 16626 219150 203094 35742 28822 13338 13382 22010 24970 48206 46230 103258 99542 17440 18312 54700 54824 43296 43686 52600 57446 61268 55568 55540 53500 50738 49042 50358 57100 56686 52508 60360 60098 158538 171670 183882 153732 73324 69876 53848 48194 29304 27104 28490 31010 44018 47730 57386 59662 40736 38254 23150 25310 40878 39996 21028 22352 24554 33416 36686 31784 20546 20122 73616 79128 261180 262956 219492 227388 154716 155144 188628 188424 207348 195012 205880 207114 196928 186756 115932 75236 198776 206402 203260 198660 220318 230246 207270 208292 8832 9384 72376 73846 L-Tryptophan 1596 1548 2700 2900 2528 2498 4802 4834 7068 8822 7806 7206 12000 10474 6084 5778 2208 2664 2088 2058 4394 2990 2956 2076 2724 2844 11966 14702 4758 4200 19248 18250 14434 14202 2364 2584 6250 6234 11094 11504 2024 2184 3118 3238 972 1060 2570 2308 3366 3308 3382 3652 3686 3528 1720 2162 3788 3242 1524 1810 9786 10130 25626 22204 16698 15468 11258 10808 10552 9070 4042 3376 3938 3120 5026 5062 9340 8460 3656 4628 4464 4146 4164 3338 8544 7418 0 4720 9466 9876 6664 7920 24472 21210 6850 8208 7510 9838 10812 11374 4774 5476 4300 6366 6522 5742 8262 10612 5056 4848 5702 5012 6566 4576 3578 3546 51272 50926 10028 8868 L-Valine 28222 30956 33432 34174 17368 16910 29236 33846 43734 41336 21188 20274 26538 25732 39764 41512 13522 13332 23040 22176 32956 35834 16178 15406 9166 0 38436 38150 15110 11080 22172 22428 70934 74660 25064 22104 18254 18586 60536 58550 38240 37908 40898 40248 12760 13608 33620 31734 41632 45036 36934 41016 38382 39208 29370 31126 49008 50378 27750 27694 20674 19850 21542 21884 27206 27026 29618 32378 27836 25312 40298 39924 43266 48528 19362 19662 30102 29438 16374 17980 48428 43276 55646 54492 52146 47926 49112 48856 30136 30706 14494 13600 56748 54086 43770 48624 47980 46922 60888 57582 44488 49118 39816 39984 40148 40132 43846 38838 40402 41006 47916 46600 50698 49250 34560 38892 18956 17110 13178 13572 m-Aminobenzoic acid 2844 2540 1612 1866 2266 2066 10938 14772 3890 4610 5218 4368 8428 7846 1426 1368 760 902 1120 1030 2054 2178 1094 882 974 1242 3254 2900 1672 1342 1586 1442 3998 3630 1306 970 1422 1716 6172 6844 3900 4110 7702 8790 1918 1592 6286 5818 7836 7684 6582 6864 6974 6672 3184 3176 7926 8960 2706 2616 3350 2310 2324 2140 7868 8726 1986 1986 4224 3546 2350 2256 22184 35132 2204 2696 2902 3328 2562 2722 25896 21964 2546 2366 1942 1754 0 0 1052 1136 988 986 5734 5334 5000 5836 9052 8932 10098 10900 5026 4752 3564 3452 7488 7334 7840 6272 4336 4966 8026 7530 5672 5340 4400 4310 4768 4608 1386 0 m-Coumaric acid 1442 7510 1574 1948 2780 3078 908 0 0 0 2410 2878 49602 51736 62788 64016 38688 40936 31840 31162 63574 65650 41640 39772 14414 22946 59442 62690 59356 0 111666 77156 70650 83342 23482 19934 70542 71998 87346 65444 34412 34278 6486 22690 16732 23520 0 43024 45918 44542 4922 37766 1978 1600 0 1404 2460 1670 11794 18818 29078 1158 4950 0 1278 102138 1362 43004 15080 1468 1174 720 1660 1588 1010 1418 4548 0 1370 9458 144868 2370 14266 2454 153814 1492 0 1052 4010 24854 0 2578 1482 0 1756 1192 7488 3198 19844 1790 3868 7762 1862 1814 2034 2012 2278 14566 2962 1914 2126 2042 2064 1512 1996 7410 74288 2226 3004 1024 Mannose 6-phosphate 538 672 1322 1092 1472 1368 0 608 500 558 1736 1964 8394 8664 1314 1286 2848 2406 0 0 538 350 2902 2746 848 910 1086 1000 1522 1832 232 316 854 860 756 518 404 510 0 514 1152 1144 982 724 0 0 770 814 784 1034 1180 1020 922 912 634 500 1230 1256 0 0 536 416 552 630 306 146 822 818 7614 8040 0 0 1750 1422 386 434 1902 2336 6992 6898 1632 1716 0 148 566 600 834 0 2020 3072 1308 1040 6222 6208 1248 1168 1050 1066 1144 1088 972 658 978 820 1230 730 1242 1176 408 1104 1192 1262 942 858 1074 872 578 710 1294 1186 N-Acetyl-D-glucosamine 636 602 506 254 0 290 608 546 1316 1328 1474 1948 290 362 302 546 470 332 344 312 972 876 358 356 348 486 2170 2056 428 480 1280 1894 3992 0 692 544 992 942 6772 6954 956 1338 4652 4758 804 756 3254 2920 5700 6708 4210 4404 3638 3646 1126 1302 4680 4198 800 840 466 440 606 654 910 828 1384 1456 2128 1994 642 528 1502 1822 