#METABOLOMICS WORKBENCH andreabonicelli_20220906_133253 DATATRACK_ID:3449 STUDY_ID:ST002283 ANALYSIS_ID:AN003728 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 3μL
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 POSITIVE
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_Pos D1_TF_B_Hilic_Pos D1_TF_C_Hilic_Pos D1_TF_D_Hilic_Pos D1_TF_E_Hilic_Pos D2_TF_A_Hilic_Pos D2_TF_B_Hilic_Pos D2_TF_C_Hilic_Pos D2_TF_D_Hilic_Pos D2_TF_E_Hilic_Pos D3_TF_A_Hilic_Pos D3_TF_B_Hilic_Pos D3_TF_C_Hilic_Pos D3_TF_D_Hilic_Pos D3_TF_E_Hilic_Pos D4_TF_A_Hilic_Pos D4_TF_B_Hilic_Pos D4_TF_C_Hilic_Pos D4_TF_D_Hilic_Pos D4_TF_E_Hilic_Pos D1_TS_A_Hilic_Pos D1_TS_B_Hilic_Pos D1_TS_C_Hilic_Pos D1_TS_D_Hilic_Pos D1_TS_E_Hilic_Pos D2_TS_A_Hilic_Pos D2_TS_B_Hilic_Pos D2_TS_C_Hilic_Pos D2_TS_D_Hilic_Pos D2_TS_E_Hilic_Pos D3_TS_A_Hilic_Pos D3_TS_B_Hilic_Pos D3_TS_C_Hilic_Pos D3_TS_D_Hilic_Pos D3_TS_E_Hilic_Pos D4_TS_A_Hilic_Pos D4_TS_B_Hilic_Pos D4_TS_C_Hilic_Pos D4_TS_D_Hilic_Pos D4_TS_E_Hilic_Pos
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
"1,3-di-o-Tolylguanidine" 4653.090904 2765.435575 5292.074447 2052.164785 6609.376405 2246.826829 6727.100612 8639.600139 10568.36791 5337.503199 97885.79916 7859.331273 205179.9565 86784.8037 4102.534464 15387.32811 113571.5959 19138.6058 4389.541868 1646.177033 4532.474928 746294.7996 1249.408307 748597.2215 3085.657436 7523.33965 10160.85704 4334.233598 4774.569882 5109.348141 2796.498957 2449.605279 58791.58081 1398.194137 2822.605463 44616.6207 10708.8006 4304.637702 4055.826783 5039.911905
10-Nitrolinoleate 12056.94157 14928.29602 19117.92931 24020.73831 15463.29903 30995.38571 76966.90627 60563.46088 82274.30511 65622.11873 25162.77455 16241.19582 30487.70704 18243.38482 30988.11092 94898.36305 77032.84079 114998.2262 99983.99512 114698.9372 11528.98385 15385.41495 9038.448074 15971.82332 8926.657034 41225.32621 21083.98783 25007.47973 22891.07087 42181.21484 40657.5149 20265.37417 31890.13402 19104.88937 16223.33581 10486183.98 8961758.994 11487353.91 11980618.86 11473603.05
10-Nitrooleate 9421.585656 9135.342035 6368.550535 10119.38494 5466.4079 13497.69817 5753.876204 11506.58789 6436.171355 7680.029906 7569.736022 10424.87273 10543.28506 8464.656054 7100.685697 9493.40252 12401.54113 7028.647095 6738.957284 13391.51157 5220.118987 7911.287353 5136.956448 10560.50917 4040.16997 7648.868943 16431.97578 10634.81889 8326.105807 7754.102912 7203.182982 8219.754415 6331.10481 6051.545394 12021.97624 177571.477 160941.0953 167361.8173 248889.5831 185130.6767
11-alpha-Hydroxy-17-methyltestosterone 28195.58303 20779.81209 34393.39471 34942.31086 38343.10356 8257.486136 23956.70309 20557.20004 40647.35969 17017.95743 50921.05399 42194.72805 35936.41208 43710.12033 25247.3684 85277.68147 39141.70245 76751.49523 59212.21487 63954.40243 7049.746781 8084.861738 11199.56117 7786.281239 9902.374411 10467.78968 11421.52129 14902.00511 11087.45237 11051.67546 17639.40068 14071.21871 22505.63218 14973.46902 9534.457775 145832.8745 95401.76397 147254.9258 305751.1247 180780.0464
12-Aminododecanoic acid 2303.136963 2187.187879 2965.164931 1722.683541 1737.152532 1625.521073 2045.596606 1345.566312 2083.734492 1923.784709 2187.111118 4814.198289 2736.680996 3179.190598 2082.471166 3158.439951 1403.437713 3598.108557 2968.755408 4840.145319 1554.456641 3475.90524 677.6995888 3440.57239 1034.859851 3245.204495 2186.705103 2107.814477 1096.140012 2175.149856 1600.424127 1312.944659 2371.396568 1977.240713 1953.405925 94359.32013 97199.69043 113865.4819 108086.8917 113682.7214
12-Oxo phytodienoic acid 9951.299211 11251.57678 10311.33729 15223.63787 12559.71313 8906.613708 9846.631529 14047.61391 8734.570549 10578.51683 29029.85053 20879.68566 15116.13767 16759.10607 26673.45225 67059.88303 48578.9512 75570.73941 34686.47577 44726.55465 8246.515741 10683.48011 2321.611702 14379.75012 7668.154341 10792.58724 8359.965933 9138.343513 8139.269945 6453.340524 12793.23745 7066.212495 6987.087658 3662.418068 11322.82621 556767.2842 409382.3832 549903.7911 658927.917 606693.3153
"13,14-Dihydro-15-keto Prostaglandin A2" 69502.89837 45843.38334 52512.62713 74116.87897 42679.01334 24957.40202 102942.9293 47339.61775 91906.56437 90800.77886 41528.31637 39429.96038 72635.49113 71374.87499 69538.37726 157016.1567 95458.10451 154652.3093 129174.1622 144962.7079 8283.548013 16308.0492 13519.19732 13531.77014 14098.38505 17125.77594 16317.0866 19991.15664 11886.9997 23632.28799 15324.25066 14161.6636 16647.72734 17085.49516 13612.52596 670938.8574 217790.0872 766145.6346 382865.9004 770797.8987
"15(R),19(R)-hydroxy Prostaglandin E1" 17994.12376 14997.21297 19001.37817 10239.8066 15993.89497 11413.69387 19933.92076 8856.114646 41083.60396 17702.62528 33787.93404 28946.18469 24180.13738 35241.60145 17139.39038 124654.4151 100255.363 94681.58977 100268.6813 87400.76693 7261.992167 12698.84153 14777.08201 11545.93226 8888.781494 6431.742258 21994.54091 13895.00343 14999.58482 13026.95211 7795.297274 16593.95542 10038.23606 7646.945514 9425.554949 566799.2736 517593.9461 595929.6316 381175.1021 658969.6789
"2-(3-{[3-(Tetrahydro-2H-pyran-4-ylamino)-3-oxetanyl]methyl}-1,2-oxazol-5-yl)ethanol" 6843.654523 6635.732786 4625.989856 4113.293487 3970.691188 9804.462486 2813.570988 5648.01239 48755.3572 5578.622677 5498.50737 5696.163548 5154.248868 4770.689151 3812.956419 5493.164162 3930.349708 5105.471015 4895.046033 4513.082722 14626.73424 5063.620919 3731.384133 5328.79895 2227.844933 4412.150286 4582.29129 4608.349987 5122.367006 4432.043608 5139.876544 5970.667946 6360.939592 4395.723556 6273.294229 7263.093865 7618.93094 7422.041357 11713.08624 7458.829095
"2,2,6,6-Tetramethyl-4-piperidinol" 71726.42596 296021.5544 52897.52809 118110.744 78772.86393 33339.00776 42385.03397 39232.97176 62676.01464 48253.97668 66070.30521 55367.10943 26273.33116 71565.20024 35215.9819 25094.10148 28472.32453 27162.85024 23195.64518 23091.28328 33970.066 36448.75953 7434.058585 37629.54699 6663.745887 25186.9694 36724.21022 31832.59598 35660.27971 42396.26456 35548.82015 51348.02872 46740.40306 52118.69122 37470.94821 26881.65617 18254.79171 22968.70701 22570.0166 22377.77643
"2,3-Dinor-8-epi-prostaglandin F2alpha" 5163.625882 3268.248024 3832.101044 4622.919351 4605.043179 1669.140038 5785.12957 2088.599436 1218.154226 3093.616439 16673.96474 10595.74119 5361.545292 5721.005426 10804.85446 30534.75342 25569.00789 31682.30284 18243.89944 17035.05038 2390.461432 2439.977522 816.9165781 2123.907405 647.7995449 1249.76597 2449.731945 1397.220424 1418.137496 2155.616975 2946.665962 1562.59939 1577.974649 1509.038102 806.6091425 137289.3782 87717.40026 166421.5058 54540.08493 179639.4489
"2,4-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" 19698.95672 24730.81605 36548.80971 41860.85819 50023.65969 24044.73234 45580.52144 31039.77345 42534.5915 31645.6232 39540.22317 3372.895368 61190.40558 48555.4359 15842.79018 24400.98755 21106.31838 23060.68453 19290.55444 29237.21113 21260.56714 17128.62542 341.1358329 46267.53329 596.7210257 14320.00961 16049.22865 18141.44564 33626.85345 26303.40276 28470.43331 27113.65037 49007.0145 33642.50714 13316.93575 36020.15757 29500.80613 40954.23551 10895.2373 25582.46121
"2,6,10-Trimethyl-2,6,10-triazaundecane" 16159.44449 8370.609298 69275.08929 4793.613361 6548.124133 6308.032296 7836.86184 38787.45921 12931.08081 20789.97762 42432.16831 28402.95575 22302.69361 35627.97039 5871.852481 17091.2899 41100.55896 18401.51897 11732.52439 12692.31952 4869.458136 4643.034071 1493.99084 2850.652848 3216.947124 8806.149404 9814.876376 19177.15734 59559.18556 27691.45954 26079.4309 4182.205495 5393.598938 87709.4155 4374.306137 9587.019354 6626.563527 12410.62852 199525.4876 12058.91665
2-Aminonicotinic acid 386558.7978 302841.9905 416485.7151 321933.3266 549715.6371 264969.5913 210735.6398 231207.801 365878.6859 268410.5502 1216202.952 1470574.748 815157.6306 908404.9274 911617.7911 1005189.219 801833.1047 1308258.037 1050395.547 1474166.323 119437.2237 325843.1504 159976.4894 350106.1658 1586.737268 117127.3752 363226.7762 150181.8552 275450.1883 178937.1888 692754.6184 727738.7126 1137498.316 599694.0437 433527.1925 322521.2855 430916.7494 372443.3937 465595.2799 361779.9845
"2-Methoxy-N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide" 23661.38739 31149.51099 32080.99986 27535.45301 29001.0832 15783.59776 19961.59305 24443.21489 12442.03783 23362.26143 18555.73211 23627.23528 19481.83599 22646.10953 18585.14146 25319.53991 22126.00378 20840.4064 25214.16543 29018.39519 14784.52314 21630.0652 22560.10138 22335.05735 19619.0406 16233.66746 31596.38521 29317.077 25108.0445 23000.94279 16606.49072 21267.60344 26182.88375 25587.55064 20329.44428 2967281.238 2430491.714 3394379.14 2975876.625 3115450.107
