#METABOLOMICS WORKBENCH andreabonicelli_20220906_133253 DATATRACK_ID:3449 STUDY_ID:ST002283 ANALYSIS_ID:AN003731 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 RP ESI- CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:FLOW_GRADIENT 60% “B” at T0 hold for 1.5 min, linear increase to 85% “B” at 7 min, CH:FLOW_GRADIENT increase to 95% “B” at 12.5 min and hold for 4.5 min 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:ACN, 40:60 % V/V + containing 10 mM ammonium formate + 0.1% CH:SOLVENT_A ammonia solution CH:SOLVENT_B IPA:ACN, 90:10 % V/V + containing 10 mM ammonium formate + 0.1% 0.1% ammonia CH:SOLVENT_B solution CH:INJECTION_TEMPERATURE 300°C CH:SAMPLE_INJECTION 5μL CH:PRECONDITIONING 4.5 mins B #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Obitrap ID-X Tribrid MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Mass spectrometry (MS) data were acquired using the AcquieX acquisition workflow MS:MS_COMMENTS (data dependent analysis). The MS operating parameters were as follows: MS1 mass MS:MS_COMMENTS resolution 60K, for MS2 30K, stepped energy (HCD) 20, 25, 50, scan range MS:MS_COMMENTS 100-1000, RF len (%) 35, AGC gain, intensity threshold 2e4, 25% custom injection MS:MS_COMMENTS mode with an injection time of 54 ms. An extraction blank was used to create a MS:MS_COMMENTS background exclusion list and a pooled QC was used to create the inclusion list. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area integration MS_METABOLITE_DATA_START Samples D4_TF_E_Lip_Neg D4_TF_D_Lip_Neg D4_TF_C_Lip_Neg D4_TF_B_Lip_Neg D4_TF_A_Lip_Neg D3_TF_E_Lip_Neg D3_TF_D_Lip_Neg D3_TF_C_Lip_Neg D3_TF_B_Lip_Neg D3_TF_A_Lip_Neg D2_TF_E_Lip_Neg D2_TF_D_Lip_Neg D2_TF_C_Lip_Neg D2_TF_B_Lip_Neg D2_TF_A_Lip_Neg D1_TF_E_Lip_Neg D1_TF_D_Lip_Neg D1_TF_C_Lip_Neg D1_TF_B_Lip_Neg D1_TF_A_Lip_Neg D4_TS_E_Lip_Neg D4_TS_D_Lip_Neg D4_TS_C_Lip_Neg D4_TS_B_Lip_Neg D4_TS_A_Lip_Neg D3_TS_E_Lip_Neg D3_TS_D_Lip_Neg D3_TS_C_Lip_Neg D3_TS_B_Lip_Neg D3_TS_A_Lip_Neg D2_TS_E_Lip_Neg D2_TS_D_Lip_Neg D2_TS_C_Lip_Neg D2_TS_B_Lip_Neg D2_TS_A_Lip_Neg D1_TS_E_Lip_Neg D1_TS_D_Lip_Neg D1_TS_C_Lip_Neg D1_TS_B_Lip_Neg D1_TS_A_Lip_Neg Factors 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: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: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: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: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 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: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: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 Cer(d12:0_18:1)+HCOO 649170 664070 591864 561263 660583 373847 661450 771800 811157 1026029 701227 741718 645459 588849 697539 649836 818934 720309 680940 786317 1405748 1873763 1649462 778351 742070 282672 395221 406011 591632 496887 667969 698302 675028 712563 488692 305109 337848 271621 229461 220214 Cer(d13:0_22:0)+HCOO 696788 732255 620337 473909 600193 328538 515085 570236 660986 718393 958077 960635 872215 876606 849841 782071 948927 892320 790641 1059159 1377424 1688740 1383789 1274536 617733 246895 350287 436042 567432 438495 707694 794094 743458 766783 564533 606971 516513 541199 495887 471873 Cer(d14:2_22:0)+HCOO 14594 43492 18740 12305 11182 8809 13658 36417 35756 13323 39753 26535 22205 15656 18077 25798 35431 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274234 Cer(t16:1_24:1)+HCOO 100976 114043 86662 40125 85830 32089 90231 123484 126300 152656 17726 25031 36036 22402 7798 82042 120149 78181 91000 101975 686942 924143 981411 231284 105530 12886 9915 20235 16625 53749 69685 52768 57149 87863 46232 38057 32515 41327 40938 36707 Cer(t16:1_26:2)+HCOO 127750 125925 135647 40013 142450 75523 121935 145826 69539 141165 50878 93553 67397 94152 13144 132068 172464 104054 110461 133873 599947 861759 1037131 12606 184222 26119 69689 92284 144336 130617 101765 69463 74896 97053 75512 5779 2745 Cer(t17:0_15:0+O)+HCOO 5282958 1418830 1760596 1966723 2574414 3342248 86447 85106 72114 97576 48758 2220147 2354965 2236161 1960006 1940655 Cer(t17:0_16:0)+HCOO 182260 273505 220066 3009944 60145 68837 83573 79379 145837 12769 9674 19622 18608 19736 1313533 1136111 1163193 1225391 1483342 Cer(t17:0_17:0+O)+HCOO 95057 95639 74368 69042 61746 34477 86061 100401 70719 114117 81699 89645 83034 66356 57514 84229 127651 77258 98719 90086 125849 197006 170863 5303421 123326 2474081 3323156 3604453 4967152 5999910 1019206 946050 931200 1056834 783167 2108353 2079030 2062996 2084871 2124252 Cer(t17:0_19:1)+HCOO 8618 4978 6440 4979 5931 15743 15142 24894 10344 7569 347640 381926 350535 1499426 7560 426783 425213 617163 849443 1095968 77312 99369 175922 158446 137891 771711 563345 666729 834923 710586 Cer(t17:0_24:0+O)+HCOO 284533 340489 382597 197821 314848 184174 297445 343160 441580 462437 291849 280648 229560 228255 174683 221922 187860 180301 175996 154171 211041 270420 220683 29910395 220893 1861013 2636205 2329166 3213896 3717640 2935750 2680575 2871108 3078489 2944901 11710943 11602417 11802990 13861283 14054668 Cer(t17:0_25:0+O)+HCOO 711864 722522 768626 463395 643042 403464 602827 719900 888506 1048156 715647 578974 437766 432108 407366 454064 446272 374830 441267 464219 2264668 2618976 2429130 132263360 482600 14039928 19309765 18433101 24955391 27793871 21985447 20553019 20239031 20774122 19414540 65210795 60650965 61225089 65667604 58881413 Cer(t17:1_15:0)+HCOO 2078 667 671 3371 700 5269 1864 5699 498 5475 704 1172 16038 38140 32853 1818336 12397 4084 19996 35687 1285 540 2534 3778 3397 689785 711319 715532 618693 587909 Cer(t17:1_16:1)+HCOO 4074 17837 30919 4021 2376324 4868 7975 972915 916181 1034136 650369 685561 Cer(t17:1_18:1)+HCOO 6746 5513 12103 6130 429226 339024 355846 3851783 629261 904574 910754 1285010 1315586 715922 670446 655933 773041 563493 1503123 1468435 1619785 1462636 1434734 Cer(t17:1_23:0+O)+HCOO 1 4113 10210 10283 41165 46456 59277 44774 199886 200525 195591 146527 209121 84049 124535 85354 94816 106049 264891 180615 179041 4587898 19006 238686 341658 304681 501938 331488 570790 488807 468209 561414 288796 2261632 2003079 2326244 1355823 1702874 Cer(t17:1_24:1)+HCOO 14856 12604 12205 27710 9389 17655 73537 99938 83235 49995 54603 82499 111935 115870 79820 135333 53367 87671 76253 5850466 22059 5804 6141 32687 40923 44169 87308 74860 95051 67817 36936 1736244 2042580 1849956 972969 831195 Cer(t17:1_25:0+O)+HCOO 6894 5249 7490 25745 5770 1 16916 29984 15718 27074 57754 34951 43021 45289 54366 37649 43023 5913 13419 25321 153827 182567 147060 7821907 3042 1000783 1200569 1376329 1774962 2078937 1993910 1785507 1790427 1938135 1993325 2991877 2992253 3031994 2440016 2564805 Cer(t18:0_16:0)+HCOO 10543 7589 6738 6822 6920 4985 2642 7299 6446 14944 5913 11890 218976 208470 129455 3375961 8699 115814 