1024 1092 1376 1560 1118 1118 2214 1710 1248 1376 0 1432 4934 5628 1050 470 418 522 3484 3270 2776 2470 4128 3540 4978 4944 2050 1694 1320 1210 2874 3350 3170 2970 1762 1874 3082 3242 1844 1838 1722 1720 3642 3906 912 870 N-Acetyl-L-alanine 194 0 0 0 0 916 1058 964 1056 1506 1504 1186 1250 1262 1186 1410 1478 1526 1420 1882 1304 1730 1398 1652 1460 1706 1682 1472 1402 1600 1606 1468 1834 2066 1840 1530 2046 1718 1954 1728 1616 1928 2014 1960 1768 1874 1890 1644 1820 2060 1766 1978 1566 1246 1682 1480 1588 0 1754 1714 0 0 1828 1544 1820 1262 1668 1700 2032 1612 1400 1418 1310 1634 1876 1794 1722 1634 1538 1382 1538 1726 1814 1984 1844 1560 2050 1406 1452 1478 0 0 0 1364 1922 1594 1794 1818 1972 1564 1356 1630 1328 1446 1774 1548 1418 1700 1358 1428 1470 1370 1408 1278 1560 1464 1398 1228 1684 1352 N-Acetylneuraminic acid 4294 5000 1956 1946 1822 1742 7160 10184 14180 15122 12554 10882 1380 996 3654 3774 2434 2902 2866 2792 11038 11776 2774 2636 4214 2958 5638 6172 2046 1820 7976 8062 8342 7620 4500 5140 7972 8058 24162 23588 7052 7446 11998 13032 5582 4176 14190 13520 14240 14042 21286 17758 11462 12364 11330 10702 7884 7672 6386 6756 2356 2584 3542 3546 3168 3688 4590 4112 2908 3270 6612 7162 6332 8728 5776 6002 4634 4996 2662 2136 9114 7680 534 650 1982 1974 12940 12922 2968 2508 5176 4484 3220 3808 9714 9530 12666 13576 15202 15110 13028 12552 10854 10626 9226 9404 12024 10924 10950 11496 12750 13018 14730 13192 8886 10902 11870 11972 6758 6406 N-Acetylputrescine 1686 1828 1674 2826 1362 1434 2518 3314 2090 2078 1478 1818 1568 1378 1006 1136 926 792 1206 1136 2752 2360 1008 1274 718 0 2632 3056 1740 1250 9392 7966 2452 2276 1732 1578 1476 1386 6010 4940 2824 2744 4444 4816 1938 1796 4382 3840 3792 3730 4678 4740 5726 5522 4734 4328 5400 6176 3720 4714 1294 1102 1408 1278 2236 1906 2032 2526 2280 1870 3594 3326 2016 2498 1616 1400 3422 4000 1040 1430 2778 2618 1570 1610 4486 3244 7016 7000 2036 2440 1714 1490 828 1102 3066 3150 5574 4768 7054 6576 4168 3864 2980 2760 3074 3102 3818 3856 2816 3682 3838 3988 4172 4478 3338 4612 1388 1450 1882 2572 N-Methylhydantoin 2684 862 1320 154 2952 2800 0 2334 958 1068 818 818 876 948 878 1136 614 760 1162 1568 2492 3178 548 566 750 484 4502 4684 770 894 692 0 5962 5916 3366 2994 980 906 3042 2640 2558 2942 1254 1168 692 654 1458 2168 1678 1656 0 2130 2072 2292 2140 0 1852 0 1780 1858 684 916 1240 1104 3956 0 2864 1742 1642 1612 1556 2096 3234 3648 1054 974 3384 3666 858 1058 3216 3456 960 1010 3910 0 3100 0 1430 924 1498 0 752 684 1050 1116 826 1054 930 1028 854 1608 642 624 1032 614 0 624 882 694 858 1220 1030 906 518 796 1538 1662 0 1604 NADPH 1364 0 0 0 0 0 1308 1370 0 986 0 0 0 0 0 0 0 0 0 0 1880 1710 0 0 0 0 2256 2806 1094 646 0 0 1908 2680 0 376 2046 1616 5528 5414 0 0 1628 1982 0 0 1496 1974 2032 1944 2728 2732 2560 2742 1556 1076 1982 2184 1336 1460 0 0 0 0 1770 1272 2366 2388 1786 2050 0 0 1818 1746 0 0 1840 2038 686 960 1868 1846 1132 792 3012 2960 4782 4846 0 0 0 0 0 0 3160 2978 1306 1250 2088 1802 1846 1768 1556 1444 1746 2122 1246 636 1784 1948 2336 2180 2460 1838 1822 1400 0 0 0 0 Naproxen 1148 1104 902 976 1450 1190 1556 1354 1624 1536 1072 812 1356 1780 1566 1686 1310 1140 1528 0 2166 2090 1634 846 686 848 1996 2264 2420 552 1102 0 0 2058 226 198 2164 852 812 788 460 718 416 934 682 572 1154 926 1094 1028 1364 1400 982 0 1190 920 1310 1094 800 874 970 1372 1440 964 1406 1286 1444 1348 992 964 824 1102 1256 1328 1652 1846 1902 1810 200 434 1336 1594 1222 794 934 1766 890 1358 966 0 1358 1950 1520 1544 2026 1738 1024 1042 1502 1320 908 1142 1390 958 990 926 952 1172 1412 644 1538 1540 1270 664 704 606 4568 7050 1290 1008 Niacinamide 3014 4092 3254 3032 2082 2230 5528 6188 3100 2534 5872 6974 1372 1144 3544 2908 2258 1574 3006 0 0 840 3158 2374 1154 1334 920 1228 1408 172 740 846 364 0 0 0 3144 2594 872 616 336 916 522 806 1688 0 492 2034 3592 2792 1270 1340 1268 1074 1878 2254 2428 1724 3706 2784 290 2194 1486 1430 942 252 1086 900 1844 2602 2620 2036 4592 4570 0 1222 11418 11176 3152 2920 568 3184 1254 1082 486 1800 0 1374 5986 6332 4874 