2-Naphthylamine 1503.781119 1283.603446 1270.865017 945.9116228 788.2608573 4644.039562 18885.76491 13696.64942 24378.79981 15731.82099 1491.014 1770.716886 1477.971262 2236.514528 873.6787501 1349.044254 1241.233909 859.1500462 1460.215549 1131.907493 3025.319281 5293.480282 549.1516321 6149.651568 806.685598 126664.8819 179186.7756 140427.1236 93402.56721 150116.5541 3253.641509 3477.467244 2738.691116 2184.818214 2477.952952 20344.78933 13845.3789 16050.30041 23116.44803 25339.09264
2-Phenylacetohydrazide 9031.675698 5880.6139 9466.658054 8086.242806 6213.948234 4149.896936 7829.596223 9116.821721 11102.59935 8988.392216 27613.37121 25567.03995 36371.82709 38856.78305 13835.20556 11199.33605 15577.54706 12630.9753 17504.30532 26480.04849 60731.4048 86712.63239 41729.86486 98792.06442 63322.97433 14029.00587 15469.4793 15402.33071 14826.62252 13876.38517 35922.80191 43006.66911 40158.65457 42331.27108 33165.30101 1875.826089 1881.142174 2849.021466 3154.636262 2395.044569
"3-(4-Butylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2(3H)-one" 3654.001775 3037.497287 2884.187332 2440.444311 2805.683484 2640.438475 2841.879475 2015.938763 3493.48643 2809.218504 3503.929394 3773.802295 3609.118315 2448.715346 3172.010629 2884.494825 2392.958059 3251.047623 3132.287131 2960.52367 2743.620984 3137.16274 2465.927693 3916.828191 2205.4676 2667.849357 4208.267252 2449.219004 3149.412074 4029.433349 211545.6776 357235.7941 308481.9995 305428.4909 188971.9926 3533.384716 3874.575004 2582.350255 4953.981558 4179.006401
4-Acetamidobutanoic acid 56536.33376 29734.6246 48004.02854 50237.29197 34107.18151 54208.59908 167462.4387 60608.88918 254261.9566 86957.80192 164303.9971 89307.64748 82754.29192 118603.745 69483.55165 76334.77781 61367.8115 89085.57014 81222.72112 92007.41883 1960.428352 5575.48009 1677.813647 7186.077341 2429.116784 59512.4284 80210.75304 62698.70804 65634.90429 70483.33495 61725.35151 101321.8933 66419.47062 86068.95405 36581.66435 25855.82029 14569.6242 26766.25678 36668.10645 24965.6071
4-Guanidinobutyric acid 59687.18389 35057.96776 60987.64402 38400.68967 48962.4449 35036.6196 43231.9782 32167.37707 221884.8544 49855.55648 84243.48229 81969.78518 53665.71342 84311.30637 84845.1564 79299.17736 92420.49406 85989.06823 78399.52078 89885.97841 17807.65691 41170.02079 49324.31023 42199.95582 59877.57306 115907.3398 742343.4103 147228.9143 268856.5043 209953.7424 62855.70036 107684.4943 239067.2565 54292.91936 91327.81681 61802.11666 58169.2355 84072.07359 135682.718 82723.52261
4-Piperidinecarboxamide 20988.61136 10185.206 18720.37009 10881.81684 14489.92378 10986.1854 22161.53555 16427.1496 24410.71527 18596.93847 42312.12922 42944.68673 43274.78612 64227.70253 18627.49747 22107.05861 22729.93249 25095.2585 32412.54221 38824.11173 54794.56712 79889.12213 42508.70958 92220.37601 88308.45159 23175.96978 46931.40515 27612.84196 31927.8098 43856.23344 56823.2819 104777.4751 108141.0084 79465.96195 49125.2116 2945.49795 3688.903811 5031.369031 16338.39884 9032.097928
"5(Z),8(Z),11(Z)-Eicosatrienoic acid ethanolamide" 1334.181458 1177.601717 2450.072727 1405.390135 1203.35053 2035.868881 2181.677053 2664.510326 1213.831866 1158.301733 2882.716957 2368.915469 1784.170163 2290.844799 1324.851835 1456.746995 1454.630279 2349.10974 1187.571701 1491.614998 1800.320275 1956.360853 615.2416681 2444.847017 733.5440991 12393.33751 2504.072036 7754.299344 6238.374233 10946.30822 2533.931467 1182.079332 1932.170943 957.9513923 2557.586794 92210.872 46623.63777 32072.97271 98561.77116 45445.38754
"6-Hydroxy-1-(hydroxymethyl)-5-{2-[(4-methoxybenzyl)amino]-2-oxoethyl}-1,4a-dimethyldecahydro-2-naphthalenyl propylcarbamate" 16141.08862 17284.1274 46671.54287 8513.2561 8046.65691 33203.96201 5026.64662 82452.99455 20395.61232 16943.62669 39161.75659 38296.10927 25753.16577 21698.36853 16844.32295 113381.1119 19682.76597 127779.4624 8293.818488 7542.083225 6950.634852 16016.06292 162182.3369 18438.57959 208783.3794 16689.84707 9782.67783 29760.34939 188369.3203 10299.05187 59393.97712 30738.74149 165653.8269 40706.4823 9021.435058 78796.88596 72654.55431 12944.74858 57796.53656 13868.82508
6-Ketoprostaglandin F1alpha 81559.33266 57989.78757 78123.98179 77800.74331 61272.09645 8607.526052 59967.78615 33811.18846 57567.77188 47116.40208 123096.2582 93722.71217 79718.04437 105234.6028 174070.4896 289397.4529 251675.1294 309217.8113 164159.5269 334713.9235 2538.35297 3401.35766 5935.991759 4485.688469 5098.853403 4403.872049 4934.702208 6269.377371 4664.568459 9577.321497 3711.459541 5919.859746 9468.276255 6299.442735 4664.111145 585223.1077 505560.3065 383339.9939 388739.1421 379713.9571
6-Methylnicotinamide 202239.4168 113507.1679 183449.0898 97301.22096 137329.5914 55553.06275 113786.3207 85154.77276 148909.1322 108367.6663 185152.8504 164984.1711 140480.1648 170505.9293 61401.70886 88706.40129 61136.2172 97269.88601 84654.00353 104318.4897 478.1072102 1457.599654 975.7726771 1049.992671 1201.82344 1447.334573 1532.997413 2079.236988 1002.002432 2369.500866 1993.673342 1911.703812 4146.007094 2021.121518 3354.636769 1149.867865 506.7492258 1741.729528 1168.835705 977.8226894
"8-Bromo-2-(3-pyridinylcarbonyl)-1,3,4,12a-tetrahydropyrazino[2,1-c][1,4]benzodiazepine-6,12(2H,11H)-dione" 1741.280775 2485.025554 222672.7614 1795.222354 1805.233645 5901.640991 3065.28034 263904.0466 2194.979933 105726.4573 165190.0107 168130.7556 118918.5337 143218.401 1845.264869 4387.87551 3959.683141 2611.026813 3269.044082 3811.731691 2522.806096 221506.8752 1029.312592 124477.6234 1438.380678 2023.255182 2827.429912 169213.5027 162290.259 2009.730057 164924.1744 1473.847082 3060.153312 209009.0675 1820.238837 5191.424736 3434.351965 2430.338988 7722.648712 5171.804203
9-Nitrooleate 9208.189127 10391.28143 5435.50417 11984.99266 9409.540779 4583.541874 9457.451147 7602.416766 19242.32878 6206.932108 3169.603309 4739.151516 9424.142343 7701.901198 6055.231487 14010.77682 6003.232706 5714.208905 10345.84943 6036.496239 4710.670625 10037.11961 10270.25063 9275.390159 8224.236071 3532.038772 2674.615792 6279.631541 10864.75371 9896.404935 4240.053315 5468.407161 5529.327442 10382.0949 7248.653184 132387.6037 130602.5207 162588.5284 195536.7723 106452.0774
"9-Oxo-10(E),12(E)-octadecadienoic acid" 156974.994 107534.7664 180618.6701 147573.433 172257.8794 131610.0955 611984.3429 315171.4977 483726.0539 329690.6571 425694.0311 384594.1663 419848.3474 365398.1595 153114.3852 735136.637 438452.5324 514307.9991 568246.8281 749977.3559 10609.01094 13213.42339 14949.48064 19806.02654 16751.83672 39500.97606 49861.77842 27017.03953 43530.52182 40084.33242 18166.89244 29445.5177 22181.05132 19794.75163 12788.79379 10097420.36 8738714.485 7806359.228 14569401.46 11219131.92
9-Oxo-ODE 157373.1983 126933.0704 151398.4048 148389.643 159942.5049 99782.10552 452913.8124 267522.9317 753205.0415 416567.5369 115891.2099 573659.655 325206.4662 646834.0628 171192.8307 934529.3492 740602.2195 741056.6671 739685.1202 933767.8501 37001.65646 44081.1689 63104.78341 54253.62288 78934.68766 74771.21178 67032.11517 68446.01403 54016.01061 74405.10651 43639.6673 75759.48035 57435.30245 63099.25976 39293.77776 2924906.545 1413231.916 3067603.865 4671163.742 2546055.15
"9S,13R-12-Oxophytodienoic acid" 24811.48475 20998.99348 29452.86236 29017.23403 37278.06326 28956.2466 60663.06485 31484.55518 64233.46891 57299.30089 82904.12879 76539.36719 73570.34397 100092.2488 69006.38297 209456.9408 117223.7559 171300.2902 173347.2818 191777.4025 15176.93569 18300.8932 12344.82942 20662.71549 12414.39594 27576.06776 19604.55514 23947.08641 18825.6917 16538.46773 17214.0934 19753.22687 14799.64736 14542.71539 26330.22729 571943.4296 497439.1652 623510.1641 350767.9424 930860.9691
Acetophenone 3216.689391 3240.969758 3119.747241 2992.319315 3276.492951 6415.523261 18975.85004 12675.89274 200235.4216 12653.16635 9543.821586 11489.97315 10577.86024 12918.99384 5716.463235 4009.273487 4843.832739 4265.442233 7114.026535 6168.505905 2205.401983 5231.41744 1061.752615 7474.169109 1340.635111 22171.52209 32399.09249 22369.35866 20036.60035 23716.65492 24316.71793 31114.32597 33061.54799 25285.1506 18769.28261 304109.5218 246147.7976 321164.2968 402515.5084 382658.7428
