#METABOLOMICS WORKBENCH andreabonicelli_20220906_133253 DATATRACK_ID:3449 STUDY_ID:ST002283 ANALYSIS_ID:AN003729 PROJECT_ID:PR001463 VERSION 1 CREATED_ON September 21, 2022, 12:19 pm #PROJECT PR:PROJECT_TITLE ForensOMICS PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY Analysis of bone biomolecules for post mortem and age at death estimation in PR:PROJECT_SUMMARY forensic contexts PR:INSTITUTE University of Central Lancashire PR:LAST_NAME Bonicelli PR:FIRST_NAME Andrea PR:ADDRESS Fylde Rd, Preston, Lancashire, PR1 2HE, United Kingdom PR:EMAIL abonicelli@uclan.ac.uk PR:PHONE 07383974949 PR:PROJECT_COMMENTS raw data ID DataTrackID3449 PR:CONTRIBUTORS Andrea Bonicelli #STUDY ST:STUDY_TITLE The “ForensOMICS” approach to forensic post-mortem interval estimation: ST:STUDY_TITLE combining metabolomics, lipidomics and proteomics for the analysis human ST:STUDY_TITLE skeletal remains ST:STUDY_SUMMARY The combined use of multiple omics methods to answer complex system biology ST:STUDY_SUMMARY questions is growing in biological and medical sciences, as the importance of ST:STUDY_SUMMARY studying interrelated biological processes in their entirety is increasingly ST:STUDY_SUMMARY recognized. We applied a combination of metabolomics, lipidomics and proteomics ST:STUDY_SUMMARY to human bone to investigate the potential of this multi-omics approach to ST:STUDY_SUMMARY estimate the time elapsed since death (i.e., the post-mortem interval, PMI). ST:STUDY_SUMMARY This “ForensOMICS” approach has the potential to improve accuracy and ST:STUDY_SUMMARY precision of PMI estimation of skeletonized human remains, thereby helping ST:STUDY_SUMMARY forensic investigators to establish the timeline of events surrounding death. ST:STUDY_SUMMARY Anterior midshaft tibial bone was collected from four female body donors in a ST:STUDY_SUMMARY fresh stage of decomposition before placement of the bodies to decompose ST:STUDY_SUMMARY outdoors at the human taphonomy facility managed by the Forensic Anthropological ST:STUDY_SUMMARY Center at Texas State (FACTS). Bone samples were again collected at selected ST:STUDY_SUMMARY PMIs (219, 790, 834 and 872 days). Liquid chromatography mass spectrometry ST:STUDY_SUMMARY (LC-MS) was used to obtain untargeted metabolomic, lipidomic and proteomic ST:STUDY_SUMMARY profiles from the pre- and post-placement bone samples. Multivariate analysis ST:STUDY_SUMMARY was used to investigate the three omics blocks by means of Data Integration ST:STUDY_SUMMARY Analysis for Biomarker discovery using Latent variable approaches for Omics ST:STUDY_SUMMARY studies (DIABLO), to identify the reduced number of markers that could ST:STUDY_SUMMARY effectively describe post-mortem changes and classify the individuals based on ST:STUDY_SUMMARY their PMI. The resulting model showed that pre-placement bone metabolome, ST:STUDY_SUMMARY lipidome and proteome profiles were clearly distinguishable from post-placement ST:STUDY_SUMMARY profiles. Metabolites associated with the pre-placement samples, suggested an ST:STUDY_SUMMARY extinction of the energetic metabolism and a switch towards another source of ST:STUDY_SUMMARY fuelling (e.g., structural proteins). We were able to identify certain ST:STUDY_SUMMARY biomolecules from the three groups that show excellent potential for estimation ST:STUDY_SUMMARY of the PMI, predominantly the biomolecules from the metabolomics block. Our ST:STUDY_SUMMARY findings suggest that, by targeting a combination of compounds with different ST:STUDY_SUMMARY post-mortem stability, in future studies we could be able to estimate both short ST:STUDY_SUMMARY PMIs, by using metabolites and lipids, and longer PMIs, by including more stable ST:STUDY_SUMMARY proteins. ST:INSTITUTE University of Central Lancashire ST:LAST_NAME Bonicelli ST:FIRST_NAME Andrea ST:ADDRESS Fylde Rd, Preston PR1 2HE ST:EMAIL abonicelli@uclan.ac.uk ST:PHONE 07383974949 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 4 ST:NUM_FEMALES 4 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 61-91 SU:GENDER Female #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 D1_Fresh D1_TF_A_Hilic_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_B_Hilic_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_C_Hilic_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_D_Hilic_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_E_Hilic_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_A_Hilic_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_B_Hilic_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_C_Hilic_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_D_Hilic_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_E_Hilic_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_A_Hilic_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_B_Hilic_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_C_Hilic_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_D_Hilic_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_E_Hilic_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_A_Hilic_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_B_Hilic_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_C_Hilic_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_D_Hilic_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_E_Hilic_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_A_Hilic_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_B_Hilic_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_C_Hilic_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_D_Hilic_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_E_Hilic_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_A_Hilic_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_B_Hilic_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_C_Hilic_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_D_Hilic_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_E_Hilic_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_A_Hilic_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_B_Hilic_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_C_Hilic_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_D_Hilic_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_E_Hilic_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_A_Hilic_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_A_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_B_Hilic_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_B_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_C_Hilic_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_C_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_D_Hilic_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_D_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_E_Hilic_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_E_Hilic_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_A_Hilic_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_B_Hilic_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_C_Hilic_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_D_Hilic_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_E_Hilic_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_A_Hilic_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_B_Hilic_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_C_Hilic_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_D_Hilic_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_E_Hilic_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_A_Hilic_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_B_Hilic_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_C_Hilic_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_D_Hilic_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_E_Hilic_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_A_Hilic_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_B_Hilic_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_C_Hilic_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_D_Hilic_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_E_Hilic_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_A_Hilic_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_B_Hilic_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_C_Hilic_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_D_Hilic_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_E_Hilic_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_A_Hilic_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_B_Hilic_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_C_Hilic_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_D_Hilic_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_E_Hilic_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_A_Hilic_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_B_Hilic_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_C_Hilic_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_D_Hilic_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_E_Hilic_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_