3976 16312 15576 4820 5470 5036 4702 6214 5500 3348 4206 2326 2208 1780 1824 4268 4042 2292 0 3604 3732 3296 3652 1802 2026 106 1070 1764 2344 o-Cresol 1872 2132 2636 2198 2368 2258 2266 2796 2666 2490 2186 2284 2662 2206 2238 1948 2102 2836 2580 2542 3016 2640 2444 2900 2434 2236 2830 2630 2936 3350 2656 2540 2664 3756 2808 3502 3046 1270 1222 1124 1102 1022 956 1184 916 1128 1162 1492 1218 1136 1306 1276 1360 1222 1166 1100 1108 1016 1470 1332 1026 1314 1394 1302 998 1004 842 1354 1050 1104 1110 1170 1156 1050 1274 1300 1194 1320 1046 1272 826 1112 944 1466 1374 1220 1310 1182 988 1134 1482 1014 1058 924 898 1304 1366 1016 1044 1646 1260 1190 1058 1206 1094 1310 1070 1128 1182 1496 924 1260 1004 1074 0 0 980 0 1106 918 o-Tyrosine 1886 5638 3218 3046 3072 3090 1550 2826 1558 1580 1712 2596 35858 38414 49762 44466 26896 31202 25870 22068 46066 47752 30492 28742 12684 18672 43158 46222 44126 41326 94234 72776 55466 56328 18650 18606 48952 52960 60760 49754 24074 23554 6162 18608 13616 19470 22896 29010 34754 32562 3714 28474 2262 2888 3500 1630 1942 1890 9486 15326 20148 2436 3776 2182 1156 78114 1496 2450 3320 2074 1164 1322 1996 1926 1550 1890 1298 1098 5724 8366 99064 2532 12558 2536 118930 1494 1022 1474 2914 20212 0 0 1560 0 1852 1754 7020 3066 16336 2200 3838 6968 2132 2466 2892 1932 3122 10816 3060 2596 1556 2668 2682 2194 2326 6086 69618 2442 0 1492 Oenanthic ether 1434 1770 1264 1552 2230 1842 2746 2214 1838 2946 1882 1822 2294 2970 2644 2754 2448 2466 2404 2104 2844 2182 2560 1946 2110 1628 1762 2606 2846 1944 1824 2128 1636 2170 2314 2264 1610 1846 2906 2556 1778 2186 2124 1592 2250 1934 1640 2168 2118 2556 2232 2368 1616 2064 2184 2210 1796 1502 2642 2440 2032 2942 1936 1738 2034 1648 1978 2604 1594 2126 1978 2160 2782 2434 1960 1814 1686 1958 1792 1584 1892 2142 2464 2726 1612 1914 2488 2286 2506 2684 2028 1342 1434 1534 2116 1488 1950 1750 2118 2178 2262 2098 2216 1766 2354 1732 2812 1954 2422 2174 2734 2164 2284 2354 1898 3218 2278 2608 2084 2310 Pantothenic acid 606 676 1464 1836 648 716 824 0 1676 2310 1202 840 1388 1528 530 0 1176 964 0 594 0 712 1238 944 0 176 1592 1490 3168 2550 8114 7916 862 886 394 0 2854 2464 0 0 816 842 806 830 916 954 994 1018 944 456 846 1116 1220 880 1188 1300 866 588 1810 1754 600 632 776 0 1226 916 1224 1066 1000 0 0 558 1058 1588 652 726 1780 1322 692 0 1220 1674 0 2664 1502 0 3200 2712 942 876 2120 2826 8010 8532 1500 1622 746 722 982 618 996 786 752 920 772 762 760 708 688 934 616 844 808 1110 650 678 1270 1392 3110 2756 PC(16:0/16:0) 0 0 1416 886 0 766 0 0 0 0 0 1024 0 0 0 0 1120 976 2066 2294 1566 1716 1398 906 0 0 2134 3014 1558 1104 0 0 0 0 1228 1560 236 0 2018 1574 1760 1854 1082 1076 1448 1164 1154 1604 984 1474 1388 1232 1592 1390 2012 2222 876 0 2292 2510 2138 1692 1718 1748 0 0 0 0 1730 1432 0 0 1292 926 0 0 0 0 0 862 1320 1338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654 0 1108 996 1502 1722 1020 1378 1658 2172 1166 1286 0 878 1642 1540 0 0 0 0 Perillic acid 298 612 340 1216 554 602 396 186 1376 806 878 0 316 890 314 896 360 380 160 950 898 720 1008 1038 722 1134 1124 940 820 846 348 1372 908 866 906 742 816 940 708 220 898 642 992 920 908 1266 838 548 906 982 1236 1442 766 850 1016 1178 858 780 1178 1416 1048 1330 866 1026 998 936 1338 356 1366 1324 1114 1162 952 538 1134 1472 1442 2066 1068 1142 1222 1112 1560 1566 1148 1286 1132 1418 1280 1770 1412 1146 1298 1528 1772 1524 2076 1532 930 924 1598 1350 1336 1042 1310 1414 1348 1054 1572 1506 1008 1192 1194 1082 1436 1188 1682 1744 1372 1178 Perillyl alcohol 2448 2342 3380 2490 1908 1828 5344 4622 3262 3128 5242 5138 9408 8722 2664 2346 1882 1908 3742 3904 2722 2362 2366 2978 2922 2820 2830 2894 2646 2150 2136 2096 2854 2682 3036 3160 2944 3064 2860 2758 5764 4960 3322 3766 3046 3126 3142 3618 5536 4830 3602 3614 2680 2872 3162 3118 4454 4904 2630 2480 3662 4018 2520 2980 3674 3352 3982 3758 3908 3276 3034 2672 5964 6582 2452 2554 2558 2468 2252 2626 3056 2776 3580 4508 1890 2192 2562 3432 3538 4798 1730 1544 4106 4580 3426 4288 4668 4756 3576 4006 2272 2936 3036 2860 5854 5218 