Acetylarginine 78896.06558 100448.9543 154340.4623 138104.588 119235.6297 45749.62204 127707.9444 105751.0272 70725.48374 101596.0463 132603.7126 136569.6177 166064.0068 206601.7899 103329.6636 108811.7899 117182.3349 125671.9274 162197.3848 180675.2784 7271.018365 27608.5272 1942.455179 34371.42938 6714.094409 158038.3563 115693.3119 162073.2186 69630.39816 111503.3367 175244.217 278601.1451 223807.2032 210510.6364 104350.7909 47749.70734 27414.38536 39253.721 41310.78829 44420.57708
Acetylcholine 524140.2399 398084.7646 650053.9001 493984.4968 437552.76 86252.33172 183918.9422 131411.2226 370177.5978 214247.8146 108180.554 118341.5516 72959.02032 93576.88974 51010.29096 61802.65763 54713.98979 71196.66976 53670.87317 60598.75356 98467.01151 268180.6903 179141.6162 293600.4802 234294.6182 490995.6751 800388.6302 571381.1958 594462.9121 548592.1341 110164.7786 93860.65534 143888.0063 78178.76627 69600.92974 878485.1584 687439.8913 1004094.183 1294797.365 175147.4207
Acetyl-L-carnitine 548334.4649 389235.2526 689541.2229 545802.6095 454807.9621 2006.968896 5748.351849 4881.04729 5348.661651 3435.870156 355785.387 439369.543 258489.1497 305766.5177 87593.26352 47968.06848 31614.31048 58373.83225 45700.53003 53956.66903 10489.91028 26786.11957 16066.17318 26127.29076 16784.75319 191593.2912 222504.2873 186724.218 130503.0644 128062.6268 116694.2128 94662.99338 119293.3598 86529.13936 57704.8075 186515.8911 125981.6765 179595.053 222418.5524 228575.0895
Acetyl-beta-methylcholine 144194.7733 126745.569 162382.1445 186431.2653 141352.7991 71847.82131 149225.3825 114737.52 215806.9532 142520.0771 66985.26533 111146.4133 45482.76576 54442.16139 35241.85833 44782.36256 32610.51267 52102.63046 37286.0964 45542.52837 148002.7559 317247.2148 186319.1222 327074.9628 161548.0086 324301.0695 325812.3489 324700.3077 239234.4439 240470.5003 131858.7194 157655.8105 151679.2289 123570.2197 91946.82668 150404.3612 97834.38801 171966.1328 210649.4147 198920.8294
Adenine 68368.72837 44024.89507 66696.39471 58981.59758 29573.63819 256098.2982 479440.7596 346233.5515 3423315.604 367889.5029 343431.42 316164.0212 376555.3431 527831.3244 184116.3328 144884.2598 157370.4367 166867.374 219415.0548 239389.3076 22921.45734 56539.0027 1997.512793 68233.47725 3949.255698 69316.42864 115335.5529 60226.99045 49433.72627 65684.96171 125459.0588 160753.3201 161200.284 141481.2826 97929.92851 25501.90388 18937.36209 25683.3157 31640.27762 28864.73747
Adenosine 24369.84524 10038.47247 21904.62245 31708.16967 7184.268288 3066.814199 4494.433751 5987.525296 33737.76634 3366.41062 20779.29625 48616.59361 20747.1941 19863.32153 6044.708515 31849.96819 20169.63197 20679.58325 29387.53063 23174.64018 216451.0768 246196.5201 12198.34166 286193.1636 88530.10163 51177.16521 73206.90094 48446.09729 39551.64122 55009.27912 35148.30186 40401.39581 47454.13234 41610.99368 24226.28278 32508.55456 25163.29893 34889.49972 46702.71235 38021.67711
Alanyltyrosine 6031.668828 2141.687102 5174.938545 712.3472182 3687.298174 3308.667847 4302.507412 1546.538844 5862.01666 4826.859648 5588.746894 5974.75689 6664.05717 6266.821034 55250.75903 129879.0972 136339.0725 146997.4775 109097.2498 100951.023 797.1290441 1355.554146 721.7031128 1172.8243 1073.318433 31077.06473 81321.98715 42533.83787 44646.45051 53722.05234 4864.623262 6727.183129 8019.928448 6350.671615 3291.181672 4030.367663 1731.934409 2794.725987 3654.528164 2487.243239
Amphetamine 20503.1651 14067.59474 15519.2078 5635.843077 23541.59019 13138.20142 12579.41243 3481.045581 3555.334845 6873.974117 3715.015683 14440.66818 6232.054395 71961.16689 4354.853908 9323.826029 10289.25277 11797.94813 8685.230804 10118.03216 7681.176475 4422.797181 2278.280605 7932.84431 1897.738509 4892.212067 5229.769333 15157.73009 12297.55463 7164.591437 4940.90162 11685.68927 11530.80491 7243.42236 12146.48877 7847.332808 12322.60517 14010.38044 6664.910673 14821.31661
Betaine 1358776.661 842665.4938 1234815.961 824578.8918 1649969.477 2170361.687 5244960.263 4732181.078 6828652.892 5268403.498 998751.8179 4503522.8 700834.1914 887613.9452 483472.6552 673015.597 204636.6399 1489061.038 306480.6127 360038.9391 1724650.858 10894953.57 8050305.721 11156946.39 9674920.175 9385123.3 9569136.312 11326700.29 9264600.737 8591143.175 7625634.88 7064831.574 7257323.407 6365674.932 4739971.967 558042.928 2414783.773 242587.9763 2629895.342 2691948.167
Bis(2-ethylhexyl) amine 6437.953035 30645.70737 23778.60295 2913.486765 29227.26102 14906.11609 40895.76377 30456.01344 78233.73505 160492.7031 55400.16053 50295.72812 113296.3592 68019.47294 4034.998632 11151.11448 87428.40947 14859.15127 14604.79325 24884.20993 3901.500465 45911.10112 10719.84565 78183.90851 18993.15694 43812.49686 9288.505873 20807.9 21944.00138 3974.13696 80293.99273 10043.17846 7163.043285 264629.5747 2026.444195 279580.7454 4938.048742 14083.69989 5529.157841 29691.47013
Bis(4-ethylbenzylidene)sorbitol 5682.73752 5510.086395 117320.0046 6103.623165 3297.126663 8141.291564 3470.51647 4689.917034 3211.624365 4632.298181 4565.77316 5431.32061 4385.400356 3961.417711 3166.149085 4561.336342 7246.676567 4239.409163 4064.679429 3747.51011 3148.574679 4204.65827 1516.80558 6369.692312 2295.82216 4613.503089 4960.156891 5175.741084 4253.439019 22063.32354 3977.406739 4957.839214 3818.678529 3650.059058 5209.129767 5963.673043 6326.500639 6163.010239 9199.500136 6193.557523
Cafestol 8546.254125 9227.47445 11632.91369 12018.19716 4811.274003 4859.686206 66704.18003 25311.63959 21663.93893 16098.02006 14431.10385 5740.290503 15302.32957 12115.84087 12590.24337 26686.03891 18932.54196 27729.01876 27807.8354 27502.13874 2072.060272 1387.933304 880.2017673 2018.658519 2650.420382 2596.09428 886.581239 1766.222059 2975.711738 3405.304486 1648.613005 2353.459557 1711.918855 1323.934798 2703.368826 307433.6444 457173.1344 539835.536 560581.9417 423839.3295
Caffeine 1502.007549 1682.21184 1566.462708 1282.806834 1065.310905 1228.387668 1601.219539 1455.438022 962.7497409 1642.809668 1781.635611 1574.648596 1766.274014 1893.958588 1450.509492 1156.299311 1571.695355 1069.655238 1385.479469 1495.326418 1321.938558 1553.686269 865.8398491 1247.505495 1128.671882 800.1743348 1485.819875 1258.819887 996.1814721 708.6537892 1095.111846 1593.832031 1275.260845 785.93967 600.2533742 112695.3896 77172.04498 130077.7846 154755.6275 134118.3822
Caprolactam 113278.6996 268971.7582 86385.16559 57169.61638 275682.4279 118435.6205 123536.383 83988.78758 36540.47919 86168.40984 156058.5377 296793.6063 174071.2493 147120.3582 83554.74122 803494.1332 122597.1952 830767.6684 163885.7977 176667.9285 50918.42468 56827.77557 23636.13991 56616.17737 31868.10884 93784.48765 53374.3889 77898.94332 47720.65429 85315.47746 100533.4603 48076.12424 47648.34027 109617.187 28705.90442 248523.9254 31572.53795 50222.40914 50487.06844 52921.96525
Choline 16813217.01 12902046.24 17082337.47 12880588.46 13673405.32 6855521.529 11808016.87 2000126.585 12292214.7 3894670.237 16551277.6 14004632.68 14879011.94 16416443.07 1548810.497 15757498.11 16849571.08 18059376.65 18549543.46 19615471.17 514718.7525 644223.0773 187246.7506 1396687.783 28433.02561 2664281.742 2907337.899 2700035.081 2194047.811 2474717.139 2240730.663 2419527.837 2382469.257 285908.6423 1489147.754 1173982.526 943511.0824 1110637.784 1396934.395 1324071.553
Coniine 14373.85658 38062.95573 6277.306945 7118.438908 18086.21677 3372.927167 5612.401676 4763.762839 28436.0648 30922.5047 18814.42928 2227.139599 20951.62483 1063.578701 5643.443656 7497.094637 6688.215312 9060.127314 1140.928585 5743.854728 11181.64038 12389.90679 251.6130182 19896.89232 566.6043895 16203.26994 6399.336578 817.9716645 4828.57329 692.9882038 7934.091851 12900.50665 52777.93973 8228.082689 4661.513251 10011.22259 23582.79661 458.6222494 11846.63007 727.2923719
Coumatetralyl 76047.24293 31493.12341 55557.07469 52924.77086 39652.83151 23756.48245 60643.82532 35678.55218 68103.89006 48112.37354 92153.47835 83919.81586 136245.5429 163758.4868 49380.29977 61467.13706 64959.84339 67059.32387 96254.48218 91885.37656 1810.760547 10435.59329 1545.564784 10018.14184 2023.737596 82860.41703 162894.5903 81396.49488 77981.75714 116127.0294 75640.85902 100862.3853 145564.8672 88448.97651 65106.5532 20722.49408 17343.61803 29918.55831 42316.28057 30488.57979
Creatine 1047657.335 795002.4454 1239246.485 1099213.683 1018331.61 320263.8819 399936.9145 330858.7071 1522835.42 533200.5158 215515.4128 205601.7548 136361.8888 152459.8456 278925.5053 465307.9092 452855.5166 574674.0304 396138.7472 494089.5645 1339.954779 1119.83549 1054.202365 995.1476627 1615.748025 1080.894503 14292.65749 1266.869228 1796.048321 1321.654176 1719.940197 1281.969544 2820.761035 1627.729871 877.2601126 14387.18903 12135.20888 16954.24181 27621.17055 15202.80586