A_Hilic_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_A_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_B_Hilic_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_B_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_C_Hilic_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_C_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_D_Hilic_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_D_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_E_Hilic_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_E_Hilic_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_A_Lip_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_B_Lip_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_C_Lip_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_D_Lip_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_E_Lip_Pos Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_A_Lip_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_B_Lip_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_C_Lip_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_D_Lip_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_E_Lip_Pos Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_A_Lip_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_B_Lip_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_C_Lip_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_D_Lip_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_E_Lip_Pos Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_A_Lip_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_B_Lip_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_C_Lip_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_D_Lip_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_E_Lip_Pos Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_A_Lip_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_B_Lip_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_C_Lip_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_D_Lip_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_E_Lip_Pos Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_A_Lip_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_B_Lip_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_C_Lip_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_D_Lip_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_E_Lip_Pos Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_A_Lip_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_B_Lip_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_C_Lip_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_D_Lip_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_E_Lip_Pos Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_A_Lip_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_A_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_B_Lip_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_B_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_C_Lip_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_C_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_D_Lip_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_D_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_E_Lip_Pos Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_E_Lip_Pos.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_A_Lip_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_B_Lip_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_C_Lip_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_D_Lip_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Fresh D1_TF_E_Lip_Neg Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D1_TF_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_A_Lip_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_B_Lip_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_C_Lip_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_D_Lip_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D1_Decomposed D1_TS_E_Lip_Neg Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D1_TS_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_A_Lip_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_B_Lip_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_C_Lip_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_D_Lip_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Fresh D2_TF_E_Lip_Neg Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D2_TF_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_A_Lip_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_B_Lip_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_C_Lip_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_D_Lip_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D2_Decomposed D2_TS_E_Lip_Neg Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D2_TS_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_A_Lip_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_B_Lip_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_C_Lip_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_D_Lip_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Fresh D3_TF_E_Lip_Neg Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D3_TF_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_A_Lip_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_B_Lip_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_C_Lip_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_D_Lip_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D3_Decomposed D3_TS_E_Lip_Neg Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised RAW_FILE_NAME=D3_TS_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_A_Lip_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_B_Lip_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_C_Lip_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_D_Lip_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Fresh D4_TF_E_Lip_Neg Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh RAW_FILE_NAME=D4_TF_E_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_A_Lip_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_A_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_B_Lip_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_B_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_C_Lip_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_C_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_D_Lip_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_D_Lip_Neg.mzML SUBJECT_SAMPLE_FACTORS D4_Decomposed D4_TS_E_Lip_Neg Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised RAW_FILE_NAME=D4_TS_E_Lip_Neg.mzML #COLLECTION CO:COLLECTION_SUMMARY Bone samples (ca. 1 cm3) of the anterior midshaft tibia (left) were collected CO:COLLECTION_SUMMARY prior to placement of the body outdoors, and again upon retrieval of the CO:COLLECTION_SUMMARY completely skeletonized remains (right). Each body was in “fresh” stage of CO:COLLECTION_SUMMARY decomposition when pre-placement samples were taken, and in CO:COLLECTION_SUMMARY “skeletonization” stage when post-placement samples were collected, based on CO:COLLECTION_SUMMARY scoring of the gross morphological changes37. The duration of each placement and CO:COLLECTION_SUMMARY the deposition context are reported in Table 1. The soft tissue was incised with CO:COLLECTION_SUMMARY a disposable scalpel, and a 12 V Dremel cordless lithium-ion drill with a CO:COLLECTION_SUMMARY diamond wheel drill bit was used at max. 5000 revolutions to collect ~1 cm3 of CO:COLLECTION_SUMMARY bone. Sampling instruments were cleaned with bleach and deionised water between CO:COLLECTION_SUMMARY each individual sample collection. A total of eight samples were collected in CO:COLLECTION_SUMMARY Ziploc bags, transferred immediately to a -80 °C freezer, and subsequently CO:COLLECTION_SUMMARY shipped overnight on dry ice to the Forensic Science Unit at Northumbria CO:COLLECTION_SUMMARY University, U.K. The samples were then transferred to a lockable freezer at -20 CO:COLLECTION_SUMMARY °C as per UK Human Tissue Act regulations (licence number 12495). The bone CO:COLLECTION_SUMMARY samples were defrosted, and fine powder was obtained with a Dremel drill CO:COLLECTION_SUMMARY equipped with diamond-tipped drill bits operated at speed 5000 rpms, to avoid CO:COLLECTION_SUMMARY heat damage caused by the friction with the bone. The collected powder was CO:COLLECTION_SUMMARY homogenised and stored in 2 mL protein LoBind tubes (Eppendorf UK Limited, CO:COLLECTION_SUMMARY Stevenage, UK) at -80 °C until extraction and testing. The powder sample was CO:COLLECTION_SUMMARY later divided into 25 mg aliquots. The research and bone sample analyses were CO:COLLECTION_SUMMARY reviewed and approved by the Ethics committee at Northumbria University (ref. CO:COLLECTION_SUMMARY 11623). CO:SAMPLE_TYPE Bone CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY Anterior midshaft tibial bone was collected from four female body donors in a TR:TREATMENT_SUMMARY fresh stage of decomposition before placement of the bodies to decompose TR:TREATMENT_SUMMARY outdoors at the human taphonomy facility managed by