170899 123360 192917 157036 68383 34312 12246 82921 52652 1319089 1249501 1459879 1100261 1135024 Cer(t18:0_18:0+O)+HCOO 10608 8946 6566 7798 11866 9213 9425 8466 7567 12239 6423 2 3140 7724 7593 2279777 689123 973243 983563 1379326 1547170 848999 822788 787998 895481 741252 1068594 978582 1012014 1086299 1184725 Cer(t18:0_18:1)+HCOO 99023 174874 183850 110073 183237 85113 133181 178683 183896 226077 294253 242486 234386 235232 220987 123828 158108 147722 120133 156447 237337 289304 172842 3939861 175158 173986 238840 318520 357274 330377 287913 242110 225687 265802 173266 1589790 1605850 1353737 1253306 1554166 Cer(t18:0_20:0)+HCOO 81059 101602 130694 122855 88196 41144 115116 128208 147049 195435 185269 166220 165640 181618 146928 99298 118112 117647 106832 86596 74071 170694 64596 1623434 106245 600489 836550 898763 1128142 1490861 416958 342339 380987 441551 178206 617822 633000 630243 661585 689510 Cer(t18:0_20:0+O)+HCOO 14291 35311 19200 18191 16151 36250 88335 95621 68505 31925 28523 19531 25426 14269 28325 30960 21899 6450 9123 11 35109 7982 1876055 913242 1091373 1188264 1438944 1750139 820937 708450 689355 791984 658669 718087 607365 702901 744725 767682 Cer(t18:0_22:0)+HCOO 856641 850278 894217 774441 927993 553730 897380 936958 982868 1144330 1041619 1136411 992904 836972 915936 829687 977127 810911 816687 877388 872782 1192810 879355 6919035 1057142 1781191 2390801 2527467 3524067 3896865 2342828 2139318 2087058 2443950 1956582 2802275 2745265 2762016 2922832 2948327 Cer(t18:0_23:0)+HCOO 401089 415432 430211 291719 446828 268673 730887 491044 542697 1096956 795450 385304 459185 311143 328480 276997 470618 281817 318773 350027 296780 311270 205514 3443768 418815 964948 1285456 1398608 1420419 2088707 996128 978566 945340 977049 823846 1331506 1363007 1503913 1536610 1422185 Cer(t18:0_24:0)+HCOO 1556571 1537197 1611092 1073045 1725238 926626 1510907 1671898 1865423 2398996 1907850 1952767 1721918 1740905 1544751 1481402 1832111 1451899 1441120 1741180 1755820 2231642 1789497 26428467 1515427 11029957 15221575 15906621 21462499 23430423 10319756 9521974 9222768 10252949 8855226 11296409 11354123 11055556 12037513 12443856 Cer(t18:0_24:1)+HCOO 2956259 3037404 2956306 2611578 3314145 1788529 2984056 3152612 3506056 4302071 4729214 4980785 4438282 4448313 4002755 3143378 3584357 3186272 3154741 3708426 2950991 3867027 3101367 5340312 3431925 2268280 2838381 3379360 4264955 3686605 3658392 3498469 3372087 3735511 2821633 2198456 2191367 2179852 1666180 1719969 Cer(t18:0_24:2)+HCOO 950478 955012 1187968 816403 926259 622302 769918 937509 838735 1503692 749132 793574 632048 643998 661671 888443 1003980 855572 657093 1027929 3955867 5549333 4935203 473586 932340 512868 675478 719164 849752 891625 1818419 1556676 1634395 2202963 1118149 106725 144170 187001 49684 71496 Cer(t18:0_25:0)+HCOO 537508 636042 536104 281374 559817 346465 469755 560538 875471 944877 338039 362929 275089 260463 216832 305254 346990 322314 348160 265811 139820 114525 118100 2386301 373661 1466664 1891842 2086365 2534433 3151938 843322 684178 737056 765350 586209 1012020 972639 911643 912840 1017596 Cer(t18:0_25:0+O)+HCOO 319277 278556 339451 186441 280068 155403 288051 304787 421468 534594 345876 320120 224861 247673 187118 182462 167842 156651 173647 152901 211278 191899 163875 8584722 186911 2166516 2727007 2593661 3909935 3957391 2229459 2111049 1946733 2162503 1961549 3692485 3569086 3271864 3502960 3639122 Cer(t18:0_26:0)+HCOO 565914 613658 511192 296628 585093 375624 723930 846917 1143471 1189447 581815 536804 476597 458978 348196 389513 411136 408693 414832 318746 259000 208779 184110 3605735 364046 2047881 2447485 2704655 3470976 4154743 1152744 1036577 1069280 1116111 864136 1307802 1341001 1294988 1241571 1261479 Cer(t18:0_26:0+O)+HCOO 669501 546727 781428 311471 481531 339152 529702 617167 829198 821796 449683 414237 349104 336944 239578 293235 393782 314281 255805 278138 468759 403365 475833 9076545 371746 6215012 9244917 8610609 10735368 15183977 3250333 2966349 2981663 3374190 2361432 3497098 3373905 3308086 3957112 3692192 Cer(t18:1_14:0)+HCOO 148434 131684 152164 107212 138907 79907 154300 181408 207403 244437 232347 251091 217346 198723 209844 138660 207922 128187 141634 163082 130616 317814 175330 2819054 147376 113009 178703 201355 261305 265242 318940 263293 293216 312907 200147 1235239 1245435 1157004 845533 769506 Cer(t18:1_15:0)+HCOO 152924 158404 221871 91236 169954 133628 211086 266588 333373 384459 248574 236109 219902 172850 212880 160956 186938 134163 144333 144873 205310 275187 238352 4072352 158161 154261 231356 373859 449099 446869 211359 241575 214331 230055 170790 1517762 1410642 1449221 778512 737718 Cer(t18:1_16:0)+HCOO 1198275 1271900 1297738 1129989 1272207 652531 1012793 1130543 1166676 1315182 1162879 1266882 1123345 1078354 1072869 1058978 1288389 1071399 1132693 1295541 1529631 1987986 1631616 1795566 1286164 646925 883351 940933 1334331 1060482 1628494 1436780 1370309 1771247 1123415 691136 663275 683592 369711 377545 Cer(t18:1_22:0)+HCOO 823078 841661 805095 746602 934689 499335 794385 901529 936082 1064852 970668 1071333 940614 962861 829363 970224 1047712 1043528 961774 1180848 937744 1358352 993423 1948595 930209 525887 591734 788473 996850 723364 983237 871922 935271 1054129 669783 724013 740589 747094 386084 478979 Cer(t18:1_24:1)+HCOO 997381 1036332 969938 1225143 1422089 777919 1402486 1110652 1051335 1274649 1427935 1535856 1305410 1344176 1234426 1396333 1544426 1434260 1338376 1630782 1162755 2293147 1945746 5140940 1104851 597443 749415 882347 1685736 1244217 1917412 1911335 1842772 2089171 1311917 1910911 2117026 2042998 1004981 1065943 Cer(t18:1_26:0)+HCOO 819888 781172 724162 395861 878889 391669 589301 757684 934001 1102182 684402 754793 643558 623240 446488 383125 438829 334175 365548 354341 294944 262728 219134 1491303 563976 537535 613402 743526 912872 889718 267308 221017 206619 270754 171365 703054 698426 701497 725860 707648 Cer(t18:1_26:0+O)+HCOO 1099306 1011458 1040133 496051 1023996 541524 793115 949695 1269928 1343279 749877 678728 578112 567601 462817 505857 502368 363956 431242 403427 340891 183301 175610 766496 711905 718035 830853 1100254 1169010 1117505 251046 245534 230409 280157 212034 397341 389858 422561 362198 390032 Cer(t20:0_16:0)+HCOO 2545 4324 5370 10246 93431 52853 55183 8467544 598677 814686 788852 1042203 1234378 3883133 3897086 3936741 4833449 4789112 Cer(t20:0_25:0)+HCOO 311955 353585 296284 139606 363775 220604 370515 397357 499852 587636 310412 286736 248960 254084 210490 222467 214944 205130 216655 180413 128019 63893 77096 606898 185400 451840 549274 547249 716443 762680 200636 158699 180334 196579 156103 217592 220616 207778 245663 325658 Cer(t20:0_26:0)+HCOO 549155 599210 544034 292507 