3108 3048 2064 2150 3222 3804 4582 3906 3110 3202 3964 3788 3768 3060 Phenol 224 744 236 496 838 110 0 316 0 0 0 336 6428 9430 5772 6254 5570 6814 4976 4200 15720 11904 6768 6560 0 2736 10612 8978 11954 9410 4252 5300 14968 16890 5496 5086 12192 11604 17538 18676 8882 7530 1600 3934 2536 918 0 6892 9902 9828 886 8306 0 642 584 270 828 450 2776 4712 4422 526 1074 312 0 13710 0 5922 3130 602 0 0 0 694 256 396 278 0 988 1646 26726 904 2688 536 27574 404 860 666 404 3516 266 98 0 0 552 228 1466 698 4360 576 764 1928 968 682 450 664 798 3044 0 228 476 722 1006 372 586 1608 7190 192 226 112 Phenylacetaldehyde 184 330 360 408 280 322 220 294 222 312 900 934 398 302 0 276 238 216 476 336 198 324 308 248 1430 968 956 692 296 340 342 454 160 280 340 338 214 502 190 324 464 252 326 356 782 872 1542 2032 1456 1286 2542 2484 1854 1318 500 590 654 648 1506 1598 1772 1586 2250 2082 332 258 308 290 898 910 294 440 198 166 1464 2024 368 390 404 514 956 752 970 1484 208 290 128 0 562 282 328 292 284 546 2352 2536 2202 1894 2390 2118 4674 4574 294 192 282 316 538 578 1322 1798 1866 1192 316 266 362 216 1180 1410 1778 1898 Phenylacetic acid 6668 8286 8580 8378 8594 8900 7928 9126 8928 9344 8430 10694 8258 8614 8974 9382 9256 9454 10152 8618 9300 8146 9910 9370 10022 9454 8774 10684 9374 9622 7316 8326 9106 10640 8934 9558 8832 4638 4230 3082 3626 3106 3552 3978 3910 3806 4192 4304 3432 3438 3030 3722 3520 3974 3570 3504 3592 4128 3394 4208 3666 3648 3794 3414 3794 3532 3978 4004 3206 3702 3318 4044 4000 3878 3748 3236 3674 3828 3246 3906 2756 2582 2676 3858 3500 3434 4774 3012 3806 3636 2660 2974 3128 3922 4232 3484 4250 3586 3250 3362 4088 3996 3626 3032 3750 4226 3724 3326 3608 3338 4984 3984 4310 2790 3792 2974 4606 3870 0 3548 Phosphoric acid 17804 19570 11702 12880 15192 14952 8140 8816 15538 15958 15400 15402 9082 8668 9090 8900 16258 15678 11542 13666 12578 12158 16576 15936 8642 9040 16194 15768 7164 7276 6930 7788 6578 6648 10822 12922 10760 10880 9770 9608 14452 14542 12612 12746 7340 6500 10560 11588 11470 11966 13610 12184 9534 9016 8052 9200 11816 13326 5684 5478 9396 8720 12656 10304 12796 14314 3972 4382 9650 10496 8906 8978 13310 14560 13720 13358 12764 13054 11556 10934 16554 15284 818 770 2884 2512 4936 5342 12810 12890 11492 9974 5968 6300 14786 15640 14978 14496 12976 12458 13402 13228 14612 14942 17700 16498 14632 13540 15412 14888 17768 16260 13700 13718 16802 17916 8434 8880 14664 14346 Phthalic acid 0 198 0 0 0 0 280 374 1976 2366 254 0 0 0 0 0 0 0 2526 2208 526 666 0 0 0 0 1010 1192 168 0 0 0 510 644 0 208 194 200 3246 2832 258 306 4134 3348 576 570 1364 1478 1904 1908 1828 1742 2790 3066 736 904 7818 7786 830 1000 320 376 662 368 176 0 968 494 1186 936 198 104 234 440 456 478 1030 1174 756 694 340 192 310 252 288 414 2374 2346 1606 0 252 0 388 378 1240 1000 9550 8858 10054 9622 11606 11776 7342 8970 5324 5646 7894 8368 5754 5382 5908 5664 7050 8748 6132 7218 0 246 356 452 Picolinic acid 1178 922 5044 4492 888 968 7032 2798 6194 4642 3194 2378 5558 10056 2606 2754 2894 2834 3860 1626 3936 5024 3056 1802 3166 2590 35044 30784 13122 5584 15214 15704 8884 9416 870 774 10918 6802 1758 1710 4080 1488 2454 3526 1980 1294 5930 7208 4488 5378 9140 6580 9984 10772 8196 8366 4744 5004 5438 5100 1416 1556 2162 2152 7678 4870 11784 6396 8192 12164 546 452 12540 11484 7050 5110 19278 26002 2364 3530 12560 11554 6902 9976 13902 16292 10810 21010 1268 2006 8184 11088 10456 11732 3930 3970 1070 920 1152 1114 1434 1338 960 1120 1824 2008 3592 2400 1618 1364 2436 2190 1796 1710 1444 362 6910 7046 4662 8742 Pipecolic acid 1902 2008 424 1308 1524 1270 2936 3684 4470 4292 3610 2886 6900 6194 3624 4412 1850 1514 2644 2670 2698 2658 1508 1444 1400 1246 2048 2244 1632 2620 5008 4556 5726 2454 1786 1578 2306 2702 10310 9506 3748 3250 3106 4068 2566 3272 5536 5696 3670 3432 3860 7160 310 5326 6386 7536 2392 2912 9130 8172 3262 3262 3942 4236 1754 2352 2630 2516 6698 6438 1786 2064 4382 5026 2988 3292 1970 2142 1714 1184 5026 5000 4512 4172 5052 2970 3594 3146 1622 1530 2108 2306 23656 21412 2536 3914 1416 1198 2858 