the Forensic Anthropological TR:TREATMENT_SUMMARY Center at Texas State (FACTS). Bone samples were again collected at selected TR:TREATMENT_SUMMARY PMIs (219, 790, 834 and 872 days) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Chloroform (Chl), AnalaR NORMAPUR® ACS was purchased from VWR Chemicals SP:SAMPLEPREP_SUMMARY (Lutterworth, UK). Water Optima™ LC/MS Grade, Methanol (MeOH) Optima™ LC/MS SP:SAMPLEPREP_SUMMARY Grade, Pierce™ Acetonitrile (ACN), LC-MS Grade and Isopropanol (IPA), SP:SAMPLEPREP_SUMMARY Optima™LC/MS Grade were purchased from Thermo Scientific (Hemel Hempstead, SP:SAMPLEPREP_SUMMARY United Kingdom). In total two replicates for each of the six specimens were SP:SAMPLEPREP_SUMMARY extracted according to a modified Folch et al. [17] as follow: 25 mg of bone SP:SAMPLEPREP_SUMMARY powder was placed in tube A and 750μL of 2:1 (v/v) Chl:MeOH were added, SP:SAMPLEPREP_SUMMARY vortexed for 30s and sonicated in ice for additional 20 min. 300μL of LC-MS SP:SAMPLEPREP_SUMMARY grade water was added to induce phase separation and sonicate for another 15 SP:SAMPLEPREP_SUMMARY mins. The sample were then centrifuged at 10°C for 5 mins at 2000 RPM. The SP:SAMPLEPREP_SUMMARY respective upper and lower fractions were collected and transferred to fresh SP:SAMPLEPREP_SUMMARY Eppendorf tubes and the samples were re-extracted with a second time using SP:SAMPLEPREP_SUMMARY 750μL of 2:1 (v/v) Chl:MeOH. The two respective fractions were combined and SP:SAMPLEPREP_SUMMARY concentrated. The organic lipid fraction was preconcentrated using a vacuum SP:SAMPLEPREP_SUMMARY concentrator at 55oC for 2.5 hours or until all organic solvents has been SP:SAMPLEPREP_SUMMARY removed. The aqueous metabolite fractions were flash frozen in liquid nitrogen SP:SAMPLEPREP_SUMMARY and preconcentrated using a lyophilizer cold trap -65oC over night to remove all SP:SAMPLEPREP_SUMMARY water content. The respective dry fractions were then stored at -80 until SP:SAMPLEPREP_SUMMARY analysis. The metabolite fraction was resuspended in 100μL in 95:5 ACN/water SP:SAMPLEPREP_SUMMARY (v/v) and sonicated for 15 mins and centrifuged for 15 min at 15K RPM at 4oC and SP:SAMPLEPREP_SUMMARY supernatant was then transferred to 1.5mL autosampler vials with 200μL SP:SAMPLEPREP_SUMMARY microinsert and caped. 20μL of each sample were collected and pooled to create SP:SAMPLEPREP_SUMMARY the pooled QC. The lipid extracts were resuspended in 100μL of 1:1:2 (v/v) SP:SAMPLEPREP_SUMMARY water:ACN:IPA and sonicated for sonicated for 15 min and centrifuged for 15 min SP:SAMPLEPREP_SUMMARY at 15K RPM at 10oC and supernatant was then transferred to 1.5mL autosampler SP:SAMPLEPREP_SUMMARY vials with 200μL microinsert and caped. 20μL of each sample were collected and SP:SAMPLEPREP_SUMMARY pooled to create the pooled QC. The sample set was then submitted for analysis SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Chloroform methanol biphasic extraction SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Hilic ESI- CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:FLOW_GRADIENT 95% B at T0 hold for 1.5 min, linear decrease to 50% B at 11 min, hold for 4 CH:FLOW_GRADIENT mins CH:FLOW_RATE 200 μL/min CH:COLUMN_TEMPERATURE 45°C CH:METHODS_FILENAME AB_Human_Bone_Chromatography.pdf CH:SOLVENT_A LC/MS grade water + 10 mM ammonium formate +0.1% formic CH:SOLVENT_B LC/MS grade ACN + 10 mM ammonium formate + 0.1% formic CH:INJECTION_TEMPERATURE 300°C CH:SAMPLE_INJECTION 5μL CH:PRECONDITIONING 4.5 mins B #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Obitrap ID-X Tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometry (MS) data were acquired using the AcquieX acquisition workflow MS:MS_COMMENTS (data dependent analysis). The MS operating parameters were as follows: MS1 mass MS:MS_COMMENTS resolution 60K, for MS2 30K, stepped energy (HCD) 20, 25, 50, scan range MS:MS_COMMENTS 100-1000, RF len (%) 35, AGC gain, intensity threshold 2e4, 25% custom injection MS:MS_COMMENTS mode with an injection time of 54 ms. An extraction blank was used to create a MS:MS_COMMENTS background exclusion list and a pooled QC was used to create the inclusion list. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area integration MS_METABOLITE_DATA_START Samples D1_TF_A_Hilic_Neg D1_TF_B_Hilic_Neg D1_TF_C_Hilic_Neg D1_TF_D_Hilic_Neg D1_TF_E_Hilic_Neg D2_TF_A_Hilic_Neg D2_TF_B_Hilic_Neg D2_TF_C_Hilic_Neg D2_TF_D_Hilic_Neg D2_TF_E_Hilic_Neg D3_TF_A_Hilic_Neg D3_TF_B_Hilic_Neg D3_TF_C_Hilic_Neg D3_TF_D_Hilic_Neg D3_TF_E_Hilic_Neg D4_TF_A_Hilic_Neg D4_TF_B_Hilic_Neg D4_TF_C_Hilic_Neg D4_TF_D_Hilic_Neg D4_TF_E_Hilic_Neg D1_TS_A_Hilic_Neg D1_TS_B_Hilic_Neg D1_TS_C_Hilic_Neg D1_TS_D_Hilic_Neg D1_TS_E_Hilic_Neg D2_TS_A_Hilic_Neg D2_TS_B_Hilic_Neg D2_TS_C_Hilic_Neg D2_TS_D_Hilic_Neg D2_TS_E_Hilic_Neg D3_TS_A_Hilic_Neg D3_TS_B_Hilic_Neg D3_TS_C_Hilic_Neg D3_TS_D_Hilic_Neg D3_TS_E_Hilic_Neg D4_TS_A_Hilic_Neg D4_TS_B_Hilic_Neg D4_TS_C_Hilic_Neg D4_TS_D_Hilic_Neg D4_TS_E_Hilic_Neg Factors Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:91 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:67 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:61 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:77 | PMI:2-10 | Deposition:Pre deposition | State:Fresh Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised Age:91 | PMI:219 | Deposition:Open pit | State:Skeletonised Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised Age:67 | PMI:790 | Deposition:Burial | State:Skeletonised Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised Age:61 | PMI:834 | Deposition:Burial | State:Skeletonised Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised Age:77 | PMI:872 | Deposition:Open pit | State:Skeletonised alpha-Lactose 580337.5141 15374.92565 10500.81756 6196.866683 30543.42358 5487.559727 9589.571563 28140.8723 57405.48975 11021.25073 11128.37238 34186.78106 63483.86185 56635.74475 10462.82913 25255.03905 34487.51636 36794.99875 744463.6619 977979.6478 2021759.011 3077947.185 1749224.938 3283671.001 3457027.051 94548.43357 322780.9853 64855.5169 127522.4494 86345.03343 388404.2911 431841.8935 646716.6642 283436.4541 204538.8956 91891.98297 77276.1033 105811.8399 178402.843 414214.2767 alpha-Eleostearic acid 3320.231654 3060.210193 4125.553024 1800.40939 2556.535887 7231.383307 15703.06854 63623.07625 96004.80286 21083.5092 4881.179903 3866.293795 1618.583079 4364.251068 802.7810775 10647.70732 892.4924221 1877.740038 3348.604295 3252.245549 698.9562979 797.7122415 805.3679833 561.4084298 1059.591141 1024.60728 371.5552743 314.5742755 559.2399104 780.9985712 226.8276782 371.9379466 631.2566489 387.874125 313.7627958 239851.7092 96871.74617 419984.8168 138245.2911 106602.2647 Xanthine 30408.06364 21652.11673 15705.80667 15750.81545 337.4221087 85346.83838 146545.8054 156150.8725 543259.3584 107689.8124 96602.69292 86633.2858 82831.60639 79315.42075 81324.85621 106842.571 86730.82989 109618.4532 121273.4643 125303.7149 8472.228308 22602.76418 407.4713984 16796.34327 3453.106809 8985.285051 24206.10655 7188.405836 10094.6071 6845.410923 10966.21136 15126.49741 15242.55398 10937.99134 5073.154673 136838.7593 128392.1895 174641.119 257697.2571 95110.38576 Urocanic acid 140661.9658 88475.04142 81648.94452 80679.08655 107765.1021 54581.03835 86857.07571 88006.09182 135848.9871 90206.8482 365877.118 419440.239 298780.6949 246509.4813 265478.3467 397652.817 164457.6959 386681.658 447792.2562 415174.6502 51074.45765 119296.1738 6382.78706 109559.7927 85875.37463 49648.98735 86447.79252 49605.46685 93868.77627 54474.7298 201433.7989 286843.7578 387348.9988 176714.1004 100477.9864 120042.7382 98446.6854 136942.5752 113945.6983 72843.36191 Uric acid 2010.184098 5347.881109 3765.355502 1851.367077 127.5501642 2261.807176 3192.999094 10545.84418 141114.8512 4137.981549 4147.407257 4560.957793 7486.096635 6696.110169 2818.28037 3424.958703 2374.800378 4164.889169 3708.085871 4667.907629 141.6943764 138.3181994 1354.339242 136.8494347 2043.41896 136.9402626 2865.043673 126.4947973 744.3482931 130.6022007 138.4360247 136.257155 135.1056399 139.4987937 121.7206813 6567.598588 4398.099449 3160.540229 17606.00471 2921.83257 Uracil 97995.31898 64420.14751 88168.49848 71207.70973 62106.52516 170716.8575 375444.4531 294583.4974 415119.4697 276005.1437 143178.8096 121283.0417 124296.2053 147145.9026 100352.1981 232175.3097 146978.9496 234833.9407 275212.2727 246207.2529 3464.705045 5776.639118 825.7960085 5538.791263 1017.382185 40678.48226 26761.02305 30368.81224 26353.77878 28873.63544 17632.87002 24076.13279 23418.959 24072.9705 11719.73537 21208.65399 15439.96103 29757.33626 24763.47635 18120.09071 trans-Petroselinic acid 44304.97087 26475.85157 44284.92647 8488.355334 23910.50903 116227.9988 373991.8457 728491.8746 1128984.078 423801.7982 72287.34857 79747.9486 79392.5713 92740.98926 8028.070017 62129.71077 26635.04093 67528.75802 67154.146 76726.64675 764.4309203 2077.082558 7724.457904 2267.130464 10927.68668 43243.7975 17049.31063 6363.356606 18387.1763 15591.3926 2833.055015 