#METABOLOMICS WORKBENCH FernandezGarcia_M_20221004_151220 DATATRACK_ID:3490 STUDY_ID:ST003970 ANALYSIS_ID:AN006533 PROJECT_ID:PR002486 VERSION 1 CREATED_ON June 13, 2025, 5:09 am #PROJECT PR:PROJECT_TITLE Evaluation of Babesia divergens metabolism PR:PROJECT_SUMMARY The project aims to evaluate the metabolism of the piroplasmid apicomplexa PR:PROJECT_SUMMARY Babesia divergens through metabolomics and complementary functional assays PR:PROJECT_SUMMARY involving metabolites. PR:INSTITUTE Centro Nacional de Microbiología CNM-ISCIII PR:LAST_NAME Estrella PR:FIRST_NAME Montero PR:ADDRESS Ctra. de Pozuelo, 28, 28222 Majadahonda, Madrid, España PR:EMAIL estrella.montero@isciii.es PR:PHONE +34 918 22 36 57 #STUDY ST:STUDY_TITLE Comprehensive multiplatform mass spectrometry-based metabolomics unveils ST:STUDY_TITLE insights into Babesia divergens metabolism. ST:STUDY_SUMMARY Babesia divergens is a zoonotic parasite belonging to the apicomplexa phyla ST:STUDY_SUMMARY causing human babesiosis. However, its metabolism remains poorly understood as ST:STUDY_SUMMARY scarce biochemical studies have been reported, and no global metabolic network ST:STUDY_SUMMARY reconstructions have been reported up to date. Comprehensive understanding of ST:STUDY_SUMMARY the B. divergens metabolism could reveal novel therapeutic targets. We performed ST:STUDY_SUMMARY a multiplatform analysis combining targeted and non-targeted mass spectrometry ST:STUDY_SUMMARY based metabolomics of samples (pellets, supernatants) obtained from Babesia ST:STUDY_SUMMARY divergens-infected erythrocyte cultures and non-infected culture controls, ST:STUDY_SUMMARY acquired with CE-ESI(+)/MS, GC-CI(+)/MS, LC-ESI(+)/MS, LC-ESI(-)/MS (all ST:STUDY_SUMMARY non-targeted analyses) and LC-ESI(-)/MS (targeted analysis). Profound metabolite ST:STUDY_SUMMARY level changes occur in both the B. divergens-RBC system and its supernatant ST:STUDY_SUMMARY compared to controls, including those related with central carbon metabolism, ST:STUDY_SUMMARY pyrimidine nucleotide biosynthesis, redox metabolism, glycerophospholipid and ST:STUDY_SUMMARY sphingolipid metabolism, amino acid metabolism and nucleotide metabolism. This ST:STUDY_SUMMARY resource serves as a comprehensive dataset describing how the metabolic ST:STUDY_SUMMARY alterations caused by the intraerythrocytic stage of Babesia divergens are ST:STUDY_SUMMARY reflected in different metabolite profiles across multiple ST:STUDY_SUMMARY mass-spectrometry-based platforms. ST:INSTITUTE CEMBIO ST:LAST_NAME Fernández-García ST:FIRST_NAME Miguel ST:ADDRESS Universidad San Pablo-CEU, Urbanización Montepríncipe, 28925, Alcorcón, ST:ADDRESS Madrid, Spain ST:EMAIL mig.fernandez.ce@ceindo.ceu.es ST:PHONE 690090778 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS iRBC1 iRBC1_CE-TOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iRBC1_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC2 iRBC2_CE-TOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iRBC2_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_CE-TOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iRBC3_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_CE-TOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iRBC4_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_CE-TOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iRBC5_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC1 uRBC1_CE-TOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uRBC1_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC2 uRBC2_CE-TOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uRBC2_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_CE-TOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uRBC3_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_CE-TOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uRBC4_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_CE-TOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uRBC5_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS1 iS1_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iS1_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS2 iS2_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iS2_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS3 iS3_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iS3_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS4 