Creatinine 7521037.228 5359109.072 7585635.779 6474744.602 6774095.98 1928261.206 3762316.042 2881555.345 4137743.496 3113239.311 3100890.623 3039866.653 2753386.935 3212748.291 3078355.544 6049243.181 5222804.968 6183259.109 5773339.752 6839078.424 44669.50146 106725.6467 6804.635567 117428.9482 14093.58132 145776.0171 299812.2699 152856.432 136673.2946 154011.771 300877.6041 400023.7998 397917.3416 317183.7928 242794.746 180061.6799 150478.7637 202457.9774 284056.1692 234388.7213
CUDA 1651.857839 1079.997923 781.7711212 896.0686555 1453.31877 787.9288895 3681.288464 2345.159919 4454.083785 2734.749573 14763.94313 10716.6983 7535.258292 9581.103315 11157.66425 42762.42042 32632.73731 51969.96247 35467.47675 44339.28508 765.6224161 1147.348515 1026.297955 1289.974303 1081.762916 1490.654241 2462.332208 1786.583257 1929.122841 1588.55407 1644.013603 781.5248654 2054.014037 864.2980662 971.4750272 318001.9512 228159.6795 203836.4965 348298.8217 125098.3973
Cyclo(leucylprolyl) 1580.131446 1430.000643 1108.935847 1085.322619 1208.722527 1813.141443 3132.506306 5420.810861 4526.630734 2101.783691 4349.668869 2729.297726 2072.1567 2297.617272 4053.5157 4129.204603 8531.370174 5405.891283 3052.356913 6168.950291 84831.53996 136296.5906 17817.00633 156115.0832 9053.466018 1655.607294 3628.728642 1286.255852 1797.674531 2457.504021 2051.93742 2113.261477 2313.124416 3071.560287 977.9816036 43346.96645 31712.17086 87887.25803 64822.68935 88470.49511
Cytosine 10973.97932 6411.82673 9004.584582 9324.542297 7591.03215 3381.316881 8892.230269 6741.576243 98110.98599 7249.398093 60309.05545 61731.17968 69316.65063 88542.75635 59479.38526 121780.5549 108474.5426 130819.2922 141814.8286 159788.7347 3154.507353 12536.78119 1260.927665 12142.58731 1291.841646 31209.54728 42459.58298 32520.34716 24479.37475 24277.46143 42908.84948 50499.95685 54091.29455 46042.67073 26348.61203 68061.85135 60141.19831 84271.85658 95623.08262 94249.38742
D-(+)-Maltose 219503.9638 954.5448447 774.2186904 712.9219325 2907.542227 468.1338305 439.7782272 36814.97193 10542.18303 655.0275092 854.7639147 1738.433274 6505.269369 5931.238329 758.7506673 743.2679782 705.6327353 1034.98122 380955.2183 141710.9754 139718.283 105106.9572 95013.71343 122139.4636 146943.3233 6732.108161 12263.00978 5984.065716 8558.066869 4600.382666 22006.32705 20468.14218 27937.97233 18412.85724 13706.38977 6156.681217 3347.987959 4111.744637 9568.895883 111800.5809
D-(+)-Proline 77087.41609 136420.2932 236271.5342 184709.2496 149207.3443 155234.1817 254286.4668 233955.9568 547374.3109 297817.7504 822880.3804 815165.5027 742008.4684 660191.5451 542940.2289 511093.7886 542791.5697 660665.361 711753.3638 653236.5211 14366.03886 60659.13497 23528.07847 65310.38251 31026.04302 104376.5375 232151.5569 116394.5907 143302.7912 118830.6724 203313.3133 250590.8924 312702.8716 178226.0924 147534.6473 74748.34664 58687.11401 81735.78656 97187.76135 89245.31449
Desthiobiotin 17928.30733 11412.09075 16700.50949 10921.30526 10634.84052 1856.469239 3389.858147 890.1656813 1418.988411 1651.120927 8994.142437 6924.259042 5848.817224 8624.195207 43364.72087 151629.8173 118054.7369 153489.4303 129170.7943 112937.7191 1247.579801 1000.531232 836.4774779 1472.292949 864.3458309 1518.452448 1745.165293 1165.162949 1107.591399 1664.356561 1743.301129 3184.54166 2870.00359 2061.453986 2414.612626 1443.255626 641.7093988 1400.241085 881.6453814 1371.765024
Dextromethorphan 6859.395516 6650.995542 7563.118772 7367.42903 4284.132426 9827.013593 6597.548445 8377.383621 14703.77077 5994.232776 4000.815394 7589.839746 7676.049964 6162.701896 5169.661819 8614.43843 6337.038761 7859.166569 4906.30506 7286.156906 11243.60233 5759.821221 2609.964985 7688.590003 52374.56616 9173.422193 13182.14269 7742.691273 6757.553903 11605.18997 5902.816778 4624.87082 6303.783898 5164.071438 8752.612666 7198.501072 9957.981682 8219.517093 7144.4772 6931.314096
Didecyldimethylammonium 404509.9742 267514.2554 852000.1754 267875.934 265374.8972 755303.2261 214012.984 714247.7815 33769.9833 266621.2886 784045.5987 2760233.757 675789.4685 1046518.253 280941.5105 521086.0035 568806.2754 500474.5601 217908.8401 261372.5856 290077.0163 241848.7206 332909.3395 329372.956 430579.4136 2479576.825 155975.0042 408155.9149 1096677.695 337848.8044 360968.0699 177223.42 230940.1437 469083.2355 199031.7968 264851.6238 301418.9199 201410.4815 545024.9246 135848.6372
DL-Carnitine 6357569.28 4677644.198 8237332.588 4736531.919 4760470.917 890457.1695 1610612.892 1436726.833 2647002.052 1903018.705 2680846.189 2331817.267 1783709.542 2046938.506 991778.5745 740195.6891 652424.6309 913876.5888 639746.6829 853441.8249 162442.6291 461358.9837 270102.4565 488966.1583 451173.782 1837983.879 2276334.29 2423939.392 2389609.76 2009470.008 383094.6518 312331.5342 416566.0288 303359.7148 205803.3462 401295.6846 378305.5648 473926.8227 574531.3522 542408.9349
DL-Metanephrine 561.8078516 860.0738089 505.2493432 465.0036654 830.7690328 548.5125207 546.2667974 615.5605568 1340.909653 466.7260562 2476.724872 567.5422286 482.4222797 709.4842483 750.9329448 1004.01096 2285.836855 2271.017057 664.4713098 2197.564613 899.8225258 811.9042839 1010.907254 768.6886372 2359.35446 25290.57609 60204.50523 25941.27382 539.3050145 468.9354696 523.0957018 8130.373943 1024.483831 456.6281575 5828.293511 19696.53391 18438.67933 26787.27071 2546.606325 30641.46042
DL-Stachydrine 102563.6881 65271.59401 94534.27055 55632.58138 53179.23944 82082.01956 151605.0361 144280.2309 172045.0396 164400.0129 56775.36943 48610.76925 40909.05372 45040.31195 56772.81075 234672.0519 147263.3076 254226.6637 314685.2092 399007.1198 289483.085 698039.1141 452971.4942 661370.9454 438898.4641 1916141.675 1399761.339 1760756.216 1491841.673 1480951.953 554937.9694 3771255.56 3865587.887 3780509.454 2298016.972 6994808.737 7930850.236 8047359.275 8767215.687 8374853.262
D-Panthenol 118635.6218 85804.34584 129712.6394 142945.0116 620906.7826 32587.93394 96042.88302 58697.61912 101928.4403 57176.0099 247310.5939 650962.8504 144938.277 204430.7527 82021.32494 129958.8688 105102.991 149473.5949 169704.5962 174230.8232 3839.877561 18361.92612 3270.818369 22607.9358 2455.072398 4420.187319 15349.19729 12876.75156 6286.665494 9895.444802 76490.81099 89969.53866 165382.2521 64353.14567 43191.39598 14783.99022 12505.46081 15240.49641 23641.45636 20223.45507
Ecgonine 129246.8872 83408.0119 141939.2325 91259.24047 94957.71298 7681.579913 13692.96294 11813.98239 23751.76454 16410.14251 5886.756852 6423.028903 4415.193404 5204.205442 8967.344687 24846.72383 16865.79153 29105.45596 21029.24353 24502.31617 1147.499255 1660.644405 927.5242347 1599.295038 1233.371555 2269.73083 3039.950213 2663.937381 2093.691673 1825.454035 1064.989972 848.3339156 759.0393361 920.3522125 819.2973295 13122.18687 9113.411125 13221.85959 15074.70548 12759.02352
Erucamide 80854.81884 91919.54119 127570.2775 109213.0283 231572.2232 108837.1741 226944.7573 234627.2888 152239.5287 143309.0086 602073.9527 122026.9693 74743.53374 988918.3888 114716.3897 299957.086 978886.5137 321893.702 121779.9051 149191.8563 121858.6911 73061.32715 67931.98939 101485.5054 66433.52431 76214.9555 156248.9412 71091.84012 185406.9541 81400.51841 1490390.413 89890.72218 85849.88844 106760.7975 99755.80326 6650251.301 739875.074 3868324.671 555231.5672 130097.1975
Ethyl palmitoleate 10507.11127 14005.62721 11329.11512 8109.828718 9724.27934 31223.9491 110741.3091 73587.64674 175332.936 65100.85137 11594.95202 6952.266552 11207.80127 11683.48576 9337.98464 10129.84446 9572.764172 12503.37132 10906.13398 11052.60394 8823.215581 12400.87983 9138.21295 7693.272799 10024.82097 67104.95766 76115.41935 59722.11594 47852.3457 53906.75889 25810.1395 29130.77241 24034.45019 39520.20586 13144.4481 725383.6821 468617.8405 328928.1701 1139145.156 369967.5845
Glycylproline 3475.291363 6715.869824 10579.40142 9598.823128 3723.540605 5307.323271 10526.07723 6847.580003 37282.03764 11313.26481 13149.2006 17503.7435 21915.11691 25932.18926 19408.63658 13395.84558 21499.50658 14919.84005 13029.11533 16368.8206 599.906971 2890.711413 22670.95206 2588.077212 28033.18265 22057.09549 85574.82208 28773.33243 44278.78935 32532.80166 6933.442773 16044.89988 36843.35428 8439.551952 10862.33538 21098.33341 14506.93313 19483.62799 30987.17654 21422.87648