4350.132544 7687.462442 6095.789238 803.3874276 3942803.146 195196.2628 2506866.382 1907609.477 1345109.004 trans-10-Heptadecenoic acid 4130.232012 3050.196424 3195.762554 2417.502287 2257.530366 3661.509016 11603.91003 10962.35109 45744.51235 7285.913559 2177.357657 7217.629195 5425.546412 11677.61851 767.0243679 12740.84968 6214.633178 8093.240009 14333.01001 8461.098223 609.6956048 1200.814188 906.7257627 1233.543665 1545.367606 3687.07552 1509.692677 806.6089204 2586.418122 1917.649164 712.407261 1675.528688 689.0808399 1084.606644 608.1877259 70014.93428 68586.12608 115798.0187 115359.3822 49709.93875 Tetranor-12R-HETE 7903.278566 5759.297152 13147.63126 6998.49162 4886.847224 3298.244639 10563.99835 12275.70772 12953.47537 7231.774867 16783.36131 14867.34396 20414.98089 19071.07822 13360.96744 42339.9497 25759.83549 33667.61994 37902.96381 40067.61278 1077.539161 1948.992158 275.2861142 1972.035323 352.5721781 4399.962199 1234.101631 2328.926306 2252.175275 2633.122601 1204.526328 2055.855121 960.4199948 1441.682921 889.5752038 306508.2783 191252.2066 403074.2335 189727.8268 164736.599 Tetradecanedioic acid 356.8444291 559.0928972 418.4632001 905.2454955 457.7524176 493.8033773 415.885979 689.7185547 1148.21859 329.0694753 2449.580843 2362.70023 2110.171841 2055.20343 701.626244 3518.948951 1956.490426 4310.028842 5287.689879 5466.394333 569.2837632 1325.409068 223.7070361 1691.199317 358.7321437 3532.849016 3908.472387 4556.873805 3150.199621 2877.621658 942.5828298 1551.482505 967.4718096 417.5184617 264.7220184 225954.0429 135002.9961 306244.3901 211260.2792 144228.3673 Taurine 87189.51697 118678.3652 178606.697 107781.6782 90665.22111 10579.73207 27089.93151 19580.32266 52113.29016 25291.6542 53837.17176 58338.90072 46778.06346 54138.53805 46824.50706 56058.45769 53665.14438 57547.50854 56073.0755 54699.86548 738.6214263 1687.991969 194.7661892 1731.140145 206.1874368 321.1637957 823.6640493 231.576138 346.6888459 317.5262775 965.0152945 1044.380139 1628.183682 876.6490634 631.7953116 27358.94931 23426.86963 38453.4137 48297.82962 19718.1021 Sucrose 752908.1653 9377.765132 4150.886479 1928.366306 31860.63577 2414.877556 5598.311265 30957.58952 53119.12603 8132.919364 4092.948816 15011.29835 75535.85244 67243.51543 4146.291304 10765.8682 23344.21696 18068.32038 965916.9478 1261652.55 2453136.565 3559022.836 2036527.09 3831645.463 4079305.387 113625.2857 372057.2674 72916.91948 137884.3785 95220.82031 453542.9739 500076.1861 751588.1504 313055.3448 228640.5699 103353.4652 81666.07306 111612.3116 201739.5452 540426.3704 Stearic acid 113322.4518 43451.07572 46984.15626 31477.25264 39350.54443 48314.41534 48492.13204 172114.1391 338159.1646 28343.5131 60356.06847 219020.2184 147023.7031 127814.302 104302.2294 212478.5718 20122.23255 255304.4064 168499.3431 201195.6008 17488.95138 22450.08764 25984.85929 23089.68029 43286.11073 98440.77452 46370.91899 43207.17231 163292.4428 69683.08357 6843.348559 38952.04819 29266.07931 32332.69741 11032.79902 78893.63905 50552.3055 327929.7926 404509.0863 149888.8533 Salicylic acid 33702.05138 22123.89028 32085.29596 17719.38965 14793.92951 24135.54206 33723.56444 86166.46267 131714.8789 31670.2361 43592.94557 34662.55024 50894.39577 36084.99356 41832.79983 91840.47636 42207.7897 89779.14326 292479.5599 271420.5912 42199.86815 83224.64105 5252.639657 80114.17383 9161.270208 1463400.932 1229129.191 1324937.507 1229638.565 1041401.699 24151.44273 37634.38463 57114.64135 48789.19075 25157.2293 56612.92295 32760.43462 53995.69544 60481.7542 30345.39565 Saccharin 67674.77641 87924.73627 64614.245 50233.11578 49897.24804 52233.33909 125088.3662 100052.8377 174625.7876 111082.1308 112328.1577 76018.6399 77902.78543 100657.3746 36081.79436 32976.3254 14201.0481 32668.68491 34806.57757 31515.82758 4374.950736 20032.97363 5616.470071 18518.7389 7180.73826 6676.387346 11164.35029 8578.335299 8337.475498 8617.063834 3135.540712 5783.709527 4525.827676 3442.961035 2102.912008 76552.09291 45783.7652 104953.6404 80492.23709 50512.45998 Phenylacetic acid 856.5691983 281.108482 739.9009533 425.6353663 372.7315569 11285.84835 37030.47853 24751.10601 44081.552 26582.85409 1439.436069 1558.149863 1003.258316 913.3187182 2249.728845 5044.871081 3661.526918 5344.850933 6902.293754 8296.943263 271.6591866 857.7016156 145.906975 543.7955001 153.9898833 1443.053868 864.4079518 1329.60224 1258.811229 1049.213852 715.4177989 1208.595659 937.1876465 727.9184569 703.1475875 87227.64714 52746.20279 121202.6745 105736.8151 77181.38591 Perfluorooctanoic acid (PFOA) 1326397.046 801451.6899 964080.9815 563093.5505 235023.9584 456159.5778 1571548.557 1393879.531 1563286.672 742452.3903 1198225.862 732728.3598 956356.8665 980904.474 483962.9644 1080107.739 590663.5182 1089131.544 1032199.396 859108.8754 671608.3396 327551.385 925998.9214 316260.2413 983792.409 627926.5737 840449.1774 1355150.094 1121308.591 590769.0965 861606.3185 1158430.038 662092.7587 1270609.084 719402.0878 1188248.953 789554.9402 980640.4235 842464.5622 1018927.163 Perfluorononanoic acid (PFNA) 185254.2452 121322.7842 125675.3769 81406.67749 116065.2932 76076.90794 234537.0822 215213.0341 222528.2415 72680.81014 142807.5298 130624.0215 129591.5898 145908.9705 71306.36322 155455.2608 100242.9995 153526.3354 151902.6059 123756.9339 114753.2856 43759.19547 130436.7215 40395.79703 148232.5721 94778.99756 122819.3101 210943.0287 161210.3849 87884.11761 111507.728 174436.1012 103766.722 162790.9311 96332.90364 177385.7769 113212.2772 162832.3953 124750.784 144364.9509 Perfluorohexanoic acid 452002.3238 253000.5235 250802.8709 186512.5137 221217.8369 91141.9748 413495.9056 285831.1078 349295.8952 252997.3843 372186.6129 173624.344 208635.3673 214145.5817 161334.5855 301167.4125 152570.3145 286209.214 264091.1984 221617.0467 129245.2837 100436.8738 341100.8882 96544.92192 362581.3668 189439.8007 197027.5537 324322.2378 269194.0698 159726.0088 206598.8997 261865.2141 190718.5811 352486.9044 233533.3198 249130.3025 201062.9999 294126.9226 228059.592 231796.9695 Perfluoroheptanoic acid 1295570.713 784329.0553 850763.9014 505120.3472 729985.4814 336516.2087 1445808.257 1085363.216 191796.7552 803912.1058 1230451.356 638109.9732 754865.8935 959627.9988 611348.8393 954976.1412 433830.2867 948059.1101 878985.6513 727272.82 497598.0747 291164.9669 951817.9277 279488.1794 999395.8899 570755.0274 695524.0827 1005221.529 919922.2899 515615.0807 712885.6458 920197.6436 626467.6549 1120294.571 698852.0627 985875.2261 663148.0304 907459.4888 745282.7034 875509.1157 Panthenol 27709.25209 19269.02475 27080.54769 29333.84511 100245.9586 7055.210683 22010.98798 14032.29524 23002.69302 15577.54976 50244.34936 134382.083 29619.55653 36377.8993 13577.46727 24984.98153 13974.09421 25801.19589 36028.59042 35076.39688 1148.115011 3360.015523 264.2947748 3170.024024 1050.991991 1079.427668 1961.990297 2739.553258 1849.817503 1763.375897 8562.111278 4880.54148 12017.54387 4703.912896 4260.832267 3101.609321 1712.122186 4382.716581 2449.572068 2260.883516 Palmitoleic acid 29445.78292 26431.37801 14103.00987 6431.906066 19590.45524 144453.4742 472160.7838 332034.7889 879301.3113 316965.0836 37471.16247 118486.2982 138986.6685 125651.3395 5166.761227 86378.25305 50159.04568 93316.59321 88058.0176 81238.0756 2315.522252 5773.706363 7599.225427 6432.82683 10503.36462 20562.60565 13639.74827 6461.548558 18785.35675 13608.63477 5100.543109 24490.15384 14959.55981 17576.0645 4672.359447 1467179.257 537566.9668 1999405.886 982201.8629 404816.5995 Palmitic acid 173703.8551 157920.4712 262075.1536 65335.12892 85134.5771 201172.9901 444244.5292 412741.2333 1101527.309 310317.5313 270736.6516 347517.1631 356922.5173 271898.5844 132771.555 364153.8138 206463.4455 323711.4893 295948.0029 276574.1437 35718.20009 26379.45192 48543.56266 27654.38984 77644.58986 336440.4502 134498.8759 112435.2316 322822.4344 215982.7872 111295.8319 201181.6576 187909.6463 368467.3908 65252.56654 2267152.93 991488.1245 2902524.507 3485357.547 1018396.754 Ostruthin 1574869.059 1172104.045 1922358.391 795704.1748 1241259.908 732471.2331 2392866.193 1965530.109 4860864.119 1275196.705 3639294.18 2999390.885 2931179.607 2906009.16 1462417.639 2686563.947 1326761.075 2796675.305 3694693.793 3280375.676 586575.2743 741806.7883 1914949.16 750906.2766 1979806.903 1049107.621 1296570.403 840904.6192 1759427.417 810858.975 924337.4885 1421112.052 2568949.072 1543674.535 726286.7785 1212623.105 1181402.573 1224839.323 1871901.374 694728.5344 Oleic acid 500039.2209 499754.1963 365900.4183 151367.7947 224819.4722 1623696.7 7172228.24 11664345.82 15739922.83 4731896.492 828447.7824 1219799.595 1524866.029 1168190.695 161586.572 671661.4993 317903.8714 1073242.693 997267.4584 1161622.355 36303.99504 41504.99256 75600.85117 54774.10588 119392.6509 522146.1524 171583.4423 201412.5127 328937.5149 271125.2617 62889.10946 92734.55415 83282.7124 77014.59932 20782.03891 28776760.32 11242559.57 35800548.63 42196950.05 16599498.9 N-Isovalerylglycine 3441.136052 1707.199454 2916.477424 1594.504251 1792.371046 