iS4_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iS4_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS5 iS5_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=iS5_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS1 uS1_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uS1_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS2 uS2_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uS2_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS3 uS3_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uS3_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS4 uS4_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uS4_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS5 uS5_CE-TOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=CE-TOF-MS; RAW_FILE_NAME=uS5_CE-TOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC1 iRBC1_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iRBC1_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC2 iRBC2_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iRBC2_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iRBC3_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iRBC4_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iRBC5_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC1 uRBC1_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uRBC1_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC2 uRBC2_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uRBC2_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uRBC3_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uRBC4_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uRBC5_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS1 iS1_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iS1_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS2 iS2_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iS2_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS3 iS3_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iS3_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS4 iS4_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iS4_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iS5 iS5_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=iS5_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS2 uS2_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uS2_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS3 uS3_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uS3_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS4 uS4_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uS4_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS uS5 uS5_GC-QTOF-MS Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=GC-QTOF-MS; RAW_FILE_NAME=uS5_GC-QTOF-MS.mzML SUBJECT_SAMPLE_FACTORS iRBC1 iRBC1_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iRBC1_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iRBC2 iRBC2_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iRBC2_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iRBC3_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iRBC4_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iRBC5_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uRBC1 uRBC1_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uRBC1_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uRBC2 uRBC2_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uRBC2_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uRBC3_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uRBC4_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uRBC5_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iS1 iS1_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iS1_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iS2 iS2_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iS2_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iS3 iS3_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iS3_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iS4 iS4_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iS4_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iS5 iS5_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=iS5_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uS1 uS1_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uS1_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uS2 uS2_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uS2_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uS3 