Guanine 65022.21764 56717.35037 81031.60407 67868.79788 12637.94899 13584.04908 21631.28568 16083.20519 99876.76187 18646.85623 38082.56782 39398.90182 32987.04395 45014.91297 22614.14419 26705.04931 33212.82602 33095.87346 29932.97094 29920.44797 13052.61592 48130.51583 14489.03513 51112.89781 18874.38592 10866.30166 69669.03276 12125.69091 41292.74817 12831.18814 30093.00657 40030.27126 59156.44912 41347.20227 21785.35558 7432.304256 6419.466069 8268.147647 10965.08256 6801.637377
Histamine 81360.61594 52346.58819 66373.53549 57774.81761 57793.15534 39901.79017 61947.81431 52669.56689 65512.19806 55370.19042 619491.3742 572806.9312 912374.0239 1175559.225 358550.8727 143923.5958 249302.3666 238306.7246 371736.3244 389917.1148 90787.74321 132881.1024 19326.50338 145421.2046 33966.48662 135791.5489 228073.8136 168145.1571 113391.7323 140000.9757 1090481.971 1183178.376 1292503.838 1615427.332 947549.5425 1646.358043 1331.650467 1285.292641 2528.527226 1802.054981
Hypoxanthine 3020801.622 2384940.447 3571949.767 3058410.048 502376.7847 2021231.957 2545305.743 2366443.872 4022122.82 2485909.744 2566955.346 2462029.12 2073448.355 2349654.363 1688709.049 2469952.404 1964335.275 2439926.332 2024155.685 2158086.543 37420.8816 77799.73456 10260.84434 74297.66095 6053.872679 214173.9446 289304.8616 186357.1024 165110.7018 187301.9413 110857.8073 124283.9002 134425.8467 117265.5805 81085.90866 157390.6994 124988.5009 175379.3982 218088.424 176185.8427
Irgafos 168 162161.0308 79443.83002 153369.3293 138774.9922 159259.6879 40279.21409 136303.8129 97342.56256 320684.6102 198537.8851 194643.6333 110826.4235 135462.2157 48768.97496 129367.5805 258323.2301 39399.74928 272364.0763 186730.9558 242106.3993 324199.9155 492417.4352 124829.4997 446384.3384 141621.0643 280533.6706 258048.4478 242107.2128 321353.313 372697.9846 77314.53677 633715.7176 346904.5957 268034.378 506072.0807 88115.03211 51668.83488 23690.85771 33061.48698 31468.42086
L-Alanyl-L-proline 8904.111062 13403.45539 21884.30385 17329.65476 12570.58526 10758.03753 16174.56738 11551.88925 38885.7582 20851.89802 45175.36726 34586.02318 29343.17187 43115.35089 25825.39126 24215.83046 39994.76145 30917.15291 27741.02222 33341.14386 1589.131228 5413.58708 563.6898893 7961.841505 2639.523 33358.55465 87966.83737 42526.00905 73649.58578 50564.43467 22603.48246 39874.23842 74504.02455 27457.00293 27458.25701 18454.26008 11912.42279 20923.98635 20701.67442 20995.1706
L-Norleucine 97172.76127 81150.99671 121093.4504 113864.5445 97258.56216 161615.9413 270493.6509 248264.6783 631894.3976 312889.4332 503862.3616 474260.0147 354627.4128 422299.2588 247406.2113 308483.2166 277763.8429 331010.0853 680314.1237 800452.5629 106813.2903 274625.6235 163419.9516 259656.7538 161604.5851 53140.71387 122194.475 51437.15644 57884.8898 55335.19887 98120.9274 103079.0064 129653.4261 89964.85876 55692.88083 139869.2769 129275.1604 136643.3813 193224.5869 137629.2912
L-Phenylalanine 100299.3273 64620.02646 100164.1415 95611.23803 86465.7837 144425.0385 258937.7358 216838.4106 674909.4597 267912.1453 323277.6909 286086.0814 236453.5811 291721.0596 184923.272 222268.0349 228412.044 265189.0271 231718.4654 256116.5053 7828.193174 19316.29474 17374.9885 21273.3055 22329.26746 31404.60833 66404.92594 40532.02691 40494.51152 39047.16785 30513.87615 38280.28694 46841.8758 25695.8098 17940.71285 219235.6073 150789.2134 209007.6789 254711.9652 189099.8924
Methylimidazoleacetic acid 443.8926249 463.0425027 623.2932242 366.9434525 305.0951341 455.7598048 699.3786326 589.2866544 684.7361304 581.9416904 886.5304312 541.6952889 461.3901261 522.1142782 3253.872995 3969.828704 7587.15499 5799.315459 11423.30472 12387.79872 1974.289338 3139.189498 612.0128015 3781.93187 1333.810419 10181.02675 9963.683989 10071.52439 11358.15024 9092.499945 134179.7054 130323.1882 171663.1932 111099.8056 91981.6955 608.3530174 831.3368699 698.5156848 883.8207928 366.9615652
"N,N-Diethylethanolamine" 1542.987491 1701.618964 1955.26657 1856.078539 1533.518273 1338.054257 2305.499804 1718.238234 2460.500409 1931.084971 1925.662331 1418.984428 1072.921325 1526.44782 1307.117274 1264.108795 1416.323133 1144.907395 978.5473305 1790.801166 8308.442973 15583.26741 3117.17776 17829.81166 3784.852432 25668.23733 19938.2743 22370.27479 17784.21956 22938.24678 78466.10119 93726.4748 89910.49855 88129.83927 43279.59977 72128.21534 70623.11273 90311.22723 104576.4999 105260.1379
"N,N-Diisopropylethylamine (DIPEA)" 633457.9455 491978.4629 559071.4696 444830.0551 856031.5575 324832.8632 260965.4109 566866.2747 358060.6182 394029.0936 439020.1889 571730.2439 287367.2145 556857.0894 249428.7343 414420.8492 452335.9781 419683.1098 458072.6656 654809.9288 917843.6339 606690.6735 548479.1429 777774.6066 732046.2304 378783.655 517963.9384 230398.2335 617797.6964 308730.3707 635767.4617 754416.1501 484198.1627 732326.8411 553602.1372 550732.0343 226763.3075 456979.2186 432952.9419 821510.5479
"N,N'-Diphenylguanidine" 5134.524292 8255.135645 5943.8461 59857.44725 8922.112983 4059.846682 4338.820258 16680.88623 22181.21295 3976.585215 20748.588 25660.80219 18101.86568 13427.14075 10890.15647 17216.19892 29461.6165 15385.25856 27500.63006 37618.67177 1615.215895 3597.746916 11180.60745 3927.80213 11736.21044 2910.921153 2029.363791 4258.209627 4474.429808 2796.76547 9897.786682 4619.881916 23463.66536 5839.829297 4054.951076 2873.987232 3779.021006 1766.791305 2199.912692 2091.184503
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-2-methoxyacetamide" 2648.61034 5281.963919 4272.566763 3058.472286 3667.332555 5967.570504 2554.864858 3450.365964 19798.02543 2588.020727 4372.822243 2564.465729 3157.11744 4406.211111 3521.648635 3769.021804 2693.898616 2822.765474 3682.662136 4168.285671 3125.448667 4676.763052 3446.308428 1988.527998 1367.984269 4075.064418 4232.206743 3740.015884 4536.262603 4857.476198 4747.192788 2299.318609 2687.969223 3412.62579 3856.204278 7288.247389 7036.848785 9277.883215 16279.53441 6888.978634
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-5-oxo-2-morpholinyl]phenyl}-3-methylbutanamide" 1709.211278 3893.730599 4250.260741 3127.406681 3294.835165 1896.53983 2222.74309 2060.874835 1311.856012 3076.635742 1948.507107 3034.010031 3657.059077 1484.044685 5132.05031 3734.632475 3466.586181 2313.526668 2398.496518 1693.451363 1976.754036 2197.315796 3508.093617 2550.999726 2034.814527 1979.585016 4783.300985 3802.488136 2940.04409 1129.398215 2890.316168 1979.760199 1579.0792 1515.574602 1157.607227 77421.35655 65571.79173 64395.18321 89688.58409 71855.1023
N6-Acetyl-L-lysine 546.0742056 637.7364356 676.4662762 354.3856361 403.4663861 21419.81673 28694.50362 21538.5642 117059.8074 42702.06747 572.2674304 564.1069933 785.8503535 956.8860217 1630.676524 3699.520576 3804.477791 3534.489955 3864.000261 4533.322768 37765.05928 92386.15405 59899.82103 99014.35182 89152.91318 5402.082123 887.7414824 7092.53851 7290.908175 506.2692564 10403.50338 7987.113796 11055.20896 7630.746673 5752.921296 607.637942 475.3854106 862.8375611 958.9273803 707.6394832
N8-Acetylspermidine 59205.30204 45822.77662 78274.252 51382.94831 50035.65438 83943.7867 288849.7087 189564.6558 441188.3202 280688.608 72034.77138 60581.7893 47936.75527 68992.51789 29969.81157 17046.48265 12207.18057 19215.04668 15259.72484 19585.88698 612.9378637 727.3240735 914.4390599 647.238642 518.0672531 6843.396557 5084.281156 5939.679336 4797.370599 4584.791038 1111.053937 820.7085096 1306.168298 1870.374787 836.2764444 18259.80014 10553.448 13555.9665 13657.96116 17824.56782
N-Acetylhistamine 4550.794294 2882.053453 3969.019799 3406.466416 3541.70123 139683.0728 270369.0781 260334.1258 366812.7604 256548.5246 16983.03311 12926.31791 15783.422 26372.32945 9695.837442 12858.62893 12266.07016 17317.01996 20204.13075 22803.04898 5218.648083 7070.085896 731.4234292 5073.955341 983.06031 11624.86841 13200.79175 12053.54149 7753.428067 11375.03929 20057.72999 25285.79303 24526.86706 22383.90017 14408.03785 69517.06432 49264.45246 65173.32272 96767.8788 72634.32265
Nicotinamide 172867.3418 121216.2829 183604.2425 145814.0292 142424.6899 6193.837948 11074.43033 7827.68059 13902.49307 9124.257722 139820.6369 156588.7842 123873.5627 151514.9657 46800.00259 15467.36201 11782.26671 21794.0114 16047.52603 21587.04684 9168.380067 12301.0199 1212.178025 15694.30401 1535.012958 5137.377408 11900.67221 13913.77948 6293.607118 6468.407977 13931.31748 14411.24717 11366.81431 11918.72852 8703.104954 11273.29554 9832.272094 12461.03432 14243.50757 13719.11998