711.0929622 2646.244039 1531.895181 2317.221008 1595.608728 6757.500384 5449.61639 7520.673435 7703.90544 3662.075455 4743.853337 4423.952686 4222.979152 7558.847252 7117.231789 368.688654 1126.872621 431.3799983 1100.064207 206.5915825 3040.141277 2075.793022 3228.132134 2864.026714 2221.125027 955.6492572 2078.561425 2942.749651 1891.158269 1139.505633 87504.37541 56467.96488 122505.4235 97965.82132 72647.73314 Neopterin 385531.0936 280521.9818 325630.4183 194091.5415 275349.5932 49245.83909 159027.7723 97362.24017 129929.9819 90048.73363 425155.871 363900.159 312606.2927 269604.4717 212933.4152 441673.5005 294448.5455 459294.1589 618573.3341 606557.8999 4923.306145 12250.58019 6618.477946 16884.79683 7239.667228 11107.82504 15563.39696 9910.535962 11266.62557 11028.80644 15042.94553 14391.00073 18526.29744 18956.11042 8668.744655 20120.95956 18010.67001 21597.65469 16231.10276 13328.6285 N-Acetyl-4-aminosalicylic acid 247.9917656 137.608557 239.3295655 235.3357734 227.3355704 131.3797314 202.0904793 275.5911193 287.975307 256.5986006 192.5207045 167.330292 292.7387144 370.3829607 324.132159 412.0820368 214.3406174 481.7157506 570.8120044 341.3833158 142.2000603 139.3912047 129.2668383 137.5011256 136.2054315 718.1601538 426.9881827 662.3724477 581.124885 570.6056926 394.2123853 752.049837 783.9818353 607.2785399 211.3586307 144587.8459 74604.00342 191954.0633 134519.6385 96771.38599 Myristyl sulfate 256137.8794 344587.3937 265950.2862 232670.889 474091.0179 174050.4121 770282.5381 449365.1369 896395.8943 437957.0391 1848211.685 2614989.135 1428280.327 1572297.253 250756.3698 240160.452 160195.691 263555.5645 324466.1187 298708.9365 51173.07396 42112.55165 77029.59993 41970.4953 87643.77194 28127.54848 91918.97022 59271.9514 81034.35312 47246.02996 77155.45882 136663.5408 124936.1602 101096.2454 58662.05281 261360.5643 256010.1956 321792.5657 439279.3781 271130.7956 Myristic acid 5142.616494 4878.103833 7953.618874 3174.462249 5913.6818 8750.576922 50661.38672 34590.18705 58677.57141 29714.77255 13481.71483 7946.81747 14251.40134 9809.537339 3984.132502 10993.41129 7108.210493 9137.039232 10122.05032 8680.582964 1017.13997 1375.455413 3177.318771 1660.303929 534.6418727 11271.58085 8048.251189 12304.78354 8077.979491 5950.353591 8885.527717 10554.95637 2851.211944 8307.324829 549.7684546 441636.865 145383.8058 191899.7938 288405.9267 151689.562 Monobutyl phthalate 8636.232708 5918.508524 7072.490558 5239.935764 5761.89175 3107.841032 7164.456181 7716.314838 9787.408042 5933.849936 11183.5948 18458.95688 9581.946778 9807.848075 6744.090029 11760.20692 9323.135563 11793.3376 15872.60382 14019.78431 9581.28539 17856.98975 467.4313844 16222.06021 649.2961156 289795.1148 301754.0087 289730.2496 232194.7044 216292.7007 2979.539801 6992.813879 4803.136033 4219.908193 3923.368671 8752.943004 4680.50932 8814.288663 5735.762645 4189.42235 Mono(2-ethylhexyl) phthalate (MEHP) 38390.76403 31853.54892 46534.92408 27520.18681 29972.7058 50002.84269 319105.2306 185053.365 11448.16738 180032.2817 3997300.719 3089019.596 2860848.107 2772387.639 420830.1913 204537.0376 116511.1032 201176.5774 217522.255 201188.8169 2620.461938 6416.6498 120.5352664 5942.543735 134.8934274 7340.555915 1397.829785 8273.255252 7444.378646 6066.557942 5589.490156 5790.410159 5643.338169 4366.738519 2049.623006 3072.584034 1317.635409 1661.610523 1871.591119 1789.388511 Methylmalonic acid 24926.51343 16353.72093 23196.85717 10385.98679 11240.89842 10656.13478 25268.15168 24967.50206 84003.08836 24463.68976 24754.45013 24998.71453 26113.83184 25608.55329 15745.29409 21924.41322 11260.36476 23087.44355 26806.95052 28854.42259 25933.21544 25582.223 10616.23027 23611.74971 23631.08533 27264.2365 47101.87771 15278.57357 28198.99758 16775.77316 24340.96707 24015.94473 21370.67077 23426.39617 11323.96424 63909.9321 57663.50301 80552.62869 116637.0402 22372.55435 Linoleic acid 182458.9201 34200.14369 55302.18863 17296.18237 112530.1476 258629.699 1221981.461 741799.8461 2872730.323 590454.705 307378.2208 191144.932 86770.66009 209920.8988 52830.52013 19430.9741 6698.158864 70536.99724 221866.5159 125189.3122 2225.262974 2771.921941 10790.49834 5802.570234 14892.73319 52054.75898 13386.95112 12569.35555 19851.61585 22740.28046 1587.615124 5910.437286 8113.74393 7403.857178 2162.49225 1447060.896 4483429.58 7802567.393 5869140.163 4336631.777 Labdanolic acid 10227.60027 8755.938436 13477.21163 7328.383168 7040.094803 12185.22608 51921.64357 40921.76644 4059.575644 33454.33997 25857.79696 20611.52942 23643.3864 17880.9742 5876.819858 27951.89398 11640.72475 27651.19066 29675.40604 26622.19709 350.8089366 855.6310874 187.493426 836.1179744 212.6709802 18151.60762 556.3513478 11018.23258 9221.599071 6876.815029 1245.399726 1635.997575 962.2124318 1093.123097 243.8545285 480207.3578 285832.2325 468839.5353 332540.2016 107445.5967 L-(-)-Arabitol 6870.421054 2373.104487 3045.145948 1152.479595 2030.597246 1079.975899 941.8975043 964.4869596 5856.221815 2087.370321 2093.005673 9375.486978 1314.851391 3548.982937 826.2009612 1546.541207 771.9546141 3429.139284 1027.939284 3290.149352 868.5939784 1109.114383 785.911821 1034.341794 853.6837556 3396.652177 2281.006574 4730.210931 7587.920692 2181.887525 162333.0705 177137.5647 169003.0919 171074.9783 68312.38588 386640.818 397140.3773 720048.1483 814913.8582 409644.4958 Kynurenic acid 1492.475399 720.1590979 1753.202634 828.8258962 962.41936 196.3533797 1037.564447 645.69693 11960.90303 862.3388127 1114.413196 1585.62173 640.637093 674.3981225 3018.303555 7463.639504 5274.120763 6617.842043 9235.611641 8577.207919 6701.818737 5984.762615 226.7257474 5163.737359 944.979384 3107.311527 4047.203383 2859.947163 3464.001168 3480.347989 246.4857515 881.9345339 2101.491449 768.2905741 331.682731 91479.6695 60123.93025 126161.7871 107333.9997 75958.99095 Hypoxanthine 785434.0278 598644.5841 853389.6699 710745.5254 35804.11194 364909.8053 592485.7425 547486.5118 1040738.527 514457.4666 542732.7465 515995.1888 455678.6699 518387.1 311946.5508 522871.4014 373594.4642 519743.4096 515568.1621 493070.8542 7896.094706 11374.76737 743.4373179 11218.80859 3212.956203 31743.66217 32527.59852 24410.13294 23794.53398 21120.27806 13489.31212 19272.31865 17517.74132 16068.28879 9572.59813 19471.18591 13666.11367 26787.2787 23357.3487 17714.13642 Hydrocinnamic acid 232.4702887 149.4441394 268.7351248 293.4897491 472.3209571 554.1687594 922.1384672 364.9306237 783.6454585 349.5908354 1322.355395 1272.318683 1211.293821 1338.22396 451.8207769 372.0196947 303.1012963 380.7943642 772.7258971 417.1927916 161.3048374 274.3156077 311.8360939 151.3483912 158.744653 5048.698518 2862.86565 4631.516342 4063.523665 3555.852168 369.7802268 765.491863 638.7772333 436.7832798 530.0583619 138878.3482 88200.21226 197685.1258 171241.6286 116127.8059 Hexadecanedioic acid 4595.210161 3699.963294 4197.975343 3778.988008 3116.329689 3411.009169 18199.14158 14222.76681 18571.17696 12917.46259 46773.1499 41104.76261 35678.87156 35248.85367 21776.53836 66816.62743 34120.77996 59456.75663 63037.71026 52221.62183 1163.423119 3398.880877 253.9496345 3966.198194 270.4538227 7058.746176 4968.899825 4025.240249 5444.789632 4534.631725 6119.901231 6039.524254 5586.905309 4924.643172 1462.61021 447045.7766 193045.217 418365.212 274225.4357 220701.1427 Dodecyl sulfate 1615899.065 951378.2654 1191131.675 712448.4175 3627544.882 459318.8598 2097220.224 1258813.006 2089286.464 1260377.345 6897250.228 18192898.23 5200016.891 5492909.721 1085404.088 1081074.826 597242.9232 1123752.728 988743.863 913385.4188 137712.885 154278.2319 290597.2192 157092.3995 306655.3062 153557.1307 310544.4155 249926.763 293548.4249 201978.7147 432661.1978 523784.9953 486197.8293 446547.3403 66301.56528 410651.5075 428885.5091 691696.6194 572286.2657 494124.9466 Dodecanedioic acid 6073.259657 3582.716151 5610.43339 3344.103049 2809.749238 596.7344673 3701.080526 2134.667691 2946.844075 2291.767878 11455.02689 7716.253385 9184.176064 8674.989132 9802.689904 35406.30059 16878.3489 36129.66362 32067.89437 30621.1357 674.281533 1192.204589 287.5974738 887.9252075 232.8103798 1138.741207 1394.112592 1534.410742 886.5557149 768.7687402 928.5548591 387.1726359 844.8153456 691.4038406 582.2033326 220105.4238 87312.90311 322060.1087 144065.9448 140836.4626 Docosahexaenoic acid 11247.32002 6599.083988 17321.46985 4351.92072 5851.29975 49910.99577 77826.40202 182435.1612 206362.9739 164033.9002 15279.00363 9660.990677 15929.36196 11917.9382 1573.130015 4544.32596 1383.933506 3968.659853 4959.3622 4690.280684 304.1841562 242.4550606 235.8170916 296.2554352 490.6784105 316.1009102 290.1451486 335.8834058 294.6608793 272.5143055 207.6269323 272.2195871 216.7419593 229.9581212 196.8576807 323311.5296 144312.7591 317739.9029 219926.1891 173724.5344 DL-beta-Leucine 6226.637234 4276.984102 16286.315 10464.11772 4293.532377 9014.227723 19359.88907 14694.99221 11710.73374 18318.84031 83467.19044 85554.86868 49070.78721 98473.72911 10645.77391 30229.49056 30539.54896 32420.16637 25402.95772 30759.34461 365.2166702 