1592 1224 1668 2380 3200 3460 3268 3998 2218 4048 3458 4756 4528 3594 2658 2844 2530 1484 1648 2174 2694 Pyridine 552 1976 29298 33394 600 824 41706 55480 170 788 23204 32416 7998 15396 11404 12176 2104 3520 1958 2192 2720 2178 1414 1974 3768 6378 200330 235908 23684 36628 8774 11124 139756 210250 73434 565610 16486 15880 78376 86154 5508 8446 3352 3506 38594 39906 54310 45370 1414 2558 860 1112 1478 1182 3264 1622 86314 129112 14768 17536 9164 9830 2744 3132 8054 9026 4350 3532 13890 16378 21940 23308 2720 3212 105162 91464 19734 22058 130874 99704 2184 2060 2102 2406 37530 32966 3760 3714 6606 5412 73710 68560 3884 4024 3790 4996 2290 1834 6794 4968 1760 1814 2672 2650 5228 6258 44970 53400 272042 278358 27122 25346 40666 20604 45432 62900 3352 2588 3346 2754 Pyridoxal 652 778 746 884 286 294 636 660 990 1020 1882 1726 456 480 430 606 288 276 446 504 910 858 234 368 506 500 2060 2092 534 458 876 892 1618 1816 596 608 1182 1030 3458 3178 1424 1406 4640 4546 1154 966 3006 3064 4324 4666 3986 3202 3480 4398 1478 1452 4636 4508 1560 1272 492 560 998 618 664 814 844 876 2518 1886 432 440 1566 2042 876 852 1264 1538 1090 1106 2742 2514 980 1134 774 706 2858 2792 502 624 352 356 2490 2650 2750 3476 4852 4704 5784 5542 2422 2300 2058 1788 3432 4404 3572 3366 2428 2546 4320 4234 3068 2694 1870 2202 1896 2334 1058 730 Pyridoxamine 4532 3998 694 832 1714 1934 3416 2748 3192 3354 2776 0 0 1304 1102 1072 2142 0 4846 4964 894 1184 0 2128 1566 1286 7716 7576 996 1420 2610 2774 7660 7902 2328 0 592 610 0 2048 7760 6846 1304 0 628 920 1528 1440 0 0 1308 1490 1616 1690 1564 1486 1630 0 1272 1002 714 764 714 750 6304 5094 4420 3322 4382 5652 2372 4768 6358 6718 7712 6240 3610 4164 0 1564 0 5676 1880 1848 6430 8026 20214 18286 1436 1212 3086 3094 814 838 1088 1216 1036 0 1388 1342 952 1262 788 824 1058 1032 1048 1244 790 828 1206 992 916 968 1020 1068 6458 6900 6176 5248 Pyroglutamic acid 3492 3730 2506 2900 2646 3006 5326 5472 3196 3306 2002 2328 2730 3318 5184 5356 2116 1406 2074 3218 0 0 1622 2268 3154 0 8584 9256 1806 2378 2926 3526 7782 0 4142 4528 6234 6948 4144 0 4788 3912 3204 3410 1958 1510 0 3616 3186 4006 5468 4220 4642 4526 4378 4568 4492 4080 4128 4390 2360 2496 3524 3168 13222 9468 8258 6500 5536 4734 6564 7374 10844 9824 2672 2828 10398 12340 3752 3416 8522 10524 7442 8192 9350 13960 27618 30864 4180 4296 4878 4524 4978 4414 2398 2560 2668 2198 2798 3198 3234 2976 2172 1880 2608 2778 3160 3340 2658 2470 3114 3464 2700 2682 2284 3100 10198 15152 6752 7520 Sphinganine 1714 2366 1782 2092 2832 2214 1190 1090 2380 1994 8178 6902 2572 2132 1498 1736 1940 1746 2262 2034 2474 3532 3680 4274 17504 18582 5718 7072 2912 1516 1098 1540 1654 1730 2362 1728 1034 1456 1586 1418 1712 1564 1788 2466 3342 3992 2116 2190 5718 6056 7568 7550 9516 7552 1366 1252 2114 1712 4496 4738 1848 1638 6544 6960 1458 2040 1226 946 4812 5136 1290 898 1742 2134 7360 6246 1566 1660 3170 4054 4034 3620 1884 2302 1262 1012 1458 1384 890 988 984 778 1238 1102 2180 1846 4066 3930 3478 2952 5454 7234 2844 1782 2000 1676 1878 2068 7670 7686 6698 6262 1572 1414 2516 2954 21420 21806 718 662 Succinylacetone 5634 5300 7208 6272 6244 4914 8836 8484 6110 5970 6646 6374 4452 3824 11904 10252 5878 5758 9164 8578 2624 2664 3946 3228 1462 1370 4636 5248 3074 3572 7846 9508 1914 2704 4750 4500 3952 4042 2456 2430 3834 4442 3092 2754 3344 3896 2168 2490 3044 2518 3088 2804 2836 2838 2326 1924 2958 2854 1512 1442 3492 3776 4102 3270 3982 3622 1966 1900 2586 3592 3818 3922 2084 2800 5240 5952 3282 3256 4804 4324 3502 3468 1914 1898 1866 1496 3650 2660 6082 6270 2120 1524 1176 1182 2642 2328 2478 2666 2112 2166 2424 0 2670 2930 2502 2190 2436 2160 2316 2568 2168 2412 0 1844 0 0 1880 0 0 0 Tartaric acid 1164 1324 1800 1324 1316 1272 856 1110 914 1006 1114 1108 1218 1066 782 1010 1418 1420 1564 0 0 0 1532 0 1268 1114 1346 1080 1624 0 0 0 0 204 0 0 466 824 1346 0 288 0 1216 1148 996 0 416 1030 1060 1426 978 1306 1072 920 556 654 1146 902 826 890 0 1500 1134 1280 1698 0 970 1560 1256 1198 542 466 1078 1128 1038 1180 1774 1354 1970 1430 0 1086 868 912 0 518 