N-Methylhydantoin 3990.30902 2506.152866 4854.828012 3650.037297 3435.996466 1567.558215 4126.44615 3168.890055 3429.371536 3036.53338 38856.32051 32879.13892 41220.05515 59185.79694 17874.52062 10222.97234 19650.8182 11654.54198 29670.0614 35070.70803 1385.565268 1838.441497 473.3975473 1260.624181 670.0634653 4815.951645 6139.99378 5165.231259 3740.171042 5105.912964 22087.37213 29519.18288 26718.26086 27700.66795 19427.81308 2922.03821 2547.857814 3766.596098 2768.859912 2909.27911
N-Methylnicotinamide 136996.3037 88577.61014 136793.583 126419.4543 97284.76972 50319.85086 100327.108 102431.7153 147408.1085 96695.84941 408863.9234 359969.5927 461662.099 558852.3802 202661.9163 170264.5765 253770.0088 188434.9115 304167.8457 403352.0659 28330.07591 72988.33825 23165.78509 73246.34481 33141.71674 232403.7622 226221.4281 220531.4747 216910.5268 240741.4662 438060.8792 577963.2842 513754.1117 576961.73 364930.9601 30656.3863 29348.24675 41349.16166 52364.88277 45501.95199
Nootkatone 7610.503426 29496.36467 15593.6775 10526.12774 32840.90455 18924.15756 47466.60425 15050.19894 2534.45182 25476.42185 24913.3659 18375.12301 62905.62828 22275.79534 7523.581662 22956.19713 31440.2911 23569.56925 20602.22545 23593.03017 6469.002345 1962.725578 989.9007039 1604.775291 1077.610211 4807.654812 1850.960774 5183.887361 2058.392554 2891.152937 8941.661215 1180.663943 1192.281133 7456.603939 2565.907518 7536.637169 5348.127009 10190.34937 2645.134006 5004.330264
Norbutorphanol 15104.07222 7210.494954 7730.397663 7966.304997 7529.683401 10222.47716 6236.539211 7931.825644 23295.48544 15855.04962 9588.933855 15423.42428 18472.51306 6622.704804 6500.956021 10616.88256 6425.962009 11199.54411 7760.965592 6690.298032 71882.7782 7652.842921 13234.83748 10340.91419 7961.08314 13688.34503 3848.994751 11544.34831 12692.797 10536.23467 7437.217404 15903.77247 7443.642758 6638.652807 8441.834985 9413.797058 12982.68825 12113.08742 11026.17062 12977.79477
N-Phenylacetylglutamine 385143.4292 222728.8561 368326.9808 288776.0269 210821.6967 46222.85039 103494.5137 64234.65601 160766.4317 95841.40768 21248.83086 19538.46894 14779.98188 19928.80693 22494.16553 52580.8663 42355.48016 54040.15705 43303.05638 44333.08808 2926.474328 1973.397304 2434.823283 3844.462626 2670.01651 8971.870169 18415.77563 9232.370323 11422.97862 11882.01919 2192.66067 1931.599763 1956.288313 7980.196324 1587.034083 6064.543003 5764.569842 6366.796222 8028.846011 6346.482641
Palmitoyl ethanolamide 4464.820312 3830.40019 13940.81439 4911.931757 3491.813227 2446.053892 2019.918393 8369.120053 2522.370027 1946.340094 13838.52961 31914.51303 8007.639149 8222.689028 3541.372456 8269.335516 7390.150629 7392.556545 4492.096972 4992.878503 28976.92538 63688.26824 3059.766712 72629.01614 4952.353434 205299.7289 261863.5193 187469.532 204009.4795 180066.5451 42674.87652 46339.94451 42518.57973 43131.67388 23711.2869 3407806.671 2081972.683 1776306.436 3939557.93 2327319.372
Palmitoyl sphingomyelin 52328.33785 38725.55998 14500.46282 10773.78779 21793.40044 477840.2466 28445.93035 68613.74162 108140.1961 16199.79315 8641.078265 12316.33157 16549.85153 11402.40969 57057.45715 75698.93015 20751.57637 81547.9298 25517.07466 29858.0053 1111.359787 1863.821505 1279.684223 914.1247821 1144.519404 30580.39863 41023.31902 3625.716182 15291.29234 23769.46327 1784.671864 13169.77526 9877.602114 12743.23862 3003.660942 19883.34611 10452.10325 18005.64722 46989.09094 20674.62461
PEG n10 284384.3125 332300.0569 421906.098 325972.7575 419478.9016 296879.2607 320466.6319 294968.1304 372424.8289 442279.9407 443370.6979 452769.6417 443750.4441 491883.2601 233253.3968 261193.7242 237074.9866 290341.2807 212920.2462 271091.1546 334123.9077 371218.7996 32208.83458 461361.9686 3341.840838 224890.8707 320532.5951 468993.8092 433047.5668 314516.4868 346857.6534 263577.695 394624.797 324719.0482 212573.3401 281009.4726 210164.0904 221849.4883 212262.3002 204631.6306
PEG n11 217240.0188 239530.5735 346830.9761 260770.9991 316731.3069 230299.1067 132520.1576 256932.5377 337995.4173 334933.6324 327781.1184 302609.861 336437.6793 372961.8623 166493.9812 190894.4363 187880.1988 218219.3838 175214.7637 250734.4767 265523.5671 295724.4036 25452.24892 443908.1705 28256.18612 164173.0902 250025.4968 635622.7187 333417.2423 248455.9551 279958.4649 232062.9686 347376.2562 305762.4882 149968.605 210412.3933 165345.2477 188315.9432 173990.4047 199972.6788
PEG n12 170978.8446 153444.4704 243966.6991 194262.128 233037.0085 157616.0706 177343.7344 205329.9685 191301.129 226516.9396 229417.5142 212765.9051 243824.366 264014.6652 123939.6053 137902.2275 169555.0576 159221.4975 124907.4885 175951.3195 186869.9552 209809.9983 15745.255 245245.2882 17477.9401 119048.1376 183258.5655 798344.7757 232284.6684 182718.6436 194038.7147 161839.3181 245037.5798 166958.0216 123364.7565 187516.7712 125136.298 131113.2251 126374.5525 118117.1736
PEG n13 141321.5449 133889.2194 178453.2602 158481.1413 167473.6642 134062.686 95861.36764 186194.4327 174180.2907 167785.5168 165467.191 143590.3575 183599.4993 197922.3618 96351.52032 109936.6333 114187.2501 128901.574 103192.2354 104330.6613 126810.2753 144605.1188 12094.65307 181183.7103 12352.56114 78737.70203 119141.2241 846953.6864 193672.3249 125314.7444 143997.0581 122974.3206 183568.4515 132180.1634 86204.33567 150762.9186 98422.19071 104292.0165 85016.81716 121108.6473
PEG n14 93602.61495 89548.63409 145487.0677 118055.1902 127745.1274 101041.8762 101015.4551 128636.0153 114506.5185 118693.4112 130986.5279 119750.1954 142404.685 163556.5548 69285.22562 74100.48414 94696.65098 98171.5171 65778.89736 74521.63265 89930.48264 99442.30078 9851.43378 126459.1675 10470.49594 63064.4838 77163.78442 666807.675 163878.0618 98010.8949 105937.3499 99054.50366 160544.1598 103138.4564 76774.1401 113122.688 81660.98814 85203.91755 71433.65395 87578.77864
PEG n15 76470.64244 68909.0329 104529.6449 89611.91713 106006.0491 72519.56132 87251.22971 133448.9362 79278.6966 88446.0462 109482.3516 79166.05777 108286.0065 118579.9501 62461.3434 59350.60292 76011.43538 65991.48998 59540.05362 62641.19533 72722.55562 76268.5295 7921.68403 95081.57426 8205.446936 48913.3258 62597.24042 480345.7961 121303.8211 63764.891 78750.92271 66123.22521 120355.8566 83948.47844 53070.33028 83205.02258 64458.36923 69920.56208 60982.19855 66860.70708
PEG n16 81926.06302 80989.74469 104899.4506 84483.50574 88475.71784 70348.26868 70085.46325 121901.0036 68767.40293 107284.2898 94068.21443 81171.10498 99724.45454 116472.2114 69391.61286 81063.62041 80858.70691 81830.94773 58882.6623 75698.69271 83826.57414 89986.15334 2915.048032 99382.65483 10034.47827 60589.09945 65867.59708 404809.2163 119941.4126 67288.71508 86446.28933 58193.79677 109732.272 89791.73396 66565.32793 81664.37164 67085.78377 53087.56757 68892.61602 55284.86688
PEG n5 632726.0239 288646.9308 503551.3812 393385.2729 670458.1355 264624.4324 250269.7614 418805.2956 695142.1558 479837.7387 675531.4333 482538.7869 618493.9962 632265.3354 260515.1119 496226.9354 442159.1343 549126.2368 365607.2773 493552.6464 433873.5809 332766.6261 167407.7219 926992.1543 450130.3873 497683.1862 1247378.374 482213.1991 411687.3368 330196.3583 438196.7664 311931.9532 527931.2355 369511.9904 231265.9485 334570.1915 212965.2974 371695.661 289000.1409 275823.0286
PEG n6 469954.8614 329084.6486 494022.2372 352786.0471 622399.5352 261290.606 395518.0611 444441.6381 594418.7953 413876.4654 673697.0977 482466.0879 563545.251 592710.9822 248545.2078 345570.2458 387522.3898 412066.1193 310655.3928 343813.4027 401282.0071 293191.0286 43301.22675 821766.1385 379953.8031 264854.1656 476735.1139 333002.1497 387020.3359 327403.3084 390130.6456 272806.5959 409052.6335 353660.8542 255210.8487 338767.0316 211453.2086 247498.3945 225336.7129 253682.6041
PEG n7 463531.2455 421953.5194 528513.7094 408185.6652 692781.2798 363849.6396 413260.9685 439535.4864 575824.009 520559.0052 759472.6265 625517.5838 729257.9417 773057.2474 302106.2593 363566.4733 406064.4683 418399.2573 333384.7042 385897.5778 428886.4421 413149.6217 26987.37695 790257.0765 6556.047193 294161.0589 587153.2397 353760.5271 530666.1209 396667.1607 456726.3174 374139.4424 601219.5302 454747.8233 258376.2125 352030.9508 230777.6809 301596.2645 297863.8671 320588.0448
PEG n8 451524.8193 458942.0501 544339.5796 474545.0958 657399.6081 405747.4494 476271.5911 619425.4091 616934.1091 564062.8042 726650.5391 626961.5231 741158.0103 750243.9103 325853.9745 354827.4747 346611.8567 388258.5755 310819.3023 400175.1573 434044.8105 462018.6739 10489.40067 757913.6257 5264.893655 306913.1332 473055.4788 398447.9585 579091.9574 477152.2598 473580.6536 365808.3718 563180.7956 459253.4616 265760.0055 462095.5903 395045.8743 384735.4009 408927.7864 415660.3471