uS3_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uS3_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uS4 uS4_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uS4_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS uS5 uS5_LC-QTOF-MSpos Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QTOF-MSpos; RAW_FILE_NAME=uS5_LC-QTOF-MSpos.mzML SUBJECT_SAMPLE_FACTORS iRBC1 iRBC1_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=iRBC1_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS iRBC2 iRBC2_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=iRBC2_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=iRBC3_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=iRBC4_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=iRBC5_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS uRBC1 uRBC1_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=uRBC1_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=uRBC3_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=uRBC4_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_LC-QTOF-MSneg Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QTOF-MSneg; RAW_FILE_NAME=uRBC5_LC-QTOF-MSneg.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iRBC3_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iRBC4_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iRBC5_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uRBC2 uRBC2_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uRBC2_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uRBC3_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uRBC4_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uRBC5_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iS1 iS1_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iS1_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iS2 iS2_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iS2_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iS3 iS3_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iS3_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iS4 iS4_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iS4_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iS5 iS5_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=iS5_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uS1 uS1_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uS1_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uS2 uS2_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uS2_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uS3 uS3_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uS3_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uS4 uS4_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uS4_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS uS5 uS5_LC-QqQ-MS A Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS A; RAW_FILE_NAME=uS5_LC-QqQ-MS A.mzML SUBJECT_SAMPLE_FACTORS iRBC1 iRBC1_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iRBC1_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iRBC3 iRBC3_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iRBC3_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iRBC4 iRBC4_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iRBC4_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iRBC5 iRBC5_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iRBC5_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uRBC2 uRBC2_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uRBC2_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uRBC3 uRBC3_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uRBC3_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uRBC4 uRBC4_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uRBC4_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uRBC5 uRBC5_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uRBC5_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iS1 iS1_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iS1_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iS2 iS2_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iS2_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iS3 iS3_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iS3_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iS4 iS4_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iS4_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS iS5 iS5_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=iS5_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uS1 uS1_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uS1_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uS2 uS2_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uS2_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uS3 uS3_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uS3_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uS4 uS4_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uS4_LC-QqQ-MS B.mzML SUBJECT_SAMPLE_FACTORS uS5 uS5_LC-QqQ-MS B Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Analytical platform=LC-QqQ-MS B; RAW_FILE_NAME=uS5_LC-QqQ-MS B.mzML #COLLECTION CO:COLLECTION_SUMMARY Human A+ erythrocytes were obtained from healthy volunteer donors at the Blood CO:COLLECTION_SUMMARY Transfusion Center in Madrid, Spain. Donors provided written informed consent CO:COLLECTION_SUMMARY for the use of their blood in research. All procedures were approved by the CO:COLLECTION_SUMMARY center and carried out in accordance with institutional and regulatory CO:COLLECTION_SUMMARY guidelines. Asynchronous cultures of Babesia divergens (Bd Rouen 1986 strain) CO:COLLECTION_SUMMARY were maintained using human A+ erythrocytes at 5% hematocrit in RPMI 1640 medium CO:COLLECTION_SUMMARY (Gibco, Grand Island, NY, USA), supplemented with 10% human serum (The CO:COLLECTION_SUMMARY Interstate Companies, Memphis, TN, USA), 7.5% (w/v) sodium bicarbonate (Lonza CO:COLLECTION_SUMMARY Group Ltd., Basel, Switzerland), and 50 μg/mL hypoxanthine (Sigma-Aldrich, CO:COLLECTION_SUMMARY St. Louis, MO, USA). Control flasks containing uninfected erythrocytes were CO:COLLECTION_SUMMARY incubated under the same conditions using identical medium. All cultures were CO:COLLECTION_SUMMARY maintained at 37 °C in a humidified atmosphere with 5% CO₂. Samples were CO:COLLECTION_SUMMARY collected from independent asynchronous cultures of B. divergens at CO:COLLECTION_SUMMARY approximately 40% parasitemia. Infected cultures were centrifuged at CO:COLLECTION_SUMMARY 600 × g for 5 minutes at 4 °C using fixed-angle rotors to pellet the CO:COLLECTION_SUMMARY cells (iRBC). The pellets, containing a mixture of infected and uninfected CO:COLLECTION_SUMMARY erythrocytes, were washed and centrifuged three times (2,000 × g, 5 CO:COLLECTION_SUMMARY minutes, 4 °C), resuspended in RPMI, and kept on ice. Supernatants (iS) were CO:COLLECTION_SUMMARY obtained from infected cultures by sequential centrifugation at 2,000 × g CO:COLLECTION_SUMMARY and 8,000 × g (5 minutes each, 4 °C), and stored at –80 °C. Control CO:COLLECTION_SUMMARY samples (uRBC and uS) from uninfected cultures were processed in parallel using CO:COLLECTION_SUMMARY the same protocol. Detailed description of sample collection can be found at CO:COLLECTION_SUMMARY DOI: 10.1007/978-1-0716-1681-9_13 CO:SAMPLE_TYPE Red blood cells and culture media #TREATMENT TR:TREATMENT_SUMMARY Since the study was aimed to describe changes ocurring upon an in vitro model of TR:TREATMENT_SUMMARY a natural disease, no treatment was performed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction was carried out using a multi-step procedure designed to SP:SAMPLEPREP_SUMMARY rapidly quench metabolism, promote cell lysis, and enhance metabolite recovery. SP:SAMPLEPREP_SUMMARY For intracellular extraction, 800 μL of cold (–20 °C) methanol (Thermo SP:SAMPLEPREP_SUMMARY Fisher Scientific, Loughborough, UK) was added to 200 μL of either infected SP:SAMPLEPREP_SUMMARY (iRBC) or uninfected (uRBC) red blood cells. Samples underwent two freeze–thaw SP:SAMPLEPREP_SUMMARY cycles by immersion in liquid nitrogen for 10 minutes, followed by thawing on SP:SAMPLEPREP_SUMMARY ice and light vortexing. After centrifugation at 5,725 × g for 5 minutes at SP:SAMPLEPREP_SUMMARY 4 °C, the supernatants were collected. The residual pellets were re-extracted SP:SAMPLEPREP_SUMMARY twice with 400 μL of cold methanol per step, using the same freeze–thaw and SP:SAMPLEPREP_SUMMARY centrifugation conditions. All supernatants from the same sample were pooled and SP:SAMPLEPREP_SUMMARY stored at –80 °C until analysis. Extracellular samples (iS and uS) were SP:SAMPLEPREP_SUMMARY processed based on the analytical platform. For untargeted CE-TOF/MS, SP:SAMPLEPREP_SUMMARY