322 254 1198 1348 1572 1478 1180 856 1766 990 1260 1402 1324 1182 1370 1318 1192 1294 884 1196 1238 1174 1218 1106 1218 1126 1116 1230 1248 1292 932 330 1574 1632 Threonic acid 2080 2284 6986 6132 1538 1784 19636 19584 6570 6012 8922 8296 14276 13646 5530 5618 908 830 3054 2842 1100 1050 706 1010 1926 2642 2000 2272 12368 10328 6596 7832 11318 12750 398 358 11946 14180 542 456 3008 2496 1372 1586 7380 8036 2706 3906 1752 1720 3532 3940 5616 6622 18170 17850 1064 1142 18062 17864 6170 6452 9924 9014 1292 2350 12006 12702 23364 25780 1554 1542 12336 12300 4544 4616 16314 17356 8462 8182 8160 9934 4020 3804 9232 11356 17778 17106 16690 18602 9668 10926 54716 55562 1486 1760 1366 0 2362 2010 1594 1016 1532 1232 1986 2012 2340 2014 1884 1862 1278 1260 3712 3318 1544 1576 8376 9244 14876 15236 Thymine 854 1426 612 808 1082 1046 1160 1174 3854 4424 1054 1194 1134 1570 1022 1062 416 634 1334 838 956 1306 500 492 0 526 1190 826 934 1224 5588 5144 1078 1286 688 712 1278 984 1258 874 878 710 1028 994 500 0 778 712 1122 1158 1050 572 940 958 762 1004 1134 1010 720 868 800 914 982 838 956 1526 1150 1006 1082 838 1034 1084 1408 1404 1590 1598 1096 1088 622 672 1300 1490 1506 1686 1114 1444 1336 1234 1098 1620 1594 1508 2746 2720 976 1216 1084 1086 1168 1056 1130 1020 1054 952 778 908 1088 774 852 894 902 1234 1114 1246 816 0 8394 8168 1408 1290 Tiglic acid 21178 24416 28150 28258 12462 11902 22224 25870 33394 38766 12958 12326 15648 14892 33334 34142 8552 8200 15658 16262 26078 26150 10578 9704 5300 3206 29758 27900 8936 7826 14498 13828 63264 60752 16450 17398 12278 11828 58168 47426 30084 29182 29242 27440 9076 8724 22666 24058 31042 32528 28130 27454 29782 30560 22452 23724 36600 39942 21156 21482 13984 13084 14170 14042 18640 23798 16054 20112 15526 16740 33464 31742 32970 37632 12988 13122 21222 21642 9880 11052 34014 33064 20552 21686 33098 29072 42322 0 22844 24190 8606 7962 21250 21618 29242 33772 32982 33442 47508 39380 33054 31170 29176 29438 28280 25080 28650 31764 26938 29882 39420 32616 38950 40964 25994 29340 11752 12456 7650 8066 Traumatic acid 1748 2058 2568 2086 2392 2312 4080 4116 3198 2558 1274 1418 3834 4442 4764 4702 3196 4984 3218 2582 4206 3374 2386 3178 456 796 0 1766 3094 3064 4024 4756 3226 3204 3360 3016 3828 3796 2680 2578 4428 3930 3068 3730 4972 6306 3440 2850 700 946 870 1002 622 724 3002 3016 2740 2542 1230 1248 1810 1676 1346 1510 3950 3670 2114 2368 1026 1316 2762 2826 2476 2764 1380 1858 3034 3270 2866 0 0 0 610 870 0 0 0 0 216 0 0 0 834 706 1240 1112 0 186 806 1020 562 120 0 0 0 0 0 0 1120 0 226 1134 0 0 186 0 976 1142 0 440 Trehalose 2120 2104 4310 6064 7166 7176 2680 2780 738 626 4506 4450 96598 91712 10152 10520 21716 21290 2612 2776 3304 3664 27468 26072 4948 6212 5622 5024 39464 36020 1218 1196 10228 10526 4454 4574 1794 1802 616 666 10956 11444 2798 2566 1068 1010 2122 2172 2754 3186 2420 2730 3604 4242 3774 4666 3520 3566 2462 2634 2966 3644 3338 3498 466 720 3012 3494 85874 83044 1058 1100 12548 17836 842 732 13398 11480 63658 64042 10068 8920 276 330 3872 3608 9158 8896 28982 31108 7534 7336 0 0 3448 3388 3150 2824 3688 3612 4608 4110 2626 2670 2246 2266 3922 3092 2716 2464 3134 2830 3520 3524 3526 4810 1106 1056 4768 5204 Trimethylamine 7208 5754 7822 8078 5980 4798 12876 15220 13008 15666 15530 13448 21196 24048 5752 4470 5316 4728 4882 6256 8426 9760 4426 4080 4458 4194 9438 10402 19466 17702 12524 12172 20796 23614 1682 2410 10008 11008 7216 6504 10276 9768 2696 2952 1116 1212 1728 2578 2872 2782 2724 2822 3158 3566 2444 2994 4040 4270 3628 3338 6500 5578 15674 15810 6752 7364 9882 11402 15932 15530 4460 4648 25234 31074 14994 15252 15350 15208 5806 5634 25534 26976 5926 5778 7564 6802 7752 8066 8494 7510 14542 14006 49010 42654 8346 12134 3082 3444 4910 4760 2978 3486 4254 3206 4138 4172 6524 6908 3448 3828 4880 4506 7262 5750 4934 4094 22322 23924 17696 16170 Tryptamine 1586 1728 2438 2124 1780 1698 2746 2848 2572 3114 2064 2906 3278 3202 3200 4394 1694 2080 2156 2472 2808 3156 2740 3146 2200 2258 3490 2848 2478 2946 2734 2964 2232 2886 2206 2474 1912 1990 