620432 457837 820923 922912 1190606 1346826 662029 632917 536998 521409 393792 447857 430486 383303 454533 381425 229013 146547 193039 1063888 362925 598481 650564 790813 946786 887827 251197 270414 283573 278147 203931 441808 485087 448995 535710 507434 Cer(t20:1_17:0)+HCOO 2525 9656 3271 3213 48473 46253 41965 1951554 6796 74630 74823 73922 80244 7969 17560 5150 4725 7711 857638 832960 666893 898811 971444 Hex1Cer(d18:1_16:0)+HCOO 3754676 3722741 3533717 3353141 3934643 1802350 2306829 2812582 2484730 3037892 2935875 2962123 2717256 2631724 2583981 2678391 2959026 2623504 2715142 3240003 2861153 3487940 2858955 4066192 5102939 673380 950082 915815 1270055 1024755 1785699 1686092 1699290 1832729 1379164 1693729 1636150 1606807 1867338 2048006 Hex1Cer(d18:1_22:0)+HCOO 4846081 5082857 5155894 5069709 5356323 2464874 3288033 3901832 3474976 4102382 5578928 5631257 5247269 5455007 5031015 3612434 4327417 3657832 3758219 4699287 5231714 6744275 5846063 3226376 6671880 1540022 1884759 1961174 2743175 1990955 3911511 3867018 3861351 4057749 3164703 1408998 1299724 1366113 1525308 1527348 Hex1Cer(d18:1_23:0)+HCOO 2101189 2161528 2074160 2129140 2202395 1018013 1177461 1295185 1337034 1548214 2062060 2070302 1956240 1924587 1900143 1505694 1665023 1520995 1444666 1731552 1875091 2233089 2078586 1733808 2703502 674209 773437 834769 1125328 876239 1853171 1842321 1658640 1860594 1447552 653297 624772 677915 752805 775691 Hex1Cer(d18:1_24:0)+HCOO 5666633 5624387 5684159 5295249 5710963 2863975 4016927 4688707 4324717 5537231 6184344 6091771 5882994 5658620 5648085 4077193 4862261 4194568 4219002 4819866 5445475 6925992 5884296 4870605 7005148 1695099 1938804 2136725 2786065 2418237 3975032 4289183 4275461 4268264 3505267 1917360 1926770 1961061 2438030 2415693 Hex1Cer(d18:1_24:1)+HCOO 4670732 4543505 4594923 4563330 4612147 2167715 3364787 3804311 3006812 4298581 5706806 5434698 5124373 4990315 4911099 3127712 3853080 3301094 3202979 3917732 4450147 6050646 5049284 6625398 5946121 1161766 1815294 1919817 2588281 2183398 3818226 3578276 3590493 3784662 2841834 2759704 2804962 2753003 3709616 3765843 Hex2Cer(d16:0_18:1)+HCOO 4871989 5091059 4552136 4362096 4095629 2647980 3999905 4391838 4870647 6139359 3217368 3314754 3065863 3043300 3049458 4053671 4630227 4590944 4161396 4714211 7904160 10261834 8686943 1661611 5710310 1022046 1258656 1278461 1794526 1414853 3192868 3093527 3253403 3190369 2566583 682825 737729 719244 578046 555637 Hex2Cer(d18:1_24:0)+HCOO 6861194 8658993 7314965 8808932 7176652 4912745 4280787 4349322 4408791 5371611 5738526 6063243 5545451 5188717 5494089 5729637 6661529 5703017 6076234 7253445 11790793 14539641 13081856 1520733 10593980 1754383 2172469 2152812 3189954 2386634 5602041 5737954 5290710 5785834 4702463 533251 557024 483518 441792 423807 Hex2Cer(d18:1_24:1)+HCOO 4656574 8870290 5960897 7387007 7435621 2128811 4499985 5432210 5483452 6325996 5693261 5844994 4957034 5155685 5238130 5540002 6124297 6689937 5512987 7305612 8532641 11356849 9397519 1903919 5259534 1720846 2135355 2393183 3063699 2501726 4974570 4973879 5054003 5041041 3869535 708615 684905 692326 461737 505558 LPC(14:0)+HCOO 142075 158260 148995 161244 167516 480427 1492546 1503795 2007346 2628437 143062 127788 123317 107793 108296 619553 693172 676247 620695 722179 24018 14368 226347 819151 1202337 1243496 1341622 1374839 0 8883 LPC(15:0)+HCOO 162559 202486 197775 203187 213435 242307 670320 710750 824270 1144933 106568 111288 95236 89615 84135 641721 685349 542364 661351 751071 25396 16894 19094 182191 274492 348484 560610 750552 639057 844669 15755 8612 1 5559 5211 15082 10106 11981 31933 53177 LPC(16:0)+HCOO 61112506 59946035 63766182 69403180 59981393 56979763 123653295 134619116 167276252 234207269 26560307 26180973 24838134 24057051 22270792 102850088 118849955 101573816 101162191 115440820 113721 214198 213813 1860834 94149270 652264 824146 933352 1187008 1010061 202052 170789 183017 196143 104942 912666 886727 848467 747908 872723 LPC(16:0)-CH3 624277 551728 653537 660405 592494 584338 1298877 1665726 1546763 2128735 297934 286023 165048 212689 357719 1104520 1212153 975286 1071050 1165036 52195 65139 52499 7709 895503 88 6140 10099 769 199 4947 7041 LPC(16:1)+HCOO 574421 771111 840746 901340 793260 1317660 3686077 4146649 5473806 6778985 190838 176537 168287 159771 125379 2326813 2289471 2529426 2636160 2480725 62411 1087472 233603 407410 519130 384700 502908 12624 15293 22235 16899 9019 LPC(17:0)+HCOO 1790586 1521209 1500301 1491002 1575033 1027416 2380362 2090044 3286315 3188340 1534966 1479625 1401666 1336981 963002 2808976 2386482 2032579 2733280 3098323 55011 2164959 11788 17711 15575 16428 12104 6015 12995 6361 4761 3273 18790 9429 5633 17659 LPC(18:0)+HCOO 58591543 52099789 53539114 59961393 53740052 40932080 90137249 107816528 100581199 163466525 43018825 46907482 40896750 39046875 38862354 72119654 86114065 76265374 75913104 77058450 58621 49123 24273 680562 83036819 278422 328109 407101 498292 442861 75045 16189 13633 49239 39023 435953 464690 465044 305874 422035 LPC(18:1)+HCOO 19287740 18822657 19580000 21484496 18717775 18068643 39112906 44291389 53298362 72583047 7126412 7123267 7777635 8056366 6855540 47422755 52620928 45493094 42377634 47440923 107694 118546 327037 939938 29475118 315383 390107 447576 633155 570270 202709 156859 192567 218579 177759 514842 517964 507632 324878 403730 LPC(18:2)+HCOO 1260123 1696467 1632106 2013509 1416131 1870197 5890357 6061279 6219708 7265527 514972 553593 502549 467483 428099 5710438 6820604 5719583 6288910 6679821 293353 453699 297686 752205 2472882 102691 154248 127524 239137 227485 33305 33385 36169 24329 15662 183393 170887 191853 101521 93640 LPC(19:0)+HCOO 202632 208096 217666 219138 186948 105169 173911 239572 254524 390442 149690 150978 176000 136252 100037 339262 329020 298316 343911 387111 9497 312217 4069 5751 9811 LPC(20:4)+HCOO 363026 341487 325848 356364 361759 380293 881517 1015006 1042766 986390 181485 158923 123379 140563 116573 811689 873392 714513 765718 935458 68041 554935 13430 24704 7954 25485 30302 5396 5445 11549 12688 30200 9577 7677 LPE(16:0)-H 626775 550990 562248 604801 558617 1322576 2788713 3810609 4736907 6895526 2367772 2253242 2284340 2195150 1656792 3383530 3976062 3263011 3359794 4004807 1522591 1492187 1485494 987710 915386 49513 94567 64358 139555 140783 113396 90095 125524 133257 103323 443918 535198 448410 306319 346357 LPE(16:1e)-H 1377123 1229955 1360270 1382626 1179251 1976250 3966943 5005760 6458532 9658699 19986313 21714478 15276752 16796385 10516786 5999262 6534150 6180284 5561038 6868488 1434896 1697911 1525193 28378 1461376 97457 111495 108845 149633 129768 174430 178251 214373 184420 147794 7895 6090 5443 4175 11285 LPE(18:0)-H 3013101 3484410 3799729 3814991 