GC-QTOF/MS, and LC-QTOF/MS analyses, cold acetonitrile (Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, Loughborough, UK) was used in a 1:4 (v/v) sample-to-solvent ratio. SP:SAMPLEPREP_SUMMARY For targeted LC-QqQ/MS profiling, cold methanol was used in a 1:3 (v/v) ratio. SP:SAMPLEPREP_SUMMARY Following quenching and extraction, supernatants were filtered through SP:SAMPLEPREP_SUMMARY 0.22 μm MS® Nylon syringe filters (Membrane Solutions, Plano, USA) and SP:SAMPLEPREP_SUMMARY stored at –80 °C. For CE-TOF/MS analysis, 250 μL of each extract (iRBC, SP:SAMPLEPREP_SUMMARY uRBC, iS, and uS) was dried under vacuum and reconstituted in 50 μL of CE/MS SP:SAMPLEPREP_SUMMARY sample solution prepared by dissolving methionine sulfone (internal standard; SP:SAMPLEPREP_SUMMARY Sigma-Aldrich, Steinheim, Germany) at 0.2 mM in Milli-Q water with 0.1 M SP:SAMPLEPREP_SUMMARY formic acid (Sigma-Aldrich). After vortexing for 1 minute and centrifugation at SP:SAMPLEPREP_SUMMARY 12,600 × g for 15 minutes at 4 °C, the supernatants were used for analysis. SP:SAMPLEPREP_SUMMARY GC-QTOF/MS samples were prepared by adding 10 μL of ethoxymation solution and SP:SAMPLEPREP_SUMMARY 12 μL of internal standard to 240 μL of each sample. The ethoxymation SP:SAMPLEPREP_SUMMARY reagent was anhydrous pyridine containing 19 mg·mL⁻¹ O-ethoxyamine SP:SAMPLEPREP_SUMMARY (Sigma-Aldrich, Steinheim, Germany), and the internal standard solution SP:SAMPLEPREP_SUMMARY contained 10 mg·L⁻¹ meso-erythritol in Milli-Q water. After vacuum drying, SP:SAMPLEPREP_SUMMARY derivatization was performed automatically using an MPS autosampler. SP:SAMPLEPREP_SUMMARY O-ethyloxime derivatives were formed by incubating the extracts for 90 minutes SP:SAMPLEPREP_SUMMARY at 40 °C, followed by silylation of acidic compounds using 42 μL of SP:SAMPLEPREP_SUMMARY N-methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) with 1% SP:SAMPLEPREP_SUMMARY trimethylchlorosilane (TCMS; Sigma-Aldrich, Germany) for 50 minutes at 40 °C. SP:SAMPLEPREP_SUMMARY For LC-QTOF/MS analysis, 100 μL of each processed extract (iRBC, uRBC, iS, SP:SAMPLEPREP_SUMMARY and uS) was transferred to LC vials after brief vortexing. For LC-QqQ/MS SP:SAMPLEPREP_SUMMARY analysis of polar metabolites, 12 μL of internal standard solution SP:SAMPLEPREP_SUMMARY (50.09 µM p-chlorophenylalanine in Milli-Q water; Sigma-Aldrich, Steinheim, SP:SAMPLEPREP_SUMMARY Germany) were added to 300 μL of each extract — methanol for iRBC/uRBC and SP:SAMPLEPREP_SUMMARY methanol:water (3:1, v/v) for iS/uS. Samples were then evaporated under vacuum, SP:SAMPLEPREP_SUMMARY reconstituted in 60 μL of Milli-Q water with the aid of a 5-minute sonication SP:SAMPLEPREP_SUMMARY bath, and centrifuged at 3,000 × g for 10 minutes at 4 °C before injection. SP:SAMPLEPREP_SUMMARY Detailed protocols of the conditions followed sample preparation can be found at SP:SAMPLEPREP_SUMMARY DOI: 10.1007/978-1-0716-1681-9_13 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY non-targeted, LC-MS method for the determination of compounds with intermediate CH:CHROMATOGRAPHY_SUMMARY polarity CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Supelco Discovery HS C18 (150 × 2.1 mm, 3 um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 25 %B at 0 min, increased until 95% B at 35 min. Return to 25 %B at 36 min, CH:FLOW_GRADIENT which was held until 45 min CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 40 ºC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6520 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS method associated with LC-ESI(+)-QTOF/MS Capillary voltage = 3.5 kV Drying MS:MS_COMMENTS gas flow rate = 10.5 L/min Drying gas temperature = 52 psi Fragmentor, skimmer, MS:MS_COMMENTS octopole = 175, 65, 750 V acquisition range = 50-1100 m/z acquisition rate = 1.2 MS:MS_COMMENTS spectra/s reference masses for online m/z correction = 121.0509, 922.098 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized (total useful signal) abundances MS_METABOLITE_DATA_START Samples iRBC1_LC-QTOF-MSpos iRBC2_LC-QTOF-MSpos iRBC3_LC-QTOF-MSpos iRBC4_LC-QTOF-MSpos iRBC5_LC-QTOF-MSpos uRBC1_LC-QTOF-MSpos uRBC2_LC-QTOF-MSpos uRBC3_LC-QTOF-MSpos uRBC4_LC-QTOF-MSpos uRBC5_LC-QTOF-MSpos iS1_LC-QTOF-MSpos iS2_LC-QTOF-MSpos iS3_LC-QTOF-MSpos iS4_LC-QTOF-MSpos iS5_LC-QTOF-MSpos uS1_LC-QTOF-MSpos uS2_LC-QTOF-MSpos uS3_LC-QTOF-MSpos