342.5618234 190.0458016 327.5843738 309.2759367 5714.598861 3569.337891 5394.460465 4207.606438 2966.181565 633.0129601 813.4965929 1085.030897 615.7389669 185.7124414 11391.17212 3002.850759 9878.049134 8142.713977 9294.283056 DL-Mandelic acid 985.3272274 495.1407528 883.3095945 524.4723459 556.0869852 4128.556147 13840.51581 9902.334373 16747.49994 11320.84713 788.1465302 815.5333679 476.8442426 625.2245259 6971.172652 22166.29296 15607.60881 22730.84162 27098.72702 25088.86049 65337.01993 153436.8108 3571.610021 144423.7906 5465.816156 4580.826135 2252.92612 4142.952197 3219.527431 3408.845896 510.9066822 887.174693 839.1826968 833.2900486 503.9049955 10461.95084 5941.345569 13074.56255 11903.49763 7490.779167 Dibutyl phthalate 3551.561259 2628.735603 3280.679647 1894.115173 1847.944494 3584.388755 26626.16572 15559.58855 429897.4125 16638.13682 305235.8931 272154.1004 238488.3832 265479.0508 30538.40634 16110.06469 7234.720916 17215.18619 18899.32074 20512.35878 337.2601573 503.2054699 3609.719829 535.9355822 7698.618527 1429.24139 7988.553319 589.3879836 1387.38479 553.1441292 370.3991669 1299.974597 1244.759178 549.487669 217.7663308 1535.587928 1175.359218 1575.170022 3761.003679 1373.684205 D-(+)-Galactose 24790.70325 35160.63685 57690.98287 32342.89548 32707.74946 3342.667851 6365.188788 4196.966924 23714.6039 7027.426931 85041.15598 98165.90325 101709.0188 89185.61753 42153.35676 23998.81502 19776.3471 28072.98882 28702.69962 33935.21581 7957.938676 16232.55566 6435.952514 18576.6188 10234.75106 4820.433531 9150.092965 3171.487052 8283.671055 5419.623718 4674.041861 6848.611599 7612.327083 4932.834009 2503.45994 4776.251725 3747.819669 7100.932496 11256.94541 3496.365158 D-(-)-Mannitol 5558.895188 1793.036754 3878.61255 655.6734265 1116.780678 842.5489561 1102.638671 669.3473238 13379.87749 2478.650104 8177.430443 15744.73827 3603.470313 4372.214643 3207.285841 9170.693387 2015.452079 4124.919764 6574.745305 4471.682926 1902.37188 2452.449239 2379.678832 2576.205354 3630.266862 1204311.701 1822374.45 415567.202 1158223.662 869279.1876 12301.18115 1159.430957 24664.6354 8815.865222 896.7664575 138930.8233 5749.58471 272569.1389 410120.6086 46949.01755 "CP 47,497-C8-Homolog C-8-hydroxy metabolite" 17073.99106 12890.95482 6063.546217 11953.15722 11681.61453 26663.75036 37014.98935 94659.19053 8721.932325 79969.10394 3430.503483 10941.45133 14917.23398 9508.144901 3022.286205 12156.86192 5298.18432 11113.87387 11735.29202 9737.998293 138.1716333 142.0015295 125.8913697 270.9286571 139.9073173 12070.83765 281.3163032 7956.283985 7784.891202 4683.599851 271.7291206 186.9120383 193.9605209 129.0419976 130.5639415 290881.5903 93146.65936 11610.29793 61916.33988 97867.0137 Corchorifatty acid F 97089.65393 72294.96017 120176.2457 96798.6606 52619.76567 39750.40319 174606.8799 125531.7567 167657.4538 108337.0697 191491.7832 187736.0642 220184.4134 156233.9727 101495.736 363644.7603 164075.0268 300994.358 432859.8441 432387.699 7530.789548 10519.43573 1023.767556 12091.99279 1114.365246 35340.40613 18072.68064 19615.24611 15886.16028 13062.05092 6086.058345 8344.313167 10301.36073 7551.708146 3102.163005 3336960.349 1710403.37 3080591.723 1838661.147 1374776.499 CAPSO 170511.4179 144566.3874 169213.6075 110777.9891 120840.7076 7597.506133 44832.39537 26652.37867 38507.53325 27129.24003 599211.6086 560095.3853 360095.5496 369671.3076 276522.8187 430980.9108 332991.0915 441134.4754 765793.7814 633183.7185 2422.529593 6929.238903 3437.670842 6528.34035 5176.708783 7147.499081 7536.44876 5878.009838 8415.945571 8564.686937 6040.673241 8752.178353 8061.800312 6139.909746 4304.898055 14982.01216 7578.955015 15932.1971 12421.36869 6986.775447 Azelaic acid 22412.00291 10258.93174 12970.58687 7007.734692 6527.567233 8533.226393 17073.42907 13504.72056 113138.0294 16585.7028 13283.57261 15617.23869 12985.4852 14365.23449 13915.38788 18215.22331 12914.86184 17542.46683 16168.859 16847.23905 16324.85331 16629.08552 16487.57389 18416.38556 26509.8724 15391.01441 53598.14594 9021.366087 15163.84326 12107.55573 12880.76899 13544.28229 13360.66302 13522.32934 7502.71312 63287.35071 99823.00369 151594.0515 258147.8946 50499.11899 Arachidonic acid 222469.3427 112632.9216 285886.8281 97354.43918 103956.9146 402510.9022 2002002.726 1727028.413 1151414.042 876595.5716 257322.2041 194234.5355 303071.5983 334701.5118 46706.25398 139625.9314 59715.34294 110867.3978 180760.9742 90762.84377 757.0983984 2530.327298 2006.499219 4254.262875 3432.321444 14183.75765 4888.874649 7287.340601 6813.558204 6268.722948 1746.575083 1630.884262 1485.375837 1290.754843 557.5045577 1905437.069 1127895.463 1724057.628 939963.9385 755788.6378 Adrenic acid 7352.575891 5391.494132 9006.606633 2708.577974 4002.236354 33515.19089 110985.3718 93110.79105 125624.4587 88449.86931 6282.496426 4953.276748 7536.349494 5518.212931 1035.103329 3753.930035 1508.519481 3528.368823 4216.470343 3242.505916 288.4514489 229.9150435 205.262306 280.9328092 465.3000347 5456.186203 2172.709837 2623.850603 3813.551601 3457.353645 317.4387291 372.1298411 250.5659445 399.9833458 186.6760056 251713.5342 91656.57951 205415.7247 217205.9234 106876.7039 Adenine 13767.24294 8795.549091 13692.2335 9072.009674 3157.973335 41343.53724 130655.8559 92534.21923 2096455.346 89530.86568 73356.91101 69855.34251 85789.63054 94795.12928 32599.13191 31878.71086 23934.37089 32156.8686 54083.86983 51442.9113 8770.855267 20247.02783 1484.276853 20756.26641 5096.112879 16171.52128 15993.77396 24225.95256 11717.91341 11011.86616 27688.76509 39100.95093 34369.45108 33664.16133 16396.34177 4119.337463 1932.189784 5130.942396 3930.159358 3083.266092 Acamprosate 102216.105 87138.16558 106382.0902 83639.72972 74574.95735 6159.268727 29346.33755 22865.01659 27201.50795 19464.16029 510292.6921 403481.1464 309700.3097 294941.058 253835.0994 389361.916 249542.6638 362479.979 636530.6268 537907.8409 3963.204704 9562.752112 235.4942652 8518.298165 321.543983 6869.191319 5845.976298 9182.112923 9491.691197 9699.199058 6751.163743 7446.882527 7663.686578 4912.317108 3411.632311 13002.43097 2979.565418 20993.79105 9709.874161 6760.049777 8-Iso-15-keto-prostaglandin-F2beta 1310.260628 563.1658887 795.7618151 118.3875068 210.8071676 193.6295707 764.6563152 423.4336122 5379.887696 307.2532677 895.3739231 518.8680202 999.5279389 588.3082337 285.7475343 513.784186 269.8626507 1099.454502 939.7737035 616.6614741 6539.345685 4464.218002 56087.218 3931.80676 95178.79032 131.7135411 399.1299614 222.5561374 264.0553008 287.7492529 324.091131 124.4059749 4393.020631 144.8975036 169.0634188 929.4716149 534.5535948 1074.686912 1280.58482 346.01458 "8-iso-13,14-dihydro-15-keto Prostaglandin F2alpha" 204544.2778 101297.9282 183437.8698 126340.332 93586.01303 43795.92667 173924.4334 120211.5237 197334.7057 147833.7602 217050.1048 151762.5116 179040.787 148093.4969 78330.59404 219513.9549 96271.75853 225665.5339 219354.4293 180644.9751 1451.655988 3634.91126 329.3614138 3333.49083 286.070438 3933.209269 1784.206997 3307.895636 2787.190634 3087.816772 592.0728433 1414.130316 1972.323507 1412.344197 293.9120682 333786.574 61402.39084 305948.9162 150884.1083 106400.4902 "8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid" 315641.9261 230786.9513 395072.0023 221871.3141 188877.8715 134485.6537 842411.9024 654140.1953 442690.9548 570852.8771 297313.2558 258219.0067 304146.7427 234568.8862 68707.10241 214752.9886 117640.8399 196264.8404 250349.1495 220212.3559 820.181262 3660.704907 183.8484378 3035.556778 190.7496751 19606.2614 3242.236506 14758.685 11611.51635 8809.451798 804.4368107 1539.163567 1592.61287 1439.352966 543.314596 799945.4918 603927.1726 900435.339 378697.6988 577678.4141 7-Methylxanthine 8343.612566 6601.49546 34685.8909 35438.65738 28472.61443 19550.32013 50909.61081 12644.33599 8795.564264 12642.54248 23584.06779 9349.831909 14951.14397 13415.47994 26948.08015 30355.14181 16741.31612 33088.94365 11919.13135 13870.22342 14599.27856 50225.91688 28035.10534 58980.94395 36956.62792 7275.290624 15393.56371 20834.05998 20865.38845 9209.297066 9111.095114 9661.991352 16620.71556 8973.440167 23091.37892 11670.24381 18049.24528 48224.25788 16757.90716 11134.65964 5-Nitroindoline 7285.667322 4581.437848 5827.284115 3831.789234 6930.998078 8554.595636 44628.27886 26943.66139 54436.98489 25757.37379 114090.5096 113093.3613 101861.5711 99119.31261 28849.74267 21251.25049 10849.45301 20185.48355 30941.42035 26048.51954 42059.03014 91953.67893 9822.103618 78666.01581 17282.35144 4493.349565 1407.957806 2969.264132 2642.048226 2884.174775 4827.682818 6860.853592 5913.011066 4628.056931 2817.731875 19369.93515 2110.754159 25688.99776 9464.42199 6874.688044 "5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid" 113903.3451 87612.29897 96295.65413 73875.76265 1193043.828 93981.23498 243589.8314 198248.325 377106.1368 159711.7957 252873.6496 429926.032 178064.7781 151628.0564 43597.59319 112982.9367 56426.43957 116957.9716 114283.9389 103182.1284 82315.02573 66431.65131 72845.97114 59019.27342 77988.35314 