3021979 5993839 14546545 20899701 27315509 37490068 49391369 44687070 43539318 44962144 29988430 18008747 22305706 19022201 18819340 22855213 30928 80963 61118 423740 4831318 2570 20014 25255 30404 30086 29294 15331 27750 19401 15211 220852 152571 245116 39260 136951 LPE(18:1)-H 634982 517641 525449 715102 502455 1363535 2480127 3172124 5656331 6493700 2958831 4026311 3488074 3638056 1790950 3362828 4955314 4212128 4095466 4885548 704312 791750 823601 482288 1274143 18381 27679 58485 73523 97631 64691 75993 89443 61802 104571 196679 338008 216848 228915 353693 LPE(18:1e)-H 1229987 1062495 1272180 1304291 1087653 1808815 3796316 4918757 6538058 9854654 13895555 13691483 11421788 12720310 8552747 4881165 5469242 5192520 4832240 5916715 492754 732472 667685 110266 1229440 94077 111042 134497 201620 150935 196076 217020 215825 181442 153751 29749 37079 14362 23666 10858 LPE(18:2)-H 127229 135099 110676 226876 147385 258507 420708 694279 1035028 963894 47879 64040 61964 41345 51794 523802 591251 510099 517487 746618 69953 30841 58483 565714 337100 6107 11233 74483 78140 52376 39119 5811 LPE(18:2e)-H 415486 387098 419962 467673 351591 645506 1279750 1638293 1894652 2726908 8478729 7599789 5406942 7466086 4133272 2316239 2447697 2219772 2254998 2684381 426613 522093 432207 12565 494483 5258 18407 15843 38483 36515 32782 56969 78891 19773 59888 9499 5113 LPI(18:0)-H 711491 591045 610820 647868 575944 860098 842940 1605871 1901770 2383213 1358112 805729 1111400 1020402 876334 2564334 3095946 2153000 3052006 3466952 35879 15837 959187 24876 24509 26469 27146 11697 53199 50719 27181 16016 31673 10082 47189 47476 11662 13029 LPS(18:0)-H 178934 221180 203818 118282 191119 807528 596633 1582399 1771209 1739982 2279084 1050737 2133218 2161042 1156076 3575419 4131911 3104411 3638833 7093637 76247 47390 110989 155239 4702 5230 4817 4360 4159 5503 1921 5784 4612 PC(16:0_14:0)+HCOO 1159080 1219096 1214875 1342133 1198707 1144261 2404986 2748288 2837603 3419052 76808 77715 59943 45010 45201 131354 87838 115250 134959 137860 0 8932 10349 2016883 6617 6352 5362 2096 2643 3480 767 7002 6075 10508 6987 PC(16:0_16:0)+HCOO 32053509 30079919 32309473 33826883 30217051 19824484 41007955 39687228 47827884 56460282 8186302 8278073 7200044 7134728 6589662 6689018 7382817 6883548 7008605 7599133 453672 36555 36485 974737 50464217 206688 276388 288571 360170 343314 36594 22124 22395 39289 12085 508566 501070 459037 419760 433331 PC(16:0_16:1)+HCOO 5617453 5415677 5764430 6406782 5514132 4165866 8371744 8944095 9299254 10445275 210527 227892 159194 186786 149201 784179 886146 599519 629699 718879 37769 16694 34752 721193 9621210 17829 53849 42319 9484 63392 26213 16361 14667 38928 18058 326610 345393 354910 301525 317099 PC(16:0_18:1)+HCOO 60342813 57840018 60713836 69475389 58825552 37949386 63795111 69417018 76527703 86397466 5497660 5664255 4536771 4765948 3959291 11114993 12281109 10890338 11857208 12584698 227193 188723 358159 11593924 98110556 855232 1103626 1159020 1576618 1590286 392376 317055 332726 435866 295727 5536453 5489592 5394670 5115265 5341132 PC(16:0_18:2)+HCOO 17234822 17544313 17389446 21089226 17472423 12025673 20533371 23175250 22961342 27622279 1832484 1918891 1099088 1664676 1345969 5347674 5084993 5220623 4473233 7089852 313987 718637 708738 1170485 25834343 112690 214360 234449 296638 245721 51801 76051 54715 72884 62175 651346 454461 525441 464144 520369 PC(16:0_20:4)+HCOO 2182959 2162377 1517857 1786729 1451444 1272280 2824951 3194181 3179224 2856624 311319 294973 233687 290691 249424 533067 509600 525562 496180 599434 4402 11418 182794 2627541 5913 4465 13594 4461 58047 49638 24935 35678 29517 PC(16:1_14:0)-CH3 8688 29583 6231 10115 4289 4941 23797 25341 40159 82206 17717 6373 4170 5601 0 7368 5696 4864 175949 194346 146703 13929349 2736236 3671008 3555538 3861740 7797229 175370 212952 211551 184261 231281 4279721 5287431 6018790 3835218 5060862 PC(16:1_18:2)+HCOO 57496 41489 63149 110930 68086 105835 397163 444878 470352 485476 5007 12545 19518 4720 27192 29324 1226269 1358670 1254512 67339 148358 5519 26229 15494 15553 9545 3056 PC(16:1e_16:0)+HCOO 1164690 1511101 1186646 1173999 1098276 230861 753547 1206467 1028270 1344577 1130363 1110289 952854 936769 775828 500231 477432 500735 511168 603621 18125 25824 22543 260676 1822468 6650 6827 19428 36020 24088 36572 17445 52620 6985 70034 126370 96372 171937 177335 PC(16:1e_20:4)+HCOO 273660 524197 361006 368211 477875 384629 591604 650523 666801 646931 637260 674324 455068 523579 413191 105107 128888 124048 106048 118813 4400 707343 3694 4067 226 5431 17350 PC(18:0_16:0)+HCOO 4877391 4552631 4581251 5131685 4710560 3608752 7300097 8155147 9189766 10112930 1728391 1764531 1399437 1905826 1320334 1299605 1469165 1316178 1378246 1336438 70442 32926 30994 319337 7145553 47404 27858 48633 65650 137138 24578 20852 33065 19037 15405 318957 284567 193902 106139 154028 PC(18:0_18:1)+HCOO 13794081 13291669 13830425 15150189 13893751 10510648 17419324 18177646 21434298 22930917 1478370 1483119 1233869 1353647 1107652 3816290 4051020 3643435 3710140 3734574 65209 44938 29518 2742701 19287760 391113 535498 513461 635008 772720 100134 134222 109811 129907 88500 1350281 1342658 1361646 1512041 1479430 PC(18:0_18:2)+HCOO 11117475 9590722 10442135 12514458 10036665 6906597 12412240 14126880 15373800 17389846 1380734 1538725 1210549 1207610 872559 3747351 3786571 3792347 3430940 4237157 183672 383662 345310 3659915 18639891 621707 911040 975226 1294757 1438867 323656 247643 277271 335057 268996 1616456 1511547 1441438 1639227 1411007 PC(18:0_20:4)+HCOO 1634795 1695976 1730580 1826135 1670078 1577798 3371691 3656509 3856915 3558293 369014 389635 321396 361203 277038 655817 652711 647244 606128 730502 38835 3958495 6088 4563 13072 21314 13941 15574 7268 12297 PC(18:1_18:1)+HCOO 5746623 5798058 6007756 6884593 5487849 4261067 7694149 8169710 8382994 9173649 1011541 1082578 557672 826713 701940 2145494 1675846 1548892 1986317 2411099 271260 558308 580840 18374722 9325738 3554971 5168374 5583303 6774321 8345385 743299 864294 868287 910163 910464 8235123 8187096 8163652 6897619 8598592 PC(18:1_18:2)+HCOO 2588175 2883817 4448177 3360895 3316061 1250536 3072992 3330037 3448580 3761936 474726 460861 280043 337153 333790 1260550 1235568 1608804 1554658 1964903 2105839 2645175 2550534 1590534 6750123 286884 354954 430240 420718 623402 226840 215068 201287 215053 217156 319970 252831 479014 239853 229197 PC(18:1e_16:0)+HCOO 4678297 4908999 4738224 5699836 4889290 2674535 4231377 5182975 5368121 6298409 1260734 1165728 986546 1068524 510688 1507437 1653224 1476084 1560076 1708600 288263 143699 333894 307547 8128077 69751 171182 89338 176699 65634 106744 89316 34385 95635 23208 117945 96315 97981 117281 95191 PC(18:2_18:2)+HCOO 2421 10474 