2306 2256 1594 2278 1730 2564 2140 2102 1106 2572 716 1246 596 464 2522 1524 2436 3614 2010 2212 2868 2370 2074 2766 2420 2304 1868 1830 1678 1922 706 1706 1836 1224 632 1406 716 814 824 850 386 440 0 454 408 644 422 454 436 740 418 648 714 606 862 200 592 674 0 98 750 468 988 934 834 1094 0 0 1220 0 862 1088 1054 1244 0 100 124 0 1236 0 0 0 Uracil 0 0 0 0 0 0 0 0 370 542 0 290 7282 9796 1646 1860 1026 1098 1366 1080 1100 1374 948 908 1178 1396 2616 3406 10480 9630 1734 1584 5228 3732 804 946 4432 4110 0 0 2368 2306 768 1084 1208 1164 1718 2084 1772 1582 0 1108 0 0 198 0 0 0 3056 5238 2624 284 4214 266 0 800 160 5268 10292 332 0 0 0 0 0 0 1182 182 2080 5180 2644 188 2900 0 1460 0 0 0 1198 3344 0 0 2238 0 0 0 836 0 1620 0 806 908 0 0 0 0 0 2526 562 0 0 0 418 0 270 1366 542 722 1432 1270 Urea 16260 0 21134 21898 18890 16404 9130 11166 9654 13470 15302 16298 23126 22194 9520 11764 17278 15810 17422 18268 17364 16760 0 22906 9026 10068 27902 26196 22522 28162 754 802 13430 14656 14446 15892 17608 20972 15114 18312 28496 26254 15502 15528 9514 8410 17898 14672 19354 16602 13896 14462 15500 13710 16990 16664 16770 17916 20872 17356 16596 17068 16584 17512 7294 7472 11526 14790 21786 21200 11556 10214 41342 44752 16068 17874 1112 1098 15900 0 41712 41760 28384 29354 0 0 40908 44986 21628 19666 30540 24618 73210 64800 15834 17306 15588 16088 18096 0 20628 16920 19504 17814 19680 32544 23266 0 19854 0 20806 21162 20848 22012 22768 23308 13674 16036 17012 16182 Ureidopropionic acid 686 798 1588 1738 2058 2198 1596 1784 662 882 482 406 1844 1656 722 682 1686 1564 922 1234 2328 1850 1256 1342 2088 2152 982 1282 2982 3404 402 630 1348 1416 3226 3890 1912 1604 3312 2874 2064 2680 2140 2502 3306 2924 3760 3546 3622 3810 2538 2466 3312 3462 4488 3972 2884 3284 5604 5762 1712 1764 1700 1612 780 698 1246 1512 2508 2198 1770 1486 1964 1926 666 896 552 642 1854 1892 2108 2382 2438 2158 1464 1388 982 988 1772 1156 390 700 3258 2956 2980 3104 3638 4376 4376 3264 3342 2936 4126 4460 3846 3634 4244 3656 3838 4180 4476 4374 4230 4514 4396 3492 430 922 682 332 Uric acid 296602 330280 314712 314612 357594 352920 243576 299728 251074 258800 272062 291936 304638 289788 217986 202642 333732 363918 389496 0 0 0 366016 0 289708 232788 396914 349778 418542 0 0 0 0 0 0 0 0 210804 324092 0 0 0 305168 305916 174146 0 0 293880 314700 315690 220514 272432 204908 207486 202292 181436 236040 210994 235124 256054 0 393520 340390 355626 285702 0 228484 300630 336748 266164 130442 129346 271142 268364 274380 306462 366014 343098 408958 410804 0 304706 219268 216752 0 99462 51772 47260 355586 346240 399008 400774 212448 185010 305798 292870 303062 293390 332010 282520 334232 348900 337414 332696 291228 297114 282672 342542 312938 289504 280870 271722 306202 290090 314904 345960 142302 107184 394928 398116 Uridine 3978 4690 5890 5512 7222 7288 12602 12718 7768 8888 7578 7438 12218 12760 16812 15774 11852 11512 14272 14640 13988 13282 11960 9268 8128 8416 9910 9072 11874 12202 14518 14284 12084 13940 11460 9604 9370 11044 10668 10638 11470 10674 12606 16362 11064 10704 15670 12986 10648 11178 25612 24428 14068 14166 23982 22862 13424 13292 12610 15428 10782 9374 14156 11868 16708 15230 17602 17334 16128 15314 11220 12140 13378 14376 18258 20210 15750 13468 16650 15618 10390 12894 19818 20010 11000 10582 22510 20594 23302 22490 13272 15736 16178 17824 15446 16226 19334 21402 13718 14148 16574 15216 20364 23154 10856 11702 15306 13824 18164 19056 14120 14180 15600 17596 16162 15992 15308 12964 14422 13010 Uridine 5'-monophosphate 612 416 14872 14700 764 692 2930 1970 916 910 1926 1932 714 612 0 0 820 868 880 1014 1428 1348 828 888 258 356 1220 1242 5226 4060 920 1198 0 0 0 0 3870 4196 0 0 1410 1800 0 0 354 172 0 0 0 0 0 0 0 0 498 634 0 0 0 450 270 632 1006 930 0 0 2152 2304 840 714 0 0 2328 2624 2026 1562 3098 2732 400 478 3030 3292 562 162 4722 4816 1760 2124 2826 0 2050 1602 726 742 1362 1034 0 288 340 308 538 692 284 0 622 398 402 510 358 448 386 528 520 464 374 574 0 0 1924 2096 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z