49653.78543 122479.2339 37677.11818 81013.90825 37362.3708 29969.33553 56403.53452 79600.51568 53493.5403 26106.57723 509973.8583 340489.9252 581078.589 716470.8471 412182.9115 4-Phenolsulfonic acid 737604.5296 533399.5593 530304.992 321229.3517 373308.0111 7739.875071 34843.90021 21273.30742 27224.92635 22516.75069 7465.906322 5414.702799 7919.951529 7505.729066 50384.89121 118233.7356 86733.29659 123592.3099 175460.2715 148485.7781 397.1029717 305.8728885 558.9227772 313.1615319 381.1863183 1015.477537 953.2705464 554.0104954 609.1179444 581.4057 707.1675308 923.8243996 720.6708315 3820.617618 385.6801434 84550.04698 74139.88076 99234.76309 79834.8337 80589.94343 4-Oxoproline 45178.42981 25840.31771 50647.38615 20080.79118 22311.33002 4076.129763 9570.629538 8755.274002 320474.8807 11959.54485 59388.8702 81916.21625 38729.16458 50230.36856 23450.89208 27596.76907 14517.25925 26201.89801 27502.49024 34318.93392 2497.338469 6669.220202 1548.829897 8723.075681 2968.001351 19107.42376 59141.15913 12706.55017 27788.17873 16977.86877 6578.308804 10225.46585 22734.29162 7427.342574 3909.319048 19779.46023 18196.31266 25372.08973 28148.03593 11657.58124 4-Hydroxybenzaldehyde 36131.83204 25061.85826 29939.8275 24613.95666 28874.58007 17361.92565 42116.16093 34945.62849 55186.62359 36727.92025 43424.90545 52448.74057 34534.74503 37655.98652 21970.39509 30863.57881 23356.69959 26541.24584 33305.70966 40490.51017 10244.66801 22810.08014 6065.763715 25167.1815 5275.76228 73419.45035 69223.39946 70943.51349 71003.27244 79235.40267 18047.24301 28111.30879 30830.16412 21979.25445 12844.6339 123627.7871 61168.36078 147262.3458 150067.0799 88338.62208 4-Dodecylbenzenesulfonic acid 2784583.178 1998767.888 3958203.859 1640795.386 2335016.29 1433375.747 4619612.236 4212302.563 8091703.022 2550378.279 9057086.282 6565818.45 6382391.342 6711258.853 2005585.922 5354193.294 2121377.085 6064978.014 6965861.163 5625072.283 1673864.219 1770687.489 3560844.951 1695210.157 3724527.674 472185.1534 2531991.612 1541297.681 4474993.718 1454979.504 1586191.483 2537238.296 5130554.105 2684455.975 1283998.67 2650817.726 2663468.533 2644533.282 3644761.744 1409167.96 3-Indoxyl sulphate 107174.8607 66001.85476 89886.29975 55404.60433 64606.21428 42715.10836 186678.7608 118113.6871 219698.4787 134418.4478 3681.490564 3893.478336 4982.541569 4776.213638 10854.99136 33341.51596 23810.31188 33616.97226 45562.49803 41806.78097 283.9891077 507.0397885 532.0177963 303.2712005 623.5760285 2307.769837 2077.623116 2135.104916 1838.15527 2221.449009 1678.579391 188.4743106 150.4578262 991.0061544 299.7833906 62668.59882 27759.39592 82841.24215 122579.6899 34660.12917 3-Hydroxydecanoic acid 7115.374204 4259.054233 7065.598115 3201.692293 4619.542352 1112.453566 3660.014577 3105.56581 2451.421323 2209.306081 7497.928011 7038.20363 8852.999192 8801.480238 7636.507643 22331.05605 15115.52291 19981.26826 23727.68973 18962.00461 9758.585905 314.7140761 1507.206837 910.6670265 2298.532932 202172.7997 67667.22015 127049.0704 101584.4543 93925.86797 531.7015312 260.0394922 141.8457352 203.3661011 340.746171 55632.36785 46062.88774 86204.97379 71413.04603 30065.3724 3-Hydroxybutyric acid 132324.6236 74441.63294 89773.16309 89995.51377 82683.32899 26109.06033 62255.08513 44259.5473 101542.6895 57476.32533 3171.38972 3514.363548 2454.754717 3053.714568 4417.687614 10648.62137 6169.801504 10498.53138 8939.357136 9674.395205 608.0778949 642.9487953 1246.513498 649.6557296 1028.954331 1607.962157 2659.850194 1678.135933 1444.560023 1418.979345 745.5560932 1593.084111 1613.306775 1067.825345 635.463734 9345.439377 8994.849174 15658.95745 18888.49602 10790.95869 "3-[(2-Chloro-6-fluoroanilino)methylidene]pentane-2,4-dione" 124.7177655 123.0980041 128.4932756 123.6574443 123.1958282 124.8391597 128.382445 120.6779175 346.9957736 122.30012 124.3312195 116.5548068 121.2487215 122.8962862 121.8086536 120.0252314 113.3091436 121.1705973 124.2094992 118.4717879 127487.5709 91783.01532 149851.8338 84792.85237 186340.2635 112.2547427 122.2865068 121.2898101 122.4393969 117.9480274 1374.46522 765.6536178 1179.594404 323.87753 815.0004662 122.8187616 122.5056682 120.7386552 122.3721232 122.4420741 2-Naphthalenesulfonic acid 52675.67829 36742.08515 55558.22461 24993.06633 30864.57902 27038.82852 149740.253 103534.5712 406240.2878 89192.1296 291278.8176 357559.2723 278497.116 267009.775 87354.62293 151412.915 53907.85475 140722.5696 206683.2999 186796.058 23689.1966 55930.4164 28850.32477 52314.39413 43625.40624 32131.84745 22923.45181 24122.01537 35553.80695 28221.08746 31422.15854 56299.80243 22166.89443 37305.92241 26051.91857 78662.06551 29736.14467 62823.12797 85707.87996 17707.23352 "2,3-Dinor prostaglandin E1" 18371.32387 13811.71036 26780.38038 12914.5762 10263.1326 4574.388833 15992.20331 15514.17571 16297.19183 12641.92011 31511.20304 25921.10255 24851.74176 30557.30806 17538.52995 57475.94258 33769.6583 52370.54587 51097.60743 68273.21109 1192.209168 2063.174321 412.5212166 2312.949367 445.520508 3662.447999 1374.876915 6133.025141 2420.184387 2574.753384 1464.094937 1541.842188 1372.177913 1581.669207 1071.993141 735197.829 321389.6523 721785.3444 357695.9043 313739.0863 "1-Methyl-3,6-(1H,2H)-pyridazinedione" 4356.693269 2761.043142 3575.981276 3035.402176 2414.940763 118360.4582 249327.8981 175013.7467 274282.5674 171028.6876 55222.71807 47859.56747 45556.30765 57031.05553 57003.87752 167690.5121 108872.9575 151314.7798 202990.0176 207781.8991 877.61626 1147.173584 460.8528088 1375.616674 376.1341879 3786.035138 2470.248838 2790.29379 2198.463718 2610.533571 4632.08276 7378.904985 7311.032911 7162.768091 3820.935613 21192.62888 17482.53789 33165.21039 27149.53691 19073.36838 16-Hydroxyhexadecanoic acid 90222.37548 72318.7283 103722.267 60900.48308 60400.30903 178021.0076 664342.762 488784.3178 920982.2635 488464.313 264373.365 258131.769 289673.7754 263310.5064 158199.5838 609238.7393 276927.1106 583390.0974 578567.7432 554898.1963 22828.80306 29562.27638 4370.377107 28383.37926 3819.922861 396119.8329 227951.3779 234759.1989 248172.2683 175905.9993 62582.86167 129033.8094 114359.6724 112966.5851 47601.85439 3242028.414 1912889.196 3845202.474 2909028.554 1702900.592 15-OxoEDE 21809.70594 16317.50103 24667.78817 15176.144 12786.2362 32341.97622 127493.8778 97215.20384 21661.78277 82418.23121 51038.19858 40565.61729 47545.15908 36938.4345 8667.994242 30556.74663 13431.01838 30563.90859 30610.42612 26832.27814 305.4904709 388.1905167 143.2844985 646.624756 150.0087242 14280.53198 535.7593735 9895.684873 8940.099494 6532.623958 531.0133072 833.4613954 744.1418531 757.1782016 408.6565599 347410.3242 69721.58644 352114.9762 105363.861 229638.1506 "13,14-dihydro-15-keto-tetranor Prostaglandin D2" 534406.1137 113126.2204 333287.6476 136269.8367 1940768.068 15853.12499 72482.99206 55349.12588 88879.59739 33539.66696 716606.6113 8307264.16 488426.5251 657387.9822 78269.88069 253857.6328 53456.77102 271051.2678 143886.9096 122998.3155 28104.07355 23004.79159 50164.10371 23057.30155 52994.47006 20959.16711 53503.07882 26870.59859 34851.70097 30138.48082 97810.05885 116887.1722 106159.3771 81266.6862 47679.38906 40867.30896 28734.70111 37568.68458 52247.67893 41452.50073 "13,14-dihydro Prostaglandin F1alpha" 9048.488411 3146.586143 5561.885278 5898.77406 4165.079021 1936.730335 11191.82176 5468.560512 13521.29126 7926.140421 17807.12138 9043.236499 14125.00161 13685.38459 6989.246278 21940.90774 9289.988425 52911.50409 17737.98023 34811.54313 202.2340896 334.8653049 190.0517212 634.5397138 198.1332093 1312.917702 1546.247414 2824.934728 1095.983826 857.7484005 351.2085411 393.5963862 343.4137413 339.4895506 224.8962577 343031.3805 113451.2766 283705.6017 340470.4986 249332.8478 13(S)-HpOTrE 1911.804444 2911.765181 4588.007754 3540.559065 2034.982287 2848.651446 8997.432876 7020.856345 3651.778384 3464.657363 3949.339672 5844.437941 6165.569655 4781.617493 1689.961643 5689.538225 3002.588602 3649.427652 8917.536965 2293.13632 198.8125088 357.0318465 125.5121841 566.4205569 129.7074504 1835.734938 619.2215612 472.6663776 978.1537205 762.3242795 209.5697719 730.0828856 651.8421062 524.156807 301.7146495 253134.9474 109078.7339 270653.3891 193887.9196 112157.0168 12-Oxo leukotriene B4 43641.40828 23824.08883 37719.89868 20847.40315 20325.9445 8257.852851 31826.06056 22334.5328 39820.89764 19481.9052 44204.13355 46981.92111 48135.77277 39842.98827 17075.2361 50693.52469 25440.71874 44330.77636 47002.67726 44602.9626 479.8967005 1612.308168 151.4031833 1291.034237 155.3213684 4768.922068 2245.333158 3806.07735 3466.375734 2482.284367 377.3647431 555.3659595 331.0142459 577.1218785 366.2659287 168775.8633 95628.06987 230881.6161 111876.7929 91395.46327 12-Hydroxydodecanoic acid 10429.60475 5062.508722 9308.313157 5266.283584 8064.867598 3456.214648 13195.56615 7747.773171 11467.13399 7694.235525 22162.48659 12923.02752 21820.13528 17954.0697 11199.52101 9628.302865 35626.60828 20344.785 16919.29173 26325.99775 10694.81816 15699.46206 1311.46054 4145.217385 1152.053254 134240.9855 