38315 60558 155341 77819 254350 373552 274601 230301 6158 4759 98463 116609 92874 96281 118387 2713540 3334904 3276639 914569 112872 19684 49879 44173 89752 87620 11517 19483 18459 32318 15848 145038 138781 154036 51959 86993 PC(19:1_18:1)+HCOO 236936 168162 140475 32728 129217 96743 84216 214135 101107 44650 10098 8240 17527 6534 6782 26925 16805 43825 9231 35145 13352 26457 9581 8026716 83886 753277 1040818 1149976 1296172 1728438 71384 42543 56234 51079 17241 3343413 3325266 3291849 3913890 3984003 PC(19:1_18:1)-CH3 50767 31993 60509 16455 27895 90686 6908 65371 145011 27897 15208 1455 1938 5026 6165 9346 26260 9817 6511 3998 13970 7674 4474298 51267 460287 646597 679332 887791 1000572 343370 346583 325563 372124 320275 1947254 2036757 2068255 2192587 2246006 PC(19:1_19:1)+HCOO 3566524 2777811 3839755 2581114 2964353 3341079 2733419 3344306 3151250 2834066 182649 224020 104806 140964 96237 1030378 801656 781672 955861 826095 1063 9427 1636 398761 2452528 196042 262583 304163 394019 426937 267595 307440 278522 369598 259608 236903 168626 143828 163692 152294 PE(15:0_16:0)-H 4399 4863 4732 7179 3179 4215 1884 6209 6931 1 49239 51266 1930507 128291 165982 128371 181778 256196 12733 36358 42920 15643 26674 716019 837913 839768 623297 822934 PE(15:0_18:1)-H 9165 4846 0 2199 5154 5257 5083729 149987 165963 181423 189463 245053 172948 258068 199943 145162 212434 2422275 2348494 2487164 2306178 2267482 PE(16:0_16:0)-H 8716 6895 25102 67328 81550 99609 12492 6779 90284 7539 16632 9839 6161 342373 808 2405522 24445 220251 298706 254458 301452 518819 117196 96728 91163 118435 100367 933271 917715 894587 1831703 1033621 PE(16:0_16:1)-H 8688 29583 6231 10115 4289 4941 23797 25341 40159 82206 17717 6373 4170 5601 0 7368 5696 4864 173327 194346 146703 13929349 2736236 3671008 3555538 3861740 7797229 175370 212952 211551 101655 231281 4279721 5287431 6018790 3835218 5060862 PE(16:0_18:1)-H 228869 219096 218003 392375 148410 343154 602106 843015 1174018 1260433 138183 117268 167293 114421 90918 868818 111807 101021 363176 176116 2478367 447060 630421 10534405 432372 512553 763174 758127 829945 1092349 464187 737810 752334 769313 783693 4886488 4901263 4927600 4518600 4701902 PE(16:0_19:0)-H 0 7493 3415 3610 2 6636 2730 14304 4668 2343526 134604 201953 207296 258269 312680 227750 268202 273946 219588 265291 1122131 1047514 1027624 899050 1127480 PE(16:1_14:0)-H 73844 72484 45930 92216 66875 45747 45506 28130 52609 81391 6677 44845 32520 11131 3017 4255687 63957 237981 230325 349066 369777 823277 4933 1836232 1858573 2067160 1584170 1742880 PE(16:1_16:1)-H 383140 213084 396632 395120 377278 323054 272914 288578 283240 261258 26331 10164 9120 7403 9254 242006 381722 290303 362566 338534 41934 66004 50247 5238214 519227 3010064 4326387 3882399 4614967 9517517 23359 56613 22220 42311 27257 2606311 2481974 1883911 2347108 2404798 PE(16:1_18:1)-H 17544 28675 18748 11552 5987 30959 18079 5478 39564 14483 3739 28908 10811 232161 410362 432558 9011546 7620 249588 329721 335743 289809 627251 114844 110903 44107 116016 92793 4216367 3913317 3851408 4918367 3677535 PE(16:1_19:0)-H 59603 14553 9365 6781 11560 19472 11947 36169 12786 6122 6966 14153 24239 13979 11109 11767 12599 6380599 116468 125955 160938 189476 220653 35279 52732 110392 68600 80442 2281952 2049290 2606620 2133136 2109357 PE(16:1e_20:4)-H 157292 139140 194995 237641 146481 336293 624187 963683 1299022 1159108 610761 590398 529765 543328 432943 215008 235036 254598 201594 326077 10982 16393 316278 10742 17249 15032 32834 33637 7246 6037 3047 10475 7149 PE(17:1_15:0)-H 26700 22761 16080 31703 4958 15006 109778 139851 33281 184928 4750 34344 6735 55737 0 11324 14512 93899 13483 15865 6607 34052 16133 1797573 31899 19811 22685 46271 39492 42849 0 41869 9149 3656 5092 748431 793050 729484 806130 769860 PE(17:1_16:0)-H 9427 1589194 249292 236334 8669017 144785 170503 177233 222924 362432 70281 105243 106957 77751 94593 3677989 3293235 3336053 3518640 3909136 PE(18:0_18:1)-H 444396 390160 395436 468928 377292 487348 845312 1207936 1700854 1672675 281851 290114 84807 252879 135473 269759 211127 449545 211491 360799 116667 194274 144857 1139318 758598 99743 126865 130520 81468 119797 133938 158944 149677 138434 117861 442759 444042 467471 412355 469855 PE(18:0_20:4)-H 98001 108252 148933 146585 65978 297997 541316 892276 1154394 1081342 249363 257231 182779 222710 166281 225787 194015 175310 217725 233309 1081 52589 234085 9362 7415 14654 8406 PE(18:1_18:1)-H 32802 15263 29507 39305 79912 209960 255767 363222 280505 61092 34644 40778 57328 43471 117239 60493 6807 50086 66250 166056 261126 296222 6952171 50261 604851 861823 793602 940886 1258553 177127 218054 199033 191430 226623 3467901 3579715 3592983 3563208 3650195 PE(18:1e_20:4)-H 95480 78531 104711 88300 126116 250936 527981 898703 1118062 1000340 700705 772481 609127 680468 428970 164922 204169 200781 162466 243520 56038 7340 9405 202578 5317 11234 5685 5517 5412 PE(18:2_18:2)-H 9035 1899 5154 6513 5261 4233 4190 3395 507151 645720 552116 264543 5059 11641 6607 45640 29413 50619 17805 27187 PE(19:1_16:0)-H 40037 19800 38985 58980 39277 39030 21645 8577 87045 8135 6440 8208 7081 17246 108125 35744 11453 46473 36852 620008 40770 69905 2543532 10092 272935 358036 340790 337032 513431 110571 97222 99284 94035 51232 842771 855795 1126016 1268006 1365939 PE(19:1_18:1)-H 34550 29731 27328 7713 99429 59931 88661 20702 45192 97837 26484 78406 60158 46518 64442 12693 185894 31846 10151 21475 71931 52352 3263252 16880 227950 226613 364507 303252 414962 114526 107174 227455 239560 27918 1482281 1308368 1351223 1829898 1570695 PE(19:1_19:1)-H 229227 184195 220363 147976 190563 135724 151998 210520 238091 305597 2140 6627 17444 10403 49857 16133 12900 4807 1958986 171292 6404 16912 27710 42623 5229 5177 9818 8497 936031 942042 944566 1100779 1054975 PE(19:1_20:1)-H 3502 31993 63554 50329 37514 86343 66918 64311 135712 51169 12625 689 6681 5026 3261 9346 19924 9817 6511 3998 10525 23501 4416146 18081 458793 646752 678145 886626 987151 343180 345719 325563 370038 318293 1960776 2067978 2068289 2048773 2274309 PG(15:0_15:0)-H 1518700 4172966 1520630 1716599 4707782 2097395 1014791 917023 2410237 569581 223261 416581 547616 240242 269799 3312252 2294344 653043 1758156 1727938 4899 5549 34693 4524849 1250778 5789 40522 26457 58731 39466 10745 5224 5198 3322 2342589 2197425 2393654 2182001 1645644 PG(15:0_16:0)-H 6954 157607 517 23402 145459 5139 388 4816 37669 15097 2156 5543 3628112 5007 18821 29392 19683 48133 66186 4046 5553 1615384 1575290 1563941 1644378 1434720 PG(15:0_17:0)-H 57559 168247 36191 55520 120187 70741 27120 54164 39204 49963 14672 27697 16831 23222 19412 20071 33253 27269 41333 53495 4352 2773542 543988 47760 59071 67047 130474 112988 8491 9531 4738 10948 5068 1145182 