Penbutolol 2438.777495 679.057577 1502.978796 1409.781572 1716.220292 2042.230381 2188.494162 2672.836149 2576.615455 1067.975562 1934.423681 3223.738154 1789.745178 2352.858463 1328.991614 1788.681091 1459.175578 2356.450028 1243.139432 1496.275862 650.5024239 1962.473914 617.1641201 2452.486455 735.8362119 1469.830796 9235.607605 2743.769291 2227.948115 2131.611935 2541.849269 1740.563775 1938.208418 2796.21683 2565.578512 62277.98483 58225.88906 82564.08268 86386.40287 95581.34934
Pinolenic acid 44216.82841 31690.1231 48507.70391 40871.14167 44704.94763 44643.37556 107217.1374 104912.0753 165926.378 124648.3267 90155.26176 76251.2305 77259.68088 92350.23562 41065.02254 100009.1571 74805.95973 87574.37122 97952.46534 127391.1496 9691.413772 14933.49104 19624.88707 11448.9943 26041.52714 50021.5022 31901.33901 42836.85478 29625.63745 53899.74738 20483.67777 24604.84292 12754.58539 35173.25778 12756.05044 3660536.534 2215823.869 1783914.513 3731011.525 2590555.105
Prolinamide 18556.7924 12535.57384 23633.06081 13457.09837 16838.26621 9399.857534 17445.1078 14389.64547 25741.62213 19199.36272 44734.93409 59979.39016 48411.60467 92364.55062 25683.6838 22349.8696 23811.94984 25148.31606 24235.00326 27505.46789 2709.938444 7059.206586 1362.48969 6101.605343 2595.251257 23196.32078 42610.25027 30444.01253 26864.65957 32866.05405 62276.43573 82900.21707 105314.7384 81159.16608 57342.89027 5273.227143 5174.050993 5935.482013 6710.907693 6336.191132
Prolylglycine 396.4914884 687.089626 913.9963254 1398.928565 501.0291023 541.2878354 808.0790737 397.7644716 718.7771238 510.5603641 722.4590906 407.754394 715.0370269 2202.30604 320.4767087 634.1347126 549.3682865 705.4061011 678.9671022 721.4330062 5747.66513 16965.47391 5481.554386 17196.81761 7711.051041 207037.124 384440.7121 219937.4835 250117.9712 216771.0114 23714.53139 18190.20682 26789.03186 16401.55532 13200.46394 347.7604376 592.8828543 400.5090711 411.8050706 271.7886226
Prolylleucine 18874.65255 20324.22481 39484.94693 33231.7544 22296.83053 13332.04522 29403.79884 16236.38646 79599.21262 24364.83075 41866.24461 41312.09635 37193.34264 50388.67652 30531.91772 33687.61178 46444.24802 36408.73618 31972.886 38842.04411 2330.312384 8868.300674 7204.95214 9509.777508 8373.492668 43865.35629 130629.0357 53433.92323 67683.38637 59239.0307 39745.95584 60923.11155 102647.5119 42766.9323 34800.34898 22521.19942 17367.6827 22771.77065 31568.41673 24727.07427
Prostaglandin B1 8507.821007 8249.339093 7580.255388 10595.14505 6796.694037 12188.60649 7108.111753 8128.071808 8420.30395 10805.01465 7364.742928 8131.416138 8776.033238 8973.504287 16092.5047 20701.20912 11351.29885 21302.45028 18742.15468 21838.20419 6254.661255 6294.937928 4638.742095 6624.599108 2769.588362 11763.82093 7426.020795 8684.821526 6367.969259 10393.84876 8097.925868 7422.550921 8197.789323 5464.628451 7798.766616 288683.8015 306850.5162 369393.8129 225270.1584 446572.0406
Sedanolide 27384.40483 15138.77254 16971.88585 13310.4442 25512.72812 13212.34501 10526.92384 17799.1774 44186.29907 29205.13484 33865.55264 14257.32698 33783.98685 23340.06139 16355.05792 34966.17448 26927.24725 43061.7912 28146.08869 31184.3809 6200.001614 21314.11653 43944.38225 11540.54585 65681.48996 17960.7572 30809.08922 22162.50025 22232.17541 11253.22747 31507.73966 24557.94266 29144.35518 17834.18291 9422.910335 295557.892 194695.3741 217034.5009 363615.7545 261655.1702
Taurine 83707.63904 122186.3131 199293.9212 177628.6456 134526.443 11343.11387 16871.35777 14012.85568 32801.22478 19397.10528 50292.26443 54324.34791 38945.87052 48365.55562 46389.78566 54092.11431 61759.97801 59659.27514 46915.95008 53805.41908 505.7357023 1031.945044 498.9063122 1060.368682 584.1953423 454.7163468 1098.926236 366.4173298 442.7939933 505.7282367 545.4930457 914.601644 1165.337275 513.6871066 532.8467821 18344.66975 14509.99798 22093.10037 26953.49659 19302.56541
Tetrakis(2-hydroxypropyl)ethylenediamine 121984.0527 139579.2005 195493.1813 170966.8591 944821.0708 2388.31027 6383.021322 8813.36561 15156.87971 3581.701066 198671.9382 967797.0691 67687.98543 125927.0329 22044.42917 46413.27131 24998.51121 54502.85962 47488.10711 66703.36068 10004.90349 28811.99787 596.3648829 37391.25068 1241.363475 1623.919813 4394.169993 8805.203855 12263.17754 7539.426573 11677.5468 17572.82504 22397.92029 10101.74623 46252.84866 2943.550404 1947.458793 894.8616124 2376.409376 2611.214498
Tramadol 7313.628941 6374.148231 5834.443146 5574.160954 7867.033244 3832.161117 7811.235124 4319.623566 1641.11024 3829.733047 5729.403744 3962.261645 7879.241172 4851.107512 5062.596414 3539.465549 5069.572089 4777.47772 8649.85267 4292.961603 2563.489265 6025.125515 5257.770272 4207.500528 5821.54545 2953.031087 3010.539547 5250.210532 4167.660919 3526.740122 5446.35305 3637.640544 6038.14909 8680.156416 6060.380301 126694.0837 80447.94292 112918.4836 153079.2619 98558.33956
Tramadol N-Oxide 3046.992269 1813.567679 3521.050263 2569.652811 2066.05339 666.9519336 1129.207129 1005.292672 1727.436161 1810.587517 1051.726028 2298.082895 1873.61876 1190.391157 1012.394802 2204.660254 1907.801441 1474.5375 1817.470538 1657.829185 1376.119481 3317.19644 1797.734357 2682.156702 872.484989 804.1654486 989.0799394 1065.389641 1116.391921 895.6712519 1075.272865 2518.662662 3606.149192 2342.7023 815.6035811 105025.8005 95712.82571 116974.5182 129416.8447 123721.151
Tribufos 4421.403096 1603.69988 2049.011149 2336.989339 109561.833 2180.451388 3451.218742 4294.619067 6238.306284 3620.85613 2125.985483 2212.286408 2065.533354 1225.689002 1483.286342 1685.459879 1550.764511 1339.816821 1824.354326 1037.198847 1212.217883 1033.628611 686.0953895 1175.506385 1007.851452 1758.672683 3493.203208 1722.35192 1695.511419 1721.85826 1827.798068 2007.560133 3083.484844 1512.127185 1461.689124 1032.362992 1123.180688 1043.823488 2067.565319 1514.283247
Triethanolamine 41961.06537 54297.52566 51969.72604 25868.63163 59362.14477 36663.4794 63074.82273 89402.48088 109925.6161 73718.94158 82671.82033 641348.8116 78271.40119 70830.25449 45683.191 52013.99431 47555.88536 67800.25844 74123.19866 85479.08842 11987.45384 28232.09401 19420.24627 28452.29841 30659.86457 10689.42395 20373.07603 18038.57574 18557.94281 22973.73123 65773.23483 67140.84023 105053.6122 55508.10541 42477.09939 21976.70916 29013.28753 13404.19105 30550.77419 14015.62387
Triethylene glycol monobutyl ether 20843.68049 13051.19558 17435.24398 18011.08517 12953.58564 11028.25363 13370.00753 14759.64297 15444.71631 16341.55403 15389.35366 17575.838 13419.79733 11979.03794 11242.66631 12434.40636 9698.741412 12875.98464 7020.201255 10997.11059 14823.2268 17380.6079 19152.81275 12928.06205 26030.9945 85241.69201 107664.5979 70086.55099 102939.376 108654.4902 14521.03498 17096.69045 12443.1863 16410.70233 13415.86658 6225.039617 7099.167113 10233.23539 11400.12031 9638.196637
Trimethoprim impurity C 9033.142979 10972.45438 24034.07463 15272.2003 11247.18791 8363.422264 17807.36355 8873.478391 31755.67352 12671.90531 48738.13536 41192.00344 44645.13487 60951.54057 28685.27071 18403.80323 38501.15783 29858.96527 29023.35505 30846.09784 1240.83028 3071.445467 4879.155241 4737.578919 7656.738683 15564.05099 70851.40811 21150.59325 40193.27519 26056.35551 92828.44312 66882.09403 113006.4005 68947.94799 45672.66904 5287.459476 2709.445494 5323.957956 10022.31072 5426.132085
Urocanic acid 91416.65523 79418.56334 94120.80177 99828.17286 44538.43113 115687.0241 136586.3736 102328.5228 455377.9497 150162.2035 198106.3154 200544.7391 117535.1366 132347.1809 179821.7761 190673.6394 175793.4271 185185.2282 165223.4882 133465.1295 16966.3129 27387.17649 30350.99076 31231.54869 29477.95795 42066.52902 220297.4208 50122.65837 79864.16336 84710.7208 38033.46934 48662.91119 117798.6125 28405.79546 32062.22705 1023684.409 951048.5109 1176327.243 1499976.402 1027105.694
Venlafaxine 17563.11687 21730.64215 22095.15182 22859.41609 17947.16226 10864.68621 15671.55411 14500.36835 6953.847583 19811.21841 6494.907207 9039.157515 7309.053189 14690.11866 8880.053604 20467.89326 7134.757435 11168.00827 19733.0181 18938.67667 9273.204283 19144.16639 19588.82574 17691.29186 15686.38712 6540.927957 5101.392804 20133.564 21734.0789 18875.77613 6403.928548 10430.09355 10546.28904 19802.15042 13825.62209 213070.7283 195056.1531 238261.2907 302020.4762 186938.0306