uS4_LC-QTOF-MSpos uS5_LC-QTOF-MSpos Factors Sample source:erythrocyte culture | Sample type:infected RBC Sample source:erythrocyte culture | Sample type:infected RBC Sample source:erythrocyte culture | Sample type:infected RBC Sample source:erythrocyte culture | Sample type:infected RBC Sample source:erythrocyte culture | Sample type:infected RBC Sample source:erythrocyte culture | Sample type:uninfected RBC Sample source:erythrocyte culture | Sample type:uninfected RBC Sample source:erythrocyte culture | Sample type:uninfected RBC Sample source:erythrocyte culture | Sample type:uninfected RBC Sample source:erythrocyte culture | Sample type:uninfected RBC Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Sample source:erythrocyte culture | Sample type:supernatant from infected RBC Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC Sample source:erythrocyte culture | Sample type:supernatant from uninfected RBC C16 Sphinganine 0.041487636 0.012552529 0.02974999 0.049037079 0.061774024 0.010480153 0.019658604 0.041038881 0.025639387 0.035179134 0.002530171 0.003241976 0.004064939 0.00284495 0.003753614 0.041982001 0.052672292 0.043635614 0.054222942 0.054279796 (d18:3)sphingosine 0.001241121 0.001538964 0.001359206 0.001118148 0.001285386 0.001557746 0.001316442 0.000930149 0.000974618 0.001010418 0.000907388 0.000342568 0.000760477 0.000685047 0.000397099 0.001158312 0.002950671 0.002138798 0.001162897 0.001470729 Heme B 0.000294164 0.001080463 0.000422794 0.000515509 0.001364996 0.001280451 0.001223297 0.001247213 0.000849544 0.002651158 0.002394878 0.002306233 0.001417856 0.003303569 0.002464224 NaN NaN NaN NaN NaN PC(16:0/0:0) 0.000466205 0.000552132 0.000378703 0.000271234 0.000377747 0.01049949 0.009638451 0.009634885 0.014477555 0.007981496 0.000167878 0.00015776 0.000120045 0.000242492 0.000118307 0.046974967 0.048958758 0.047409497 0.044708893 0.048181276 PC(0:0/16:0) 0.003135807 0.003877491 0.002392812 0.001800345 0.002077142 0.148426229 0.128873708 0.122028966 0.14287872 0.112016258 0.000312432 0.000267449 0.000290483 0.000397983 0.000253584 0.38422965 0.394621138 0.391806611 0.3637475 0.396004679 PC(17:0/0:0) 5.64193E-05 5.54924E-05 6.68672E-05 4.66007E-05 4.78339E-05 0.001705819 0.001461164 0.001391116 0.001673924 0.001320942 0.00035756 0.000358053 0.000319894 0.000507586 0.000313876 0.004922297 0.004791216 0.004934916 0.004554591 0.004636065 PC(18:0/0:0) 0.000307041 0.00031211 0.00022957 0.00014828 0.00013766 0.008835383 0.008735499 0.008281187 0.012018118 0.007088637 0.003437928 0.002721838 0.00216052 0.003490385 0.002679176 0.191783586 0.195533998 0.190818391 0.180513174 0.197159769 PC(0:0/18:0) 0.002613144 0.003562973 0.002495049 0.001890496 0.001540139 0.116511326 0.100508383 0.096219613 0.115991497 0.0934357 0.001265831 0.001513432 0.002776234 0.001467888 0.002723894 0.02218859 0.022558572 0.021914386 0.020319149 0.022787159 PC(18:1_0:0) isomer 1 0.001244193 0.001403618 0.001169805 0.000977394 0.001172966 0.009802328 0.00891872 0.008300527 0.010039583 0.007089974 0.00054214 0.000964213 0.000427085 0.001979287 0.000679489 0.054041987 0.054189614 0.053922821 0.051457222 0.054442813 PC(18:1_0:0) isomer 2 NaN NaN NaN NaN NaN 0.001839729 0.001599562 0.001527802 0.001716293 0.001388641 0.002347285 0.001307092 0.001659194 0.002095144 0.001218307 0.009130303 0.009101875 0.008869537 0.009111758 0.009612541 PC(18:2_0:0) 0.000619873 0.000773149 0.000359044 0.000261504 0.000445287 0.005756255 0.005072032 0.00479036 0.006078446 0.004210954 0.000407129 0.000365963 0.000322975 0.000560014 0.000368512 0.072648922 0.074217117 0.073846923 0.068411021 0.073851696 LPC(20:4_0:0) 0.00018447 0.000212845 0.000107632 6.74809E-05 0.000126201 0.000612088 0.000585259 0.000541308 0.00083798 0.000479213 0.000540108 0.002141213 0.000674972 0.002637696 0.000695022 0.017617977 0.018272097 0.018010125 0.01668646 0.017965093 PC(O-16:1_0:0) // PC(P-16:0_0:0) 0.001245638 0.001530707 0.001322861 0.001117918 0.000958794 0.001227955 0.001089986 0.001010784 0.001184703 0.000901382 0.00114329 0.000910907 0.00068805 0.001155936 0.000820755 0.003579138 0.003681988 0.003522434 0.003508206 0.003732256 PE(16:0_0:0) 0.001409971 0.001831903 0.001076922 0.000778321 0.001109892 0.001102323 0.001093197 0.001172827 0.002524258 0.001040107 2.21822E-05 9.12414E-06 2.54887E-05 7.77808E-06 2.46342E-05 0.00137507 0.001261923 0.001320509 