1319547 1231184 1166840 1477958 PG(16:0_16:0)-H 8268 48527 2749 5410 76030 5624 4173 34003 7401 8094 9767 10060 26505 6462 22307 51933 19980 29652 8861 16299 107580 29329 52830 864631 22126 123692 127483 164815 226253 245321 148267 16311 4963 142491 308412 326935 266403 380907 389956 PG(16:0_16:1)-H 7698 10238 15675 11099 7298 10412 523 137517 28904 35821 82112 187353 59939 75825 31897 5490 4842 2699 21621 12836 7034 5598 4531 2170373 7098 619219 932887 1030230 1215769 1454434 643320 17004 43660 650570 4536 858585 914666 916370 949382 1062532 PG(16:0_18:1)-H 89819 99023 106274 41313 56511 42384 63664 116645 39249 128197 107777 146084 104502 123562 26029 21468 25794 11191 11745 22725 340356 14807 68136 8916551 70286 402948 507215 569608 778170 727215 185967 28449 8961 201614 19918 3751426 3064212 3705279 4263254 3743255 PG(17:1_16:0)-H 6119 8271 4103 2630 0 3484 8322 1902 9401 182 6654 360 3792 529 1410 365 1694 427404 5781 7652 1013573 3075 93159 136407 101698 178707 183748 13653 11752 1061 6220 354289 364309 375964 338533 413451 PG(18:0_18:1)-H 66813 66700 75356 101696 118554 61240 15112 139794 126971 143145 6875 33368 13054 7374 10368 21676 4983 7354 1549285 190290 212831 276119 314145 389668 457166 4807 6076 4688 5257 585398 571282 550277 654596 690771 PG(18:1_18:1)-H 754907 1156047 3214962 869355 1613015 384710 295976 338662 309910 706345 423425 491789 391401 354400 503293 127832 153299 117458 112570 160480 41155 2707335 2701 4875 10793 7299 24238 8996 46705 24258 PG(19:1_18:1)-H 4850 15571 2841 20871 5809 1372 5729 10342 7482 12777 13406 15951 11336 5056 2634 3149 7518 1794 1420011 4216 146669 194409 257279 307341 341794 5677 7045 19024 4447 607415 591342 589759 639233 628532 PI(16:0_16:0)-H 26339 25161 23498 14840 23938 9947 6565 3787 3173 1026 862 399 32532 16660 12801 38198 36754 2649 1668 369363 24987 248386 283333 173603 412206 381593 358428 391968 265421 390935 396462 139012 133674 321033 71917 197242 PI(16:0_17:0)-H 106875 50182 121666 23558 44568 30949 8 12267 19338 14033 8259 0 8591 9087 13543 6795 5587 2217445 289339 244345 260187 312658 278129 301764 309447 343276 337085 291226 553074 614949 558346 513021 498207 PI(16:0_18:1)-H 193538 530767 303893 26704 547256 132367 347931 367165 294708 494527 13491 94825 6429 12348 5135 42023 15319 13550 19411 6384 7426 19841 11598 2808574 185560 148528 186338 204179 303693 253831 379078 155891 168233 432183 148754 1516023 1490496 1153681 1594131 1388799 PI(16:0_19:0)-H 2075186 1671156 2033310 1092349 1778254 26577 44449 7971 53517 7676 25178 16838 7847 2199 5387 13243247 123284 1897234 2595574 2756538 3537702 3070725 849642 845543 660174 849121 736238 6064445 5963232 5935740 4733415 4855063 PI(17:0_17:0)-H 938767 101358 159191 12315 35252 9457 5495 109655 11694 31326 302144 182869 8921 8993 5808 2508 17698 3773931 14207 152344 208980 127467 176964 333805 964625 231621 248980 975501 203573 1807116 1791610 1840992 1666839 2010947 PI(18:0_20:4)-H 1007384 1312839 1124667 1026791 1294413 1207738 2573324 3089523 3016143 3323545 1115964 1087897 879385 919108 694495 797579 872342 797421 786007 981119 14186 2343500 7337 6395 PS(18:0_18:1)-H 1034946 1107287 1593363 911220 880763 1746873 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name LipidGroup Class FattyAcid FA1 FA2 CalcMz IonFormula Cer(d12:0_18:1)+HCOO Cer(d30:1)+HCOO Cer (d12:0_18:1) (d12:0) (18:1) 526.4476975 C31 H60 O5 N1 Cer(d13:0_22:0)+HCOO Cer(d35:0)+HCOO Cer (d13:0_22:0) (d13:0) (22:0) 598.5415975 C36 H72 O5 N1 Cer(d14:2_22:0)+HCOO Cer(d36:2)+HCOO Cer (d14:2_22:0) (d14:2) (22:0) 608.5259475 C37 H70 O5 N1 Cer(d15:0_20:2)+HCOO Cer(d35:2)+HCOO Cer (d15:0_20:2) (d15:0) (20:2) 594.5102975 C36 H68 O5 N1 Cer(d15:0_22:1)+HCOO Cer(d37:1)+HCOO Cer (d15:0_22:1) (d15:0) (22:1) 624.5572475 C38 H74 O5 N1 Cer(d15:0_26:3)+HCOO Cer(d41:3)+HCOO Cer (d15:0_26:3) (d15:0) (26:3) 676.5885475 C42 H78 O5 N1 Cer(d16:1_16:0)+HCOO Cer(d32:1)+HCOO Cer (d16:1_16:0) (d16:1) (16:0) 554.4789975 C33 H64 O5 N1 Cer(d16:1_16:1)+HCOO Cer(d32:2)+HCOO Cer (d16:1_16:1) (d16:1) (16:1) 552.4633475 C33 H62 O5 N1 Cer(d16:1_18:1)+HCOO Cer(d34:2)+HCOO Cer (d16:1_18:1) (d16:1) (18:1) 580.4946475 C35 H66 O5 N1 Cer(d16:1_24:2)+HCOO Cer(d40:3)+HCOO Cer (d16:1_24:2) (d16:1) (24:2) 662.5728975 C41 H76 O5 N1 Cer(d16:2_22:0)+HCOO Cer(d38:2)+HCOO Cer (d16:2_22:0) (d16:2) (22:0) 636.5572475 C39 H74 O5 N1 Cer(d16:2_22:0+O)+HCOO Cer(d38:2+O)+HCOO Cer (d16:2_22:0+O) (d16:2) (22:0+O) 652.5521625 C39 H74 O6 N1 Cer(d17:0_18:1)+HCOO Cer(d35:1)+HCOO Cer (d17:0_18:1) (d17:0) (18:1) 596.5259475 C36 H70 O5 N1 Cer(d17:1_14:0)+HCOO Cer(d31:1)+HCOO Cer (d17:1_14:0) (d17:1) (14:0) 540.4633475 C32 H62 O5 N1 Cer(d17:1_16:0)+HCOO Cer(d33:1)+HCOO Cer (d17:1_16:0) (d17:1) (16:0) 568.4946475 C34 H66 O5 N1 Cer(d17:1_22:0)+HCOO Cer(d39:1)+HCOO Cer (d17:1_22:0) (d17:1) (22:0) 652.5885475 C40 H78 O5 N1 Cer(d17:1_24:1)+HCOO Cer(d41:2)+HCOO Cer (d17:1_24:1) (d17:1) (24:1) 678.6041975 C42 H80 O5 N1 Cer(d18:0_16:0)+HCOO Cer(d34:0)+HCOO Cer (d18:0_16:0) (d18:0) (16:0) 584.5259475 C35 H70 O5 N1 Cer(d18:0_24:0)+HCOO Cer(d42:0)+HCOO Cer (d18:0_24:0) (d18:0) (24:0) 696.6511475 C43 H86 O5 N1 Cer(d18:0_24:1)+HCOO Cer(d42:1)+HCOO Cer (d18:0_24:1) (d18:0) (24:1) 694.6354975 C43 H84 O5 N1 Cer(d18:1_16:0)+HCOO Cer(d34:1)+HCOO Cer (d18:1_16:0) (d18:1) (16:0) 582.5102975 C35 H68 O5 N1 Cer(d18:1_16:0)-H Cer(d34:1)-H Cer (d18:1_16:0) (d18:1) (16:0) 536.5048175 C34 H66 O3 N1 Cer(d18:1_17:0)+HCOO Cer(d35:1)+HCOO Cer (d18:1_17:0) (d18:1) (17:0) 596.5259475 C36 H70 O5 N1 Cer(d18:1_17:0+O)+HCOO Cer(d35:1+O)+HCOO Cer (d18:1_17:0+O) (d18:1) (17:0+O) 612.5208625 C36 H70 O6 N1 Cer(d18:1_18:0)+HCOO Cer(d36:1)+HCOO Cer (d18:1_18:0) (d18:1) (18:0) 610.5415975 C37 H72 O5 N1 Cer(d18:1_18:1)+HCOO Cer(d36:2)+HCOO Cer (d18:1_18:1) (d18:1) (18:1) 608.5259475 C37 H70 O5 N1 Cer(d18:1_18:2)+HCOO Cer(d36:3)+HCOO Cer (d18:1_18:2) (d18:1) (18:2) 606.5102975 C37 H68 O5 N1 Cer(d18:1_20:0)+HCOO Cer(d38:1)+HCOO Cer (d18:1_20:0) (d18:1) (20:0) 638.5728975 C39 H76 O5 N1 Cer(d18:1_22:0)+HCOO Cer(d40:1)+HCOO Cer (d18:1_22:0) (d18:1) (22:0) 666.6041975 C41 H80 O5 N1 Cer(d18:1_22:0)-H Cer(d40:1)-H Cer (d18:1_22:0) (d18:1) (22:0) 620.5987175 C40 H78 O3 N1 Cer(d18:1_23:0)+HCOO Cer(d41:1)+HCOO Cer (d18:1_23:0) (d18:1) (23:0) 680.6198475 C42 H82 O5 N1 Cer(d18:1_24:0)+HCOO Cer(d42:1)+HCOO Cer (d18:1_24:0) (d18:1) (24:0) 694.6354975 C43 H84 O5 N1 Cer(d18:1_24:0)-H Cer(d42:1)-H Cer (d18:1_24:0) (d18:1) (24:0) 648.6300175 C42 H82 O3 N1 Cer(d18:1_24:1)+HCOO Cer(d42:2)+HCOO Cer (d18:1_24:1) (d18:1) (24:1) 692.6198475 C43 H82 O5 N1 Cer(d18:1_24:1)-H Cer(d42:2)-H Cer (d18:1_24:1) (d18:1) (24:1) 646.6143675 C42 H80 O3 N1 Cer(d18:1_24:2)+HCOO Cer(d42:3)+HCOO Cer (d18:1_24:2) (d18:1) (24:2) 690.6041975 C43 H80 O5 N1 Cer(d18:1_25:0)+HCOO Cer(d43:1)+HCOO Cer (d18:1_25:0) (d18:1) (25:0) 