22241.94652 102134.0943 81105.9282 75277.20934 4665.032664 5973.766293 15405.52418 10258.78431 6241.266373 2254433.078 1253483.115 3196003.782 2415339.782 1484476.655 11-Dehydro thromboxane B2 10036.84635 2511.913881 9377.567598 3746.073028 53590.12577 471.6460765 1324.867162 698.6187817 1338.440806 784.455097 25409.77328 248075.1359 16551.43245 21449.12692 2214.454247 6239.086251 1039.789197 5188.291168 3196.012552 2402.60146 466.9427408 546.3479849 1229.813112 549.0327776 990.9700813 470.7283625 598.6032907 563.7622684 1084.906998 438.0885219 2166.913425 2421.582622 2444.32772 1591.482482 1158.964199 1039.184302 708.4364597 791.9006986 907.6992753 764.7484812 "11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid" 17212.80415 16668.14901 13037.62388 5813.885555 7394.62958 7809.659125 36211.05657 46617.0984 562770.7164 29161.40185 11958.2791 10727.55023 14205.87287 14033.09564 2640.527936 10874.18915 5094.222539 12611.31115 11010.10837 11140.98347 195.2559854 190.5299979 2229.126124 228.8685497 4895.677392 717.2706783 2015.317303 326.9383583 205.9387852 497.3992365 96.58718752 443.5532877 1432.770766 178.1750419 333.2616119 95566.59464 39279.14585 193642.3348 52954.73001 33663.96024 11(Z)-Eicosenoic acid 2772.944827 2350.46341 3167.19076 1095.132888 1670.421543 17795.34138 47330.46173 42856.28955 82989.76793 40891.42696 3696.259704 4215.595732 4718.876594 3592.978741 1265.774796 4870.272307 2208.797867 4703.669232 5709.814654 4664.191626 357.5131996 552.7844491 717.4108918 343.624298 940.1247739 7271.44806 3032.973469 3224.097817 5765.558371 5089.617173 932.3782474 1000.889225 853.345484 1229.256138 198.7568165 229122.7819 86090.63027 186742.4227 327796.6265 82067.54255 "11(Z),14(Z)-Eicosadienoic acid" 2438.899054 1943.533537 2957.63309 978.6751273 1640.216864 12160.34634 44273.42166 33532.04757 54982.73498 32968.15277 3454.6031 2817.581573 4736.07646 2945.444518 597.0941537 3485.85492 1300.232341 3193.470748 2808.856584 2696.198602 353.2779728 257.2191801 251.3929176 533.2200992 569.8714762 6387.701449 2280.42159 2984.951834 4540.393917 4134.444803 241.136891 528.1681322 448.0619027 413.2279326 553.1920954 222842.9405 61880.43489 137696.778 151640.2977 64376.83022 10-Nitrolinoleate 780.0944951 398.7954785 735.0289043 954.4590874 619.2831505 2396.084333 7654.306157 4247.084041 7494.137168 4923.284958 1298.597053 2013.13137 1564.582648 1025.100943 1635.925078 8440.13382 4380.229559 9879.22273 10774.08474 10397.48408 422.4117186 631.3549579 205.4206746 484.941117 233.3029886 1579.998503 496.5797234 1109.763038 1089.70999 1226.650632 519.2655025 622.3227998 976.6738455 1124.811085 527.1565529 1214934.86 570206.3649 1464385.165 848761.7312 565976.8232 10-Hydroxydecanoic acid 7029.364815 2307.911147 5000.416479 2488.062052 3966.077667 2258.358261 11584.03989 6461.648178 13313.93614 6842.347283 9848.360584 9327.591158 7200.790538 5843.10117 5573.493575 36084.01303 43987.93609 42789.7392 45640.40474 39845.93567 5200.947077 5686.003456 287.894344 5772.563808 1391.764429 19026.14385 16015.95087 21012.30958 20398.45966 17129.12435 5125.427341 7319.937428 7165.015205 6689.751547 3000.760886 393131.0188 212030.6026 469964.158 330603.6089 241283.1199 10-HDA 6637.879389 5162.277484 7552.605856 5578.921058 6146.737025 991.1220356 1899.080626 1212.573491 2019.617582 1481.502696 20924.06411 20526.89952 21738.76179 19528.63264 27460.19948 86357.39612 54636.11009 82775.38952 92309.56401 93083.46432 281.4028911 632.3314195 90.75645045 704.0442297 249.1933262 1011.775467 519.3516222 778.5578629 569.4109666 880.250397 279.6646036 507.563508 843.8124587 427.7044008 271.4392842 30669.40831 19735.91191 21067.29491 11418.52118 13134.61034 1-(Carboxymethyl)cyclohexanecarboxylic acid 39967.29483 31922.29973 48906.20899 31620.21281 33640.1318 942.3130685 1971.196466 1152.858887 1719.733388 1408.544358 110648.0386 106661.1343 97778.43548 101581.4055 122492.3597 353893.7211 225701.9341 310843.6242 357408.0703 336624.0258 228.3108925 317.5786527 247.6128894 239.9299651 215.5977984 973.4700546 316.7530224 740.2168678 541.3696557 836.9014338 438.0041424 924.4608889 539.370204 406.641596 267.9181605 9771.426516 6818.349344 6356.038381 7618.627678 6501.500822 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Molecular Weight RT [min] mzCloud Best Match alpha-Lactose C12 H22 O11 388.12091 10.933 87.5 alpha-Eleostearic acid C18 H30 O2 278.22431 2.069 76.4 Xanthine C5 H4 N4 O2 152.03324 7.848 83.5 Urocanic acid C6 H6 N2 O2 138.04275 5.662 95.7 Uric acid C5 H4 N4 O3 168.02818 9.836 92.2 Uracil C4 H4 N2 O2 112.02717 3.198 97 trans-Petroselinic acid C18 H34 O2 328.26047 2.012 83.9 trans-10-Heptadecenoic acid C17 H32 O2 268.23976 2.066 64.8 Tetranor-12R-HETE C16 H26 O3 266.18752 2.602 53.8 Tetradecanedioic acid C14 H26 O4 258.18249 2.978 50.1 Taurine C2 H7 N O3 S 125.01446 8.993 87 Sucrose C12 H22 O11 342.11571 10.937 93.3 Stearic acid C18 H36 O2 284.27057 1.997 99.1 Salicylic acid C7 H6 O3 138.03145 2.406 97 Saccharin C7 H5 N O3 S 182.99877 2.187 95.7 Phenylacetic acid C8 H8 O2 136.05224 3.725 81.4 Perfluorooctanoic acid (PFOA) C8 H F15 O2 413.97292 1.648 95.8 Perfluorononanoic acid (PFNA) C9 H F17 O2 463.96996 1.634 92 Perfluorohexanoic acid C6 H F11 O2 313.97948 1.691 88.4 Perfluoroheptanoic acid C7 H F13 O2 363.97623 1.667 92.9 Panthenol C9 H19 N O4 205.13101 2.752 86.6 Palmitoleic acid C16 H30 O2 254.22412 2.124 87.9 Palmitic acid C16 H32 O2 256.23967 2.069 92.7 Ostruthin C19 H22 O3 298.15967 1.766 58.7 Oleic acid C18 H34 O2 282.25504 2.043 86.1 N-Isovalerylglycine C7 H13 N O3 159.08926 3.265 74.5 Neopterin C9 H11 N5 O4 253.0802 1.788 58.9 N-Acetyl-4-aminosalicylic acid C9 H9 N O4 195.05612 3.414 53.2 Myristyl sulfate C14 H30 O4 S 294.18594 1.674 96.2 Myristic acid C14 H28 O2 228.20843 2.431 90.7 Monobutyl phthalate C12 H14 O4 222.08882 2.588 83.7 Mono(2-ethylhexyl) phthalate (MEHP) C16 H22 O4 278.15123 2.387 84.9 Methylmalonic acid C4 H6 O4 118.02642 10.641 76.4 Linoleic acid C18 H32 O2 280.23991 2.018 92.5 Labdanolic acid C20 H36 O3 324.26552 2.525 76.7 L-(-)-Arabitol C5 H12 O5 152.06809 8.042 90.2 Kynurenic acid C10 H7 N O3 189.04216 5.136 85.4 Hypoxanthine C5 H4 N4 O 136.03832 5.094 95.9 Hydrocinnamic acid C9 H10 O2 150.06783 3.243 87.2 Hexadecanedioic acid C16 H30 O4 286.21382 3.289 79.5 Dodecyl sulfate C12 H26 O4 S 266.15472 1.697 95.7 Dodecanedioic acid C12 H22 O4 230.15124 3.05 63.9 Docosahexaenoic acid C22 H32 O2 328.23979 1.983 77.2 DL-beta-Leucine C6 H13 N O2 131.09453 7.332 72.8 DL-Mandelic acid C8 H8 O3 152.04722 3.314 87 Dibutyl phthalate C16 H22 O4 278.15132 2.04 56.5 D-(+)-Galactose C6 H12 O6 226.06859 10.856 74.2 D-(-)-Mannitol C6 H14 O6 182.07867 9.411 89.1 "CP 47,497-C8-Homolog C-8-hydroxy metabolite" C22 H36 O3 348.26547 2.456 67 Corchorifatty acid F C18 H32 O5 328.22413 2.902 82 CAPSO C9 H19 N O4 S 237.10303 1.913 75.8 Azelaic acid C9 H16 O4 188.10443 9.848 94.5 Arachidonic acid C20 H32 O2 304.23949 2.02 92.4 Adrenic acid C22 H36 O2 332.27065 1.978 82.5 Adenine C5 H5 N5 135.0543 4.308 85.4 Acamprosate C5 H11 N O4 S 181.04062 2.488 88.4 8-Iso-15-keto-prostaglandin-F2beta C20 H32 O5 352.22771 1.956 70.1 "8-iso-13,14-dihydro-15-keto Prostaglandin F2alpha" C20 H34 O5 354.23982 3.076 83.3 "8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid" C20 H32 O3 320.23428 2.552 84.1 7-Methylxanthine C6 H6 N4 O2 166.048 1.742 62.7 5-Nitroindoline C8 H8 N2 O2 164.05848 2.486 69 "5-[(3Z)-5-Hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid" C20 H32 O3 320.23774 1.775 72.7 4-Phenolsulfonic acid C6 H6 O4 S 173.99844 1.805 89.5 4-Oxoproline C5 H7 N O3 129.04248 9.178 92.4 4-Hydroxybenzaldehyde C7 H6 O2 122.03658 3.481 95.9 4-Dodecylbenzenesulfonic acid C18 H30 O3 S 326.19083 1.727 96.6 3-Indoxyl sulphate C8 H7 N O4 S 213.00925 1.953 93.3 3-Hydroxydecanoic acid C10 H20 O3 188.14095 2.661 88.4 3-Hydroxybutyric acid C4 H8 O3 104.04728 7.697 93.1 "3-[(2-Chloro-6-fluoroanilino)methylidene]pentane-2,4-dione" C12 H11 Cl F N O2 510.09044 1.52 58.8 2-Naphthalenesulfonic acid C10 H8 O3 S 208.0191 2.294 97.7 "2,3-Dinor prostaglandin E1" C18 H30 O5 308.19808 2.963 72.1 "1-Methyl-3,6-(1H,2H)-pyridazinedione" C5 H6 N2 O2 126.0428 2.859 80.4 16-Hydroxyhexadecanoic acid C16 H32 O3 272.2345 2.609 89.2 15-OxoEDE C20 H34 O3 322.24982 2.557 75 "13,14-dihydro-15-keto-tetranor Prostaglandin D2" C16 H26 O5 280.17033 1.679 56.2 "13,14-dihydro Prostaglandin F1alpha" C20 H38 O5 358.27096 2.984 81.5 13(S)-HpOTrE C18 H30 O4 292.20364 2.55 73.9 12-Oxo leukotriene B4 C20 H30 O4 334.21355 2.63 84.6 12-Hydroxydodecanoic acid C12 H24 O3 216.17196 2.925 80.4 11-Dehydro thromboxane B2 C20 H32 O6 368.22267 1.697 69.6 "11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid" C20 H32 O3 320.23463 2.142 87.1 11(Z)-Eicosenoic acid C20 H38 O2 310.28635 1.987 65.4 "11(Z),14(Z)-Eicosadienoic acid" C20 H36 O2 308.27071 2 63.4 10-Nitrolinoleate C18 H31 N O4 307.21422 2.609 82.1 10-Hydroxydecanoic acid C10 H20 O3 188.14088 3.689 86.9 10-HDA C10 H18 O3 186.1253 2.625 67.1 1-(Carboxymethyl)cyclohexanecarboxylic acid C9 H14 O4 186.08898 2.624 77 METABOLITES_END #END