0.001116024 0.001322824 PE(0:0/18:0) 0.000604321 0.000878059 0.000506326 0.000344631 0.00047424 0.002688598 0.002440932 0.00227135 0.003174962 0.002338745 0.000361782 0.000370304 0.000308521 0.000491809 0.000298849 0.003387126 0.003603427 0.003324409 0.00301541 0.003663485 PE(18:2_0:0) 0.000359558 0.000442197 0.000241074 0.000165383 0.000271374 0.000367819 0.000361706 0.000360112 0.000728273 0.000288403 0.000292897 0.000321658 0.000174666 0.000483972 0.000193116 0.001864511 0.001987412 0.001963806 0.001810535 0.001976254 N,N-dimethylsphingosine // stearoylethanolamide 0.001110403 0.001309619 0.001121221 0.000865802 0.000815172 0.000319353 0.000259688 0.000268534 0.000319032 0.00028191 0.000141406 0.000132849 0.00013732 0.000187163 0.000136876 0.000183915 0.0002478 0.000242665 0.000268821 0.000272116 NeuAcalpha2-3Galbeta-Cer(d42:2) 0.001061865 0.00105573 0.001154017 0.0010299 0.001041444 0.000812716 0.000844009 0.000742686 0.000735551 0.000899715 0.000637407 0.001370976 0.000481573 0.00272682 0.000902293 0.005083062 0.00119418 0.002904831 0.004875796 0.000776628 Palmitoyl-EA // Sphingosine // 3-ketosphinganine 0.001444207 0.001624049 0.001459993 0.001191735 0.001063912 0.0002925 0.000264039 0.000261218 0.000322897 0.000258501 0.005921206 0.006469739 0.008484087 0.005838438 0.008004828 0.000189208 0.000214555 0.000186839 0.000280511 0.000274643 PC(22:0);O 0.001892315 0.002317628 0.002278702 0.001700368 0.001850793 0.001086329 0.000991631 0.000875152 0.000856939 0.000964299 0.000627383 0.000595699 0.00060527 0.000722047 0.000703973 0.001054063 0.000991953 0.001171363 0.000811473 0.000829243 PC(25:0);O 0.003457304 0.004287254 0.004278676 0.003346938 0.003563059 0.001385821 0.001114552 0.001160366 0.001036809 0.001106542 0.025473817 0.045211548 0.026688067 0.030130612 0.01113433 0.001160006 0.001098521 0.001273117 0.000992202 0.000878041 PC(27:0);O // PS(P-29:0) 0.001892315 0.002317628 0.002278702 0.001700368 0.001850793 0.001086329 0.000991631 0.000875152 0.000856939 0.000964299 0.001235468 0.001109049 0.001027438 0.001340867 0.001259278 0.001971339 0.001842983 0.002005015 0.001336152 0.001520319 PC(36:5) 0.001231712 0.001140059 0.00130527 0.001319015 0.001337859 0.00097839 0.001161425 0.000995963 0.001022096 0.001269791 0.000397413 0.001248536 0.000362735 0.004906365 0.000903165 0.007764035 0.000754202 0.003497343 0.009146799 0.000365854 PE(O-38:6) // PE(P-38:5) 0.001210775 0.00109549 0.001387471 0.001404595 0.001293547 0.001073619 0.001182316 0.001032811 0.000869812 0.001325054 0.000428143 0.001092551 0.000323446 0.004881314 0.000845777 0.008318054 0.000562966 0.003473315 0.008635884 0.000329233 PE-NMe(44:11) 0.00082359 0.000787256 0.000800819 0.0006387 0.000702412 0.000534902 0.000578531 0.000542693 0.000496081 0.000657465 0.000545039 0.00115066 0.000416585 0.001716275 0.000528705 0.002790583 0.001158755 0.001815583 0.003318222 0.000820601 PGE2alpha dimethyl amine // N-(octadecanoyl)-homoserine lactone // N-oleoyl GABA 0.001731733 0.001845511 0.001972777 0.001350665 0.001589297 0.000901581 0.000854601 0.000632478 0.000643021 0.000742002 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Sphinganine 0.002247648 0.00282191 0.002495158 0.001921204 0.001894961 7.40759E-05 7.62961E-05 8.34694E-05 7.13094E-05 6.60393E-05 0.001009439 0.000753106 0.000854187 0.00102865 0.000898819 2.73097E-05 3.2033E-05 3.39926E-05 4.06565E-05 3.51407E-05 Sphinganine-phosphate 0.001695137 0.002458641 0.00227597 0.001773299 0.001545367 0.000864636 0.000623458 0.000540351 0.000657203 0.000529545 6.76481E-05 0.000216047 0.000363269 0.000305191 0.0001568 0.000913018 0.001157959 0.001361944 0.001180174 0.001799359 Sphingosine // 3-ketosphinganine // Palmitoyl-EA 0.005770345 0.007400301 0.006184279 0.005314085 0.004831931 0.002465923 0.002200094 0.00226581 0.002655398 0.002122968 0.896781856 0.872123976 0.90232078 0.871905907 0.913655232 0.000836815 0.000953148 0.000858241 0.000886979 0.000995631 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG COMPOUND ID Molecular feature or transition calculated M RT ppm error C16 Sphinganine C13915 273.267@10.48 273.267 10.48 0.73 (d18:3)sphingosine NA 295.251@17.13 295.251 17.13 -0.34 Heme B C00032 616.1772@11.7 616.1772 11.7 0 PC(16:0/0:0) C04233 495.332@18.73 495.332 18.73 -1.01 PC(0:0/16:0) C04230 495.332@19.52 495.332 19.52 -1.01 PC(17:0/0:0) C04233 509.348@21.64 509.348 21.64 -0