708.6511475 C44 H86 O5 N1 Cer(d18:1_26:0)+HCOO Cer(d44:1)+HCOO Cer (d18:1_26:0) (d18:1) (26:0) 722.6667975 C45 H88 O5 N1 Cer(d18:1_26:1)+HCOO Cer(d44:2)+HCOO Cer (d18:1_26:1) (d18:1) (26:1) 720.6511475 C45 H86 O5 N1 Cer(d18:1_26:2)+HCOO Cer(d44:3)+HCOO Cer (d18:1_26:2) (d18:1) (26:2) 718.6354975 C45 H84 O5 N1 Cer(d18:2_16:0)+HCOO Cer(d34:2)+HCOO Cer (d18:2_16:0) (d18:2) (16:0) 580.4946475 C35 H66 O5 N1 Cer(d18:2_18:0)-H Cer(d36:2)-H Cer (d18:2_18:0) (d18:2) (18:0) 562.5204675 C36 H68 O3 N1 Cer(d18:2_18:2)+HCOO Cer(d36:4)+HCOO Cer (d18:2_18:2) (d18:2) (18:2) 604.4946475 C37 H66 O5 N1 Cer(d18:2_20:0)+HCOO Cer(d38:2)+HCOO Cer (d18:2_20:0) (d18:2) (20:0) 636.5572475 C39 H74 O5 N1 Cer(d18:2_21:0)+HCOO Cer(d39:2)+HCOO Cer (d18:2_21:0) (d18:2) (21:0) 650.5728975 C40 H76 O5 N1 Cer(d18:2_22:0)+HCOO Cer(d40:2)+HCOO Cer (d18:2_22:0) (d18:2) (22:0) 664.5885475 C41 H78 O5 N1 Cer(d18:2_23:0)+HCOO Cer(d41:2)+HCOO Cer (d18:2_23:0) (d18:2) (23:0) 678.6041975 C42 H80 O5 N1 Cer(d18:2_24:2)+HCOO Cer(d42:4)+HCOO Cer (d18:2_24:2) (d18:2) (24:2) 688.5885475 C43 H78 O5 N1 Cer(d19:1_18:0)+HCOO Cer(d37:1)+HCOO Cer (d19:1_18:0) (d19:1) (18:0) 624.5572475 C38 H74 O5 N1 Cer(d19:1_24:0)+HCOO Cer(d43:1)+HCOO Cer (d19:1_24:0) (d19:1) (24:0) 708.6511475 C44 H86 O5 N1 Cer(d19:1_24:1)+HCOO Cer(d43:2)+HCOO Cer (d19:1_24:1) (d19:1) (24:1) 706.6354975 C44 H84 O5 N1 Cer(d20:0_21:0)+HCOO Cer(d41:0)+HCOO Cer (d20:0_21:0) (d20:0) (21:0) 682.6354975 C42 H84 O5 N1 Cer(d20:0_25:0)+HCOO Cer(d45:0)+HCOO Cer (d20:0_25:0) (d20:0) (25:0) 738.6980975 C46 H92 O5 N1 Cer(d22:0_24:1)+HCOO Cer(d46:1)+HCOO Cer (d22:0_24:1) (d22:0) (24:1) 750.6980975 C47 H92 O5 N1 Cer(d24:0_17:0)+HCOO Cer(d41:0)+HCOO Cer (d24:0_17:0) (d24:0) (17:0) 682.6354975 C42 H84 O5 N1 Cer(d24:2_18:1)+HCOO Cer(d42:3)+HCOO Cer (d24:2_18:1) (d24:2) (18:1) 690.6041975 C43 H80 O5 N1 Cer(m17:1_25:0)+HCOO Cer(m42:1)+HCOO Cer (m17:1_25:0) (m17:1) (25:0) 678.6405825 C43 H84 O4 N1 Cer(t16:1_16:1)+HCOO Cer(t32:2)+HCOO Cer (t16:1_16:1) (t16:1) (16:1) 568.4582625 C33 H62 O6 N1 Cer(t16:1_23:0)+HCOO Cer(t39:1)+HCOO Cer (t16:1_23:0) (t16:1) (23:0) 668.5834625 C40 H78 O6 N1 Cer(t16:1_24:1)+HCOO Cer(t40:2)+HCOO Cer (t16:1_24:1) (t16:1) (24:1) 680.5834625 C41 H78 O6 N1 Cer(t16:1_26:2)+HCOO Cer(t42:3)+HCOO Cer (t16:1_26:2) (t16:1) (26:2) 706.5991125 C43 H80 O6 N1 Cer(t17:0_15:0+O)+HCOO Cer(t32:0+O)+HCOO Cer (t17:0_15:0+O) (t17:0) (15:0+O) 588.4844775 C33 H66 O7 N1 Cer(t17:0_16:0)+HCOO Cer(t33:0)+HCOO Cer (t17:0_16:0) (t17:0) (16:0) 586.5052125 C34 H68 O6 N1 Cer(t17:0_17:0+O)+HCOO Cer(t34:0+O)+HCOO Cer (t17:0_17:0+O) (t17:0) (17:0+O) 616.5157775 C35 H70 O7 N1 Cer(t17:0_19:1)+HCOO Cer(t36:1)+HCOO Cer (t17:0_19:1) (t17:0) (19:1) 626.5365125 C37 H72 O6 N1 Cer(t17:0_24:0+O)+HCOO Cer(t41:0+O)+HCOO Cer (t17:0_24:0+O) (t17:0) (24:0+O) 714.6253275 C42 H84 O7 N1 Cer(t17:0_25:0+O)+HCOO Cer(t42:0+O)+HCOO Cer (t17:0_25:0+O) (t17:0) (25:0+O) 728.6409775 C43 H86 O7 N1 Cer(t17:1_15:0)+HCOO Cer(t32:1)+HCOO Cer (t17:1_15:0) (t17:1) (15:0) 570.4739125 C33 H64 O6 N1 Cer(t17:1_16:1)+HCOO Cer(t33:2)+HCOO Cer (t17:1_16:1) (t17:1) (16:1) 582.4739125 C34 H64 O6 N1 Cer(t17:1_18:1)+HCOO Cer(t35:2)+HCOO Cer (t17:1_18:1) (t17:1) (18:1) 610.5052125 C36 H68 O6 N1 Cer(t17:1_23:0+O)+HCOO Cer(t40:1+O)+HCOO Cer (t17:1_23:0+O) (t17:1) (23:0+O) 698.5940275 C41 H80 O7 N1 Cer(t17:1_24:1)+HCOO Cer(t41:2)+HCOO Cer (t17:1_24:1) (t17:1) (24:1) 694.5991125 C42 H80 O6 N1 Cer(t17:1_25:0+O)+HCOO Cer(t42:1+O)+HCOO Cer (t17:1_25:0+O) (t17:1) (25:0+O) 726.6253275 C43 H84 O7 N1 Cer(t18:0_16:0)+HCOO Cer(t34:0)+HCOO Cer (t18:0_16:0) (t18:0) (16:0) 600.5208625 C35 H70 O6 N1 Cer(t18:0_18:0+O)+HCOO Cer(t36:0+O)+HCOO Cer (t18:0_18:0+O) (t18:0) (18:0+O) 644.5470775 C37 H74 O7 N1 Cer(t18:0_18:1)+HCOO Cer(t36:1)+HCOO Cer (t18:0_18:1) (t18:0) (18:1) 626.5365125 C37 H72 O6 N1 Cer(t18:0_20:0)+HCOO Cer(t38:0)+HCOO Cer (t18:0_20:0) (t18:0) (20:0) 656.5834625 C39 H78 O6 N1 Cer(t18:0_20:0+O)+HCOO Cer(t38:0+O)+HCOO Cer (t18:0_20:0+O) (t18:0) (20:0+O) 672.5783775 C39 H78 O7 N1 Cer(t18:0_22:0)+HCOO Cer(t40:0)+HCOO Cer (t18:0_22:0) (t18:0) (22:0) 684.6147625 C41 H82 O6 N1 Cer(t18:0_23:0)+HCOO Cer(t41:0)+HCOO Cer (t18:0_23:0) (t18:0) (23:0) 698.6304125 C42 H84 O6 N1 Cer(t18:0_24:0)+HCOO Cer(t42:0)+HCOO Cer (t18:0_24:0) (t18:0) (24:0) 712.6460625 C43 H86 O6 N1 Cer(t18:0_24:1)+HCOO Cer(t42:1)+HCOO Cer (t18:0_24:1) (t18:0) (24:1) 710.6304125 C43 H84 O6 N1 Cer(t18:0_24:2)+HCOO Cer(t42:2)+HCOO Cer (t18:0_24:2) (t18:0) (24:2) 708.6147625 C43 H82 O6 N1 Cer(t18:0_25:0)+HCOO Cer(t43:0)+HCOO Cer (t18:0_25:0) (t18:0) (25:0) 726.6617125 C44 H88 O6 N1 Cer(t18:0_25:0+O)+HCOO Cer(t43:0+O)+HCOO Cer (t18:0_25:0+O) (t18:0) (25:0+O) 742.6566275 C44 H88 O7 N1 Cer(t18:0_26:0)+HCOO Cer(t44:0)+HCOO Cer (t18:0_26:0) (t18:0) (26:0) 740.6773625 C45 H90 O6 N1 Cer(t18:0_26:0+O)+HCOO Cer(t44:0+O)+HCOO Cer (t18:0_26:0+O) (t18:0) (26:0+O) 756.6722775 C45 H90 O7 N1 Cer(t18:1_14:0)+HCOO Cer(t32:1)+HCOO Cer (t18:1_14:0) (t18:1) (14:0) 570.4739125 C33 H64 O6 N1 Cer(t18:1_15:0)+HCOO Cer(t33:1)+HCOO Cer (t18:1_15:0) (t18:1) (15:0) 584.4895625 C34 H66 O6 N1 Cer(t18:1_16:0)+HCOO Cer(t34:1)+HCOO Cer (t18:1_16:0) (t18:1) (16:0) 598.5052125 C35 H68 O6 N1 Cer(t18:1_22:0)+HCOO Cer(t40:1)+HCOO Cer (t18:1_22:0) (t18:1) (22:0) 682.5991125 C41 H80 O6 N1 Cer(t18:1_24:1)+HCOO Cer(t42:2)+HCOO Cer (t18:1_24:1) (t18:1) (24:1) 708.6147625 C43 H82 O6 N1 Cer(t18:1_26:0)+HCOO Cer(t44:1)+HCOO Cer (t18:1_26:0) (t18:1) (26:0) 738.6617125 C45 H88 O6 N1 Cer(t18:1_26:0+O)+HCOO Cer(t44:1+O)+HCOO Cer (t18:1_26:0+O) (t18:1) (26:0+O) 754.6566275 C45 H88 O7 N1 Cer(t20:0_16:0)+HCOO Cer(t36:0)+HCOO Cer (t20:0_16:0) (t20:0) (16:0) 628.5521625 C37 H74 O6 N1 Cer(t20:0_25:0)+HCOO Cer(t45:0)+HCOO Cer (t20:0_25:0) (t20:0) (25:0) 754.6930125 C46 H92 O6 N1 Cer(t20:0_26:0)+HCOO Cer(t46:0)+HCOO Cer (t20:0_26:0) (t20:0) (26:0) 768.7086625 C47 H94 O6 N1 Cer(t20:1_17:0)+HCOO Cer(t37:1)+HCOO Cer (t20:1_17:0) (t20:1) (17:0) 640.5521625 C38 H74 O6 N1 Hex1Cer(d18:1_16:0)+HCOO Hex1Cer(d34:1)+HCOO Hex1Cer (d18:1_16:0) (d18:1) (16:0) 744.5631225 C41 H78 O10 N1 Hex1Cer(d18:1_22:0)+HCOO Hex1Cer(d40:1)+HCOO Hex1Cer (d18:1_22:0) (d18:1) (22:0) 828.6570225 C47 H90 O10 N1 Hex1Cer(d18:1_23:0)+HCOO Hex1Cer(d41:1)+HCOO Hex1Cer (d18:1_23:0) (d18:1) (23:0) 842.6726725 C48 H92 O10 N1 Hex1Cer(d18:1_24:0)+HCOO Hex1Cer(d42:1)+HCOO Hex1Cer (d18:1_24:0) (d18:1) (24:0) 856.6883225 C49 H94 O10 N1 Hex1Cer(d18:1_24:1)+HCOO Hex1Cer(d42:2)+HCOO Hex1Cer (d18:1_24:1) (d18:1) (24:1) 854.6726725 C49 H92 O10 N1 Hex2Cer(d16:0_18:1)+HCOO Hex2Cer(d34:1)+HCOO Hex2Cer (d16:0_18:1) (d16:0) (18:1) 906.6159475 C47 H88 O15 N1 Hex2Cer(d18:1_24:0)+HCOO Hex2Cer(d42:1)+HCOO Hex2Cer (d18:1_24:0) (d18:1) (24:0) 1018.741148 C55 H104 O15 N1 Hex2Cer(d18:1_24:1)+HCOO Hex2Cer(d42:2)+HCOO Hex2Cer (d18:1_24:1) (d18:1) (24:1) 1016.725498 C55 H102 O15 N1 LPC(14:0)+HCOO