meas. Molecular Formula 1,3-Dimethyluracil 3.71 123.05524 C6H8N2O2 2,2-Dimethylsuccinic acid 15.05 147.06527 C6H10O4 2-Pyrrolidinone 7.05 86.06049 C4H7NO 3-Cresotinic acid 11.18 153.0548 C8H8O3 3-Hexenedioic acid 3.89 145.04962 C6H8O4 3-Hydroxymethylglutaric acid 2.66 163.06035 C6H10O5 5-Methoxytryptophol 10.87 192.10218 C11H13NO2 5-Methylcytidine 7.04 258.1021 C10H15N3O5 6-Methyladenine 3.68 150.07755 C6H7N5 Acetic acid 4.5 61.02869 C2H4O2 Acrylamide 7.94 72.04478 C3H5NO Adenine 3.88 136.0618 C5H5N5 Alpha-hydroxyhippuric acid 3.88 196.06097 C9H9NO4 Anserine 13.83 241.12038 C10H16N4O3 Aspartame 8.83 295.1294 C14H18N2O5 Asymmetric dimethylarginine 2.77 203.1506 C8H18N4O2 Benzaldehyde 10.56 107.04911 C7H6O Benzocaine 7.76 166.08648 C9H11NO2 Benzoic acid 7.04 123.04408 C7H6O2 Biocytin 4.46 373.18342 C16H28N4O4S Caffeine 9.29 195.08786 C8H10N4O2 Carnosine 7.05 227.10405 C9H14N4O3 Chlorpheniramine 7 275.12653 C16H19ClN2 Cinnamaldehyde 13.04 133.0649 C9H8O Cinnamic acid 7.76 149.05989 C9H8O2 Citric acid 4.6 215.01666 C6H8O7 Creatine 2.63 132.07673 C4H9N3O2 Creatinine 2.52 114.06611 C4H7N3O Cysteamine 4.47 78.03421 C2H7NS Cytidine 3.88 244.09317 C9H13N3O5 Cytosine 3.88 112.05037 C4H5N3O D-Alanine 2.64 90.05516 C3H7NO2 D-Arabitol 7.29 153.06582 C5H12O5 D-Glucurono-6,3-lactone 4.06 177.03398 C6H8O6 Deoxyguanosine 7.04 268.10591 C10H13N5O4 DL-2-aminooctanoic acid 3.59 160.13352 C8H17NO2 Gallic acid 3.1 171.02354 C7H6O5 Glucosamine 6-phosphate 2.64 260.05348 C6H14NO8P Glycine 3.88 76.0397 C2H5NO2 Glycyl-L-leucine 7.23 189.1238 C8H16N2O3 Glycylproline 3.71 173.0923 C7H12N2O3 Guaiacol 11.18 125.05972 C7H8O2 Guanine 3.88 152.05683 C5H5N5O Guanosine 7.15 284.0995 C10H13N5O5 Homocysteine 7.24 136.03934 C4H9NO2S Hydroxykynurenine 17.09 225.09145 C10H12N2O4 Indole 8.46 118.06495 C8H7N Indoleacrylic acid 8.47 188.07091 C11H9NO2 Isopropyl alcohol 0.31 61.06508 C3H8O Isovalerylcarnitine 8.86 246.17051 C12H23NO4 L(-)-Nicotine pestanal 4.47 163.12318 C10H14N2 L-Arginine 2.21 175.11919 C6H14N4O2 L-Carnitine 2.42 162.11273 C7H15NO3 L-Glutamic acid 2.39 148.06065 C5H9NO4 L-Glutamine 3.88 147.07678 C5H10N2O3 L-Histidine 2.21 156.07699 C6H9N3O2 L-Lysine 4.41 147.11308 C6H14N2O2 L-Norleucine 9.58 132.10196 C6H13NO2 L-Proline 3.73 116.0705 C5H9NO2 L-Sorbose 8.03 181.07221 C6H12O6 L-Tryptophan 8.47 205.09757 C11H12N2O2 L-Valine 2.98 118.08616 C5H11NO2 m-Aminobenzoic acid 2.66 138.05492 C7H7NO2 m-Coumaric acid 7.03 165.05477 C9H8O3 Mannose 6-phosphate 2.55 261.03767 C6H13O9P N-Acetyl-D-glucosamine 2.72 222.09762 C8H15NO6 N-Acetyl-L-alanine 19.69 132.06565 C5H9NO3 N-Acetylneuraminic acid 2.65 332.0955 C11H19NO9 N-Acetylputrescine 3.04 131.11797 C6H14N2O N-Methylhydantoin 3.85 115.05017 C4H6N2O2 NADPH 8.03 746.0991 C21H30N7O17P3 Naproxen 4.46 231.09804 C14H14O3 Niacinamide 4.48 123.05535 C6H6N2O o-Cresol 13.44 109.06471 C7H8O o-Tyrosine 7.04 182.0814 C9H11NO3 Oenanthic ether 16.55 159.13832 C9H18O2 Pantothenic acid 8.01 220.11859 C9H17NO5 PC(16:0/16:0) 7.58 734.5789 C40H80NO8P Perillic acid 11.62 167.10677 C10H14O2 Perillyl alcohol 16.44 153.12766 C10H16O Phenol 7.03 95.04945 C6H6O Phenylacetaldehyde 10.23 121.06469 C8H8O Phenylacetic acid 13.47 137.05979 C8H8O2 Phosphoric acid 2.42 98.98415 H3O4P Phthalic acid 3.87 167.03406 C8H6O4 Picolinic acid 4.43 124.03925 C6H5NO2 Pipecolic acid 3.8 130.08627 C6H11NO2 Pyridine 2.78 80.04983 C5H5N Pyridoxal 2.68 168.0658 C8H9NO3 Pyridoxamine 7.03 169.09742 C8H12N2O2 Pyroglutamic acid 7.04 130.04987 C5H7NO3 Sphinganine 13.37 302.30581 C18H39NO2 Succinylacetone 12.13 159.0654 C7H10O4 Tartaric acid 4.5 151.02524 C4H6O6 Threonic acid 7.18 137.04573 C4H8O5 Thymine 7.27 127.05024 C5H6N2O2 Tiglic acid 2.98 101.05963 C5H8O2 Traumatic acid 11.8 229.14149 C12H20O4 Trehalose 2.62 381.07964 C12H22O11 Trimethylamine 2.23 60.08106 C3H9N Tryptamine 12.31 161.09925 C10H12N2 Uracil 7.02 113.03471 C4H4N2O2 Urea 2.36 61.03991 CH4N2O Ureidopropionic acid 8.69 133.06082 C4H8N2O3 Uric acid 4.49 169.03563 C5H4N4O3 Uridine 15.87 245.07878 C9H12N2O6 Uridine 5'-monophosphate 3.88 325.04343 C9H13N2O9P METABOLITES_END #END