Victoria Pure Blue BO 3895.505813 4645.830956 3167.671733 1146.75083 1901.978661 1413.469897 1603.826062 1535.946936 977.7115949 2292.982165 1624.273523 1301.330293 1448.203099 1675.358281 1769.254214 47743.9587 1876.533053 68631.57035 1787.572595 3546.730832 1473.252646 1974.138046 2614.542887 1901.231528 1419.301385 2555.994468 702.5689532 2833.951825 2191.181936 4180.928973 6431.441475 3435.869297 1190.868879 3679.053899 937.2699594 61864.62215 3775.88804 2159.642737 4255.698473 3976.61858
Zolazepam 547.9703133 771.0557784 667.138379 409.7440487 637.5977552 535.0705016 456.6297577 710.6380253 1122.015887 419.3309478 753.244283 460.123241 411.8907269 504.1186683 720.874289 690.914566 673.4312566 428.6202263 520.3633084 461.6022215 2934.412281 5727.597517 93448.36304 4892.374864 104919.3324 540.966892 764.800558 382.0430205 807.452836 545.4091591 902.4120246 586.5292112 1418.984393 575.7293079 364.9921749 645.2971697 490.6474573 619.2681992 480.4546343 615.2821461
alpha-Eleostearic acid 16532.41154 19638.80007 13188.72149 12600.35526 17783.37843 8662.575744 17657.24714 9764.481499 4554.305912 8657.087107 33082.49066 32393.905 17810.97437 23753.25144 21863.96465 41117.80345 36218.62804 49719.25779 43848.14189 11012.21801 8514.630673 13619.75777 11885.15614 17529.84308 13159.56633 6675.307923 6805.305429 11868.06739 9420.970904 7972.173535 12311.44631 10785.63782 13649.19747 19621.43817 13699.45099 2387993.099 1563223.73 1959370.569 2528678.115 2130090.513
alpha-Lactose 842430.3157 1366.81194 1382.84888 1606.886239 3993.005104 1014.334872 1116.536169 46612.16874 12805.64336 1608.432576 1828.036784 2452.34694 8039.502894 7291.452753 1074.010906 1046.940848 1842.952456 1336.463768 502507.8279 211473.6853 173141.1163 148725.5249 135958.7669 171760.6341 204057.7608 8010.153449 3857.53223 1810.461901 9609.090548 2224.12108 4662.840395 22444.84598 8094.620951 19531.74613 15696.69956 6761.474093 4470.710337 5185.267186 1896.103243 142644.9589
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Molecular Weight RT [min] mzCloud Best Match
"1,3-di-o-Tolylguanidine" C15 H17 N3 239.14148 2.677 91.1
10-Nitrolinoleate C18 H31 N O4 307.21407 2.21 70.5
10-Nitrooleate C18 H33 N O4 309.23012 1.866 55.5
11-alpha-Hydroxy-17-methyltestosterone C20 H30 O3 336.22937 2.231 79.2
12-Aminododecanoic acid C12 H25 N O2 215.18783 2.869 50.2
12-Oxo phytodienoic acid C18 H28 O3 292.20309 2.657 89.6
"13,14-Dihydro-15-keto Prostaglandin A2" C20 H30 O4 334.21321 2.217 72.4
"15(R),19(R)-hydroxy Prostaglandin E1" C20 H34 O6 352.22206 2.107 68.9
"2-(3-{[3-(Tetrahydro-2H-pyran-4-ylamino)-3-oxetanyl]methyl}-1,2-oxazol-5-yl)ethanol" C14 H22 N2 O4 304.14171 1.853 52.9
"2,2,6,6-Tetramethyl-4-piperidinol" C9 H19 N O 157.1462 4.988 92.5
"2,3-Dinor-8-epi-prostaglandin F2alpha" C18 H30 O5 308.19777 2.64 53.5
"2,4-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" C25 H28 O4 392.2021 2.674 58
"2,6,10-Trimethyl-2,6,10-triazaundecane" C11 H27 N3 201.22014 11.868 85.3
2-Aminonicotinic acid C6 H6 N2 O2 138.04245 2.884 79.7
"2-Methoxy-N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide" C18 H29 N O4 323.209 2.529 55.3
2-Naphthylamine C10 H9 N 143.07297 4.041 86.3
2-Phenylacetohydrazide C8 H10 N2 O 150.07886 6.885 55.9
"3-(4-Butylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2(3H)-one" C19 H18 F N O2 311.13352 3.091 54.8
4-Acetamidobutanoic acid C6 H11 N O3 145.07335 5.884 75.1
4-Guanidinobutyric acid C5 H11 N3 O2 145.0847 7.567 88.7
4-Piperidinecarboxamide C6 H12 N2 O 128.09441 7.506 57.6
"5(Z),8(Z),11(Z)-Eicosatrienoic acid ethanolamide" C22 H39 N O2 355.30825 2.667 62.4
"6-Hydroxy-1-(hydroxymethyl)-5-{2-[(4-methoxybenzyl)amino]-2-oxoethyl}-1,4a-dimethyldecahydro-2-naphthalenyl propylcarbamate" C27 H42 N2 O6 980.60123 2.098 50.3
6-Ketoprostaglandin F1alpha C20 H34 O6 352.22203 2.233 68.4
6-Methylnicotinamide C7 H8 N2 O 136.06312 7.374 82.8
"8-Bromo-2-(3-pyridinylcarbonyl)-1,3,4,12a-tetrahydropyrazino[2,1-c][1,4]benzodiazepine-6,12(2H,11H)-dione" C18 H15 Br N4 O3 414.03463 1.739 50.5
9-Nitrooleate C18 H33 N O4 309.22984 2.163 81.3
"9-Oxo-10(E),12(E)-octadecadienoic acid" C18 H30 O3 294.21884 1.811 93.4
9-Oxo-ODE C18 H30 O3 294.21883 2.058 91.2
"9S,13R-12-Oxophytodienoic acid" C18 H28 O3 292.20299 1.845 87.3
Acetophenone C8 H8 O 120.05705 5.47 82.1
Acetylarginine C8 H16 N4 O3 216.12152 6.358 77.1
Acetylcholine C7 H15 N O2 145.10974 6.695 90.5
Acetyl-L-carnitine C9 H17 N O4 203.11508 6.36 92.5
Acetyl-beta-methylcholine C8 H17 N O2 159.12528 4.291 74.6
Adenine C5 H5 N5 135.05394 4.91 84.4
Adenosine C10 H13 N5 O4 267.09594 5.548 91.5
Alanyltyrosine C12 H16 N2 O4 252.10785 3.738 56.2
Amphetamine C9 H13 N 135.10431 3.167 83.8
Betaine C5 H11 N O2 117.0785 8.511 86.8
Bis(2-ethylhexyl) amine C16 H35 N 241.27616 2.281 91.1
Bis(4-ethylbenzylidene)sorbitol C24 H30 O6 414.20381 1.872 85.6
Cafestol C20 H28 O3 316.2007 1.79 66.4
Caffeine C8 H10 N4 O2 194.07977 4.472 52.9
Caprolactam C6 H11 N O 113.08357 2.364 91.6
Choline C5 H13 N O 103.09928 5.548 87.9
Coniine C8 H17 N 127.13561 3.255 71.6
Coumatetralyl C19 H16 O3 292.11383 4.838 58.4
Creatine C4 H9 N3 O2 131.06902 9.879 91.4
Creatinine C4 H7 N3 O 113.05843 5.265 87.9
CUDA C19 H36 N2 O3 340.2721 2.835 59.3
Cyclo(leucylprolyl) C11 H18 N2 O2 210.13619 3.793 63.3
Cytosine C4 H5 N3 O 111.04281 7.065 92.7
D-(+)-Maltose C12 H22 O11 364.09767 11.269 91.5
D-(+)-Proline C5 H9 N O2 115.06288 9.233 90.6
Desthiobiotin C10 H18 N2 O3 214.13105 3.626 50.5
Dextromethorphan C18 H25 N O 271.19301 1.91 70.2
Didecyldimethylammonium C22 H47 N 325.36986 2.232 90.2
DL-Carnitine C7 H15 N O3 161.10466 8.719 95.2
DL-Metanephrine C10 H15 N O3 197.10466 2.538 65.9
DL-Stachydrine C7 H13 N O2 143.09413 8.441 89.7
D-Panthenol C9 H19 N O4 205.1307 2.865 92
Ecgonine C9 H15 N O3 185.10456 8.328 75.6
Erucamide C22 H43 N O 337.33368 1.771 93.5
Ethyl palmitoleate C18 H34 O2 282.25503 1.83 77.1
Glycylproline C7 H12 N2 O3 172.08437 10.321 90.9
Guanine C5 H5 N5 O 151.04886 7.707 92.6
Histamine C5 H9 N3 111.07915 4.86 53.9
Hypoxanthine C5 H4 N4 O 136.03803 5.191 94.3
Irgafos 168 C42 H63 O3 P 646.44983 1.694 84.5
L-Alanyl-L-proline C8 H14 N2 O3 186.10008 9.388 55
L-Norleucine C6 H13 N O2 131.09415 8.184 91.8
L-Phenylalanine C9 H11 N O2 165.07845 8.194 91.9
Methylimidazoleacetic acid C6 H8 N2 O2 140.05808 9.164 69.9
"N,N-Diethylethanolamine" C6 H15 N O 117.11491 4.458 58.9
"N,N-Diisopropylethylamine (DIPEA)" C8 H19 N 129.1513 3.005 88.3
"N,N'-Diphenylguanidine" C13 H13 N3 211.11038 2.788 89.9
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-2-methoxyacetamide" C18 H26 N2 O5 332.17296 1.834 62.8
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-5-oxo-2-morpholinyl]phenyl}-3-methylbutanamide" C16 H22 N2 O4 288.1464 2.271 52.7
N6-Acetyl-L-lysine C8 H16 N2 O3 188.11545 9.759 73.5
N8-Acetylspermidine C9 H21 N3 O 187.16782 10.919 87
N-Acetylhistamine C7 H11 N3 O 153.08969 7.491 87
Nicotinamide C6 H6 N2 O 122.04755 2.796 91.1
N-Methylhydantoin C4 H6 N2 O2 114.04244 2.738 50.2
N-Methylnicotinamide C7 H8 N2 O 136.06314 6.856 76.1
Nootkatone C15 H22 O 218.16641 2.65 68
Norbutorphanol C16 H21 N O2 259.15657 2.085 66
N-Phenylacetylglutamine C13 H16 N2 O4 264.11008 3.555 92.1
Palmitoyl ethanolamide C18 H37 N O2 299.28171 2.711 75.4
Palmitoyl sphingomyelin C39 H79 N2 O6 P 702.56546 3.114 79.9
PEG n10 C20 H42 O11 475.29809 2.674 82.4
PEG n11 C22 H46 O12 519.324 2.678 80.8
PEG n12 C24 H50 O13 563.34992 2.682 87.9
PEG n13 C26 H54 O14 607.37616 2.686 85.7
PEG n14 C28 H58 O15 651.40226 2.69 84.1
PEG n15 C30 H62 O16 695.42839 2.695 80.7
PEG n16 C32 H66 O17 739.45449 2.714 76.8
PEG n5 C10 H22 O6 238.14091 2.675 91.5
PEG n6 C12 H26 O7 282.16698 2.669 89.3
PEG n7 C14 H30 O8 326.1933 2.674 51.1
PEG n8 C16 H34 O9 370.21992 2.674 58.6
Penbutolol C18 H29 N O2 291.21897 2.687 64.3
Pinolenic acid C18 H30 O2 296.23442 1.828 76.6
Prolinamide C5 H10 N2 O 114.07887 7.735 86.6
Prolylglycine C7 H12 N2 O3 172.08426 9.849 84.4
Prolylleucine C11 H20 N2 O3 228.14684 6.638 88.9
Prostaglandin B1 C20 H32 O4 336.22718 1.853 81.3
Sedanolide C12 H18 O2 194.12994 2.22 69.5
Taurine C2 H7 N O3 S 125.01425 9.538 80.1
Tetrakis(2-hydroxypropyl)ethylenediamine C14 H32 N2 O4 292.2352 3.914 92.3
Tramadol C16 H25 N O2 263.18775 2.185 77.8
Tramadol N-Oxide C16 H25 N O3 279.18264 2.778 63.7
Tribufos C12 H27 O P S3 314.09474 4.037 60.4
Triethanolamine C6 H15 N O3 149.10466 8.021 91
Triethylene glycol monobutyl ether C10 H22 O4 206.15119 1.997 86.1
Trimethoprim impurity C C14 H18 N4 O4 306.12938 9.9 53.1
Urocanic acid C6 H6 N2 O2 138.04243 3.553 92
Venlafaxine C17 H27 N O2 277.2033 2.148 69.3
Victoria Pure Blue BO C33 H39 N3 477.31383 2.249 87.8
Zolazepam C15 H15 F N4 O 286.12701 10.769 53.1
alpha-Eleostearic acid C18 H30 O2 278.22388 2.182 89.7
alpha-Lactose C12 H22 O11 342.11525 11.203 91.6
METABOLITES_END
#END