LPC(14:0)+HCOO LPC (14:0) (14:0) 512.2993955 C23 H47 O9 N1 P1 LPC(15:0)+HCOO LPC(15:0)+HCOO LPC (15:0) (15:0) 526.3150455 C24 H49 O9 N1 P1 LPC(16:0)+HCOO LPC(16:0)+HCOO LPC (16:0) (16:0) 540.3306955 C25 H51 O9 N1 P1 LPC(16:0)-CH3 LPC(16:0)-CH3 LPC (16:0) (16:0) 480.3095655 C23 H47 O7 N1 P1 LPC(16:1)+HCOO LPC(16:1)+HCOO LPC (16:1) (16:1) 538.3150455 C25 H49 O9 N1 P1 LPC(17:0)+HCOO LPC(17:0)+HCOO LPC (17:0) (17:0) 554.3463455 C26 H53 O9 N1 P1 LPC(18:0)+HCOO LPC(18:0)+HCOO LPC (18:0) (18:0) 568.3619955 C27 H55 O9 N1 P1 LPC(18:1)+HCOO LPC(18:1)+HCOO LPC (18:1) (18:1) 566.3463455 C27 H53 O9 N1 P1 LPC(18:2)+HCOO LPC(18:2)+HCOO LPC (18:2) (18:2) 564.3306955 C27 H51 O9 N1 P1 LPC(19:0)+HCOO LPC(19:0)+HCOO LPC (19:0) (19:0) 582.3776455 C28 H57 O9 N1 P1 LPC(20:4)+HCOO LPC(20:4)+HCOO LPC (20:4) (20:4) 588.3306955 C29 H51 O9 N1 P1 LPE(16:0)-H LPE(16:0)-H LPE (16:0) (16:0) 452.2782655 C21 H43 O7 N1 P1 LPE(16:1e)-H LPE(16:1e)-H LPE (16:1e) (16:1e) 436.2833505 C21 H43 O6 N1 P1 LPE(18:0)-H LPE(18:0)-H LPE (18:0) (18:0) 480.3095655 C23 H47 O7 N1 P1 LPE(18:1)-H LPE(18:1)-H LPE (18:1) (18:1) 478.2939155 C23 H45 O7 N1 P1 LPE(18:1e)-H LPE(18:1e)-H LPE (18:1e) (18:1e) 464.3146505 C23 H47 O6 N1 P1 LPE(18:2)-H LPE(18:2)-H LPE (18:2) (18:2) 476.2782655 C23 H43 O7 N1 P1 LPE(18:2e)-H LPE(18:2e)-H LPE (18:2e) (18:2e) 462.2990005 C23 H45 O6 N1 P1 LPI(18:0)-H LPI(18:0)-H LPI (18:0) (18:0) 599.3201915 C27 H52 O12 N0 P1 LPS(18:0)-H LPS(18:0)-H LPS (18:0) (18:0) 524.2993955 C24 H47 O9 N1 P1 PC(16:0_14:0)+HCOO PC(30:0)+HCOO PC (16:0_14:0) (16:0) (14:0) 750.5290605 C39 H77 O10 N1 P1 PC(16:0_16:0)+HCOO PC(32:0)+HCOO PC (16:0_16:0) (16:0) (16:0) 778.5603605 C41 H81 O10 N1 P1 PC(16:0_16:1)+HCOO PC(32:1)+HCOO PC (16:0_16:1) (16:0) (16:1) 776.5447105 C41 H79 O10 N1 P1 PC(16:0_18:1)+HCOO PC(34:1)+HCOO PC (16:0_18:1) (16:0) (18:1) 804.5760105 C43 H83 O10 N1 P1 PC(16:0_18:2)+HCOO PC(34:2)+HCOO PC (16:0_18:2) (16:0) (18:2) 802.5603605 C43 H81 O10 N1 P1 PC(16:0_20:4)+HCOO PC(36:4)+HCOO PC (16:0_20:4) (16:0) (20:4) 826.5603605 C45 H81 O10 N1 P1 PC(16:1_14:0)-CH3 PC(30:1)-CH3 PC (16:1_14:0) (16:1) (14:0) 688.4922805 C37 H71 O8 N1 P1 PC(16:1_18:2)+HCOO PC(34:3)+HCOO PC (16:1_18:2) (16:1) (18:2) 800.5447105 C43 H79 O10 N1 P1 PC(16:1e_16:0)+HCOO PC(32:1e)+HCOO PC (16:1e_16:0) (16:1e) (16:0) 762.5654455 C41 H81 O9 N1 P1 PC(16:1e_20:4)+HCOO PC(36:5e)+HCOO PC (16:1e_20:4) (16:1e) (20:4) 810.5654455 C45 H81 O9 N1 P1 PC(18:0_16:0)+HCOO PC(34:0)+HCOO PC (18:0_16:0) (18:0) (16:0) 806.5916605 C43 H85 O10 N1 P1 PC(18:0_18:1)+HCOO PC(36:1)+HCOO PC (18:0_18:1) (18:0) (18:1) 832.6073105 C45 H87 O10 N1 P1 PC(18:0_18:2)+HCOO PC(36:2)+HCOO PC (18:0_18:2) (18:0) (18:2) 830.5916605 C45 H85 O10 N1 P1 PC(18:0_20:4)+HCOO PC(38:4)+HCOO PC (18:0_20:4) (18:0) (20:4) 854.5916605 C47 H85 O10 N1 P1 PC(18:1_18:1)+HCOO PC(36:2)+HCOO PC (18:1_18:1) (18:1) (18:1) 830.5916605 C45 H85 O10 N1 P1 PC(18:1_18:2)+HCOO PC(36:3)+HCOO PC (18:1_18:2) (18:1) (18:2) 828.5760105 C45 H83 O10 N1 P1 PC(18:1e_16:0)+HCOO PC(34:1e)+HCOO PC (18:1e_16:0) (18:1e) (16:0) 790.5967455 C43 H85 O9 N1 P1 PC(18:2_18:2)+HCOO PC(36:4)+HCOO PC (18:2_18:2) (18:2) (18:2) 826.5603605 C45 H81 O10 N1 P1 PC(19:1_18:1)+HCOO PC(37:2)+HCOO PC (19:1_18:1) (19:1) (18:1) 844.6073105 C46 H87 O10 N1 P1 PC(19:1_18:1)-CH3 PC(37:2)-CH3 PC (19:1_18:1) (19:1) (18:1) 784.5861805 C44 H83 O8 N1 P1 PC(19:1_19:1)+HCOO PC(38:2)+HCOO PC (19:1_19:1) (19:1) (19:1) 858.6229605 C47 H89 O10 N1 P1 PE(15:0_16:0)-H PE(31:0)-H PE (15:0_16:0) (15:0) (16:0) 676.4922805 C36 H71 O8 N1 P1 PE(15:0_18:1)-H PE(33:1)-H PE (15:0_18:1) (15:0) (18:1) 702.5079305 C38 H73 O8 N1 P1 PE(16:0_16:0)-H PE(32:0)-H PE (16:0_16:0) (16:0) (16:0) 690.5079305 C37 H73 O8 N1 P1 PE(16:0_16:1)-H PE(32:1)-H PE (16:0_16:1) (16:0) (16:1) 688.4922805 C37 H71 O8 N1 P1 PE(16:0_18:1)-H PE(34:1)-H PE (16:0_18:1) (16:0) (18:1) 716.5235805 C39 H75 O8 N1 P1 PE(16:0_19:0)-H PE(35:0)-H PE (16:0_19:0) (16:0) (19:0) 732.5548805 C40 H79 O8 N1 P1 PE(16:1_14:0)-H PE(30:1)-H PE (16:1_14:0) (16:1) (14:0) 660.4609805 C35 H67 O8 N1 P1 PE(16:1_16:1)-H PE(32:2)-H PE (16:1_16:1) (16:1) (16:1) 686.4766305 C37 H69 O8 N1 P1 PE(16:1_18:1)-H PE(34:2)-H PE (16:1_18:1) (16:1) (18:1) 714.5079305 C39 H73 O8 N1 P1 PE(16:1_19:0)-H PE(35:1)-H PE (16:1_19:0) (16:1) (19:0) 730.5392305 C40 H77 O8 N1 P1 PE(16:1e_20:4)-H PE(36:5e)-H PE (16:1e_20:4) (16:1e) (20:4) 722.5130155 C41 H73 O7 N1 P1 PE(17:1_15:0)-H PE(32:1)-H PE (17:1_15:0) (17:1) (15:0) 688.4922805 C37 H71 O8 N1 P1 PE(17:1_16:0)-H PE(33:1)-H PE (17:1_16:0) (17:1) (16:0) 702.5079305 C38 H73 O8 N1 P1 PE(18:0_18:1)-H PE(36:1)-H PE (18:0_18:1) (18:0) (18:1) 744.5548805 C41 H79 O8 N1 P1 PE(18:0_20:4)-H PE(38:4)-H PE (18:0_20:4) (18:0) (20:4) 766.5392305 C43 H77 O8 N1 P1 PE(18:1_18:1)-H PE(36:2)-H PE (18:1_18:1) (18:1) (18:1) 742.5392305 C41 H77 O8 N1 P1 PE(18:1e_20:4)-H PE(38:5e)-H PE (18:1e_20:4) (18:1e) (20:4) 750.5443155 C43 H77 O7 N1 P1 PE(18:2_18:2)-H PE(36:4)-H PE (18:2_18:2) (18:2) (18:2) 738.5079305 C41 H73 O8 N1 P1 PE(19:1_16:0)-H PE(35:1)-H PE (19:1_16:0) (19:1) (16:0) 730.5392305 C40 H77 O8 N1 P1 PE(19:1_18:1)-H PE(37:2)-H PE (19:1_18:1) (19:1) (18:1) 756.5548805 C42 H79 O8 N1 P1 PE(19:1_19:1)-H PE(38:2)-H PE (19:1_19:1) (19:1) (19:1) 770.5705305 C43 H81 O8 N1 P1 PE(19:1_20:1)-H PE(39:2)-H PE (19:1_20:1) (19:1) (20:1) 784.5861805 C44 H83 O8 N1 P1 PG(15:0_15:0)-H PG(30:0)-H PG (15:0_15:0) (15:0) (15:0) 693.4712115 C36 H70 O10 N0 P1 PG(15:0_16:0)-H PG(31:0)-H PG (15:0_16:0) (15:0) (16:0) 707.4868615 C37 H72 O10 N0 P1 PG(15:0_17:0)-H PG(32:0)-H PG (15:0_17:0) (15:0) (17:0) 721.5025115 C38 H74 O10 N0 P1 PG(16:0_16:0)-H PG(32:0)-H PG (16:0_16:0) (16:0) (16:0) 721.5025115 C38 H74 O10 N0 P1 PG(16:0_16:1)-H PG(32:1)-H PG (16:0_16:1) (16:0) (16:1) 719.4868615 C38 H72 O10 N0 P1 PG(16:0_18:1)-H PG(34:1)-H PG (16:0_18:1) (16:0) (18:1) 747.5181615 C40 H76 O10 N0 P1 PG(17:1_16:0)-H PG(33:1)-H PG (17:1_16:0) (17:1) (16:0) 733.5025115 C39 H74 O10 N0 P1 PG(18:0_18:1)-H PG(36:1)-H PG (18:0_18:1) (18:0) (18:1) 775.5494615 C42 H80 O10 N0 P1 PG(18:1_18:1)-H PG(36:2)-H PG (18:1_18:1) (18:1) (18:1) 773.5338115 C42 H78 O10 N0 P1 PG(19:1_18:1)-H PG(37:2)-H PG (19:1_18:1) (19:1) (18:1) 787.5494615 C43 H80 O10 N0 P1 PI(16:0_16:0)-H PI(32:0)-H PI (16:0_16:0) (16:0) (16:0) 809.5185565 C41 H78 O13 N0 P1 PI(16:0_17:0)-H PI(33:0)-H PI (16:0_17:0) (16:0) (17:0) 823.5342065 C42 H80 O13 N0 P1 PI(16:0_18:1)-H PI(34:1)-H PI (16:0_18:1) (16:0) (18:1) 835.5342065 C43 H80 O13 N0 P1 PI(16:0_19:0)-H PI(35:0)-H PI (16:0_19:0) (16:0) (19:0) 851.5655065 C44 H84 O13 N0 P1 PI(17:0_17:0)-H PI(34:0)-H PI (17:0_17:0) (17:0) (17:0) 837.5498565 C43 H82 O13 N0 P1 PI(18:0_20:4)-H PI(38:4)-H PI (18:0_20:4) (18:0) (20:4) 885.5498565 C47 H82 O13 N0 P1 PS(18:0_18:1)-H PS(36:1)-H PS (18:0_18:1) (18:0) (18:1) 788.5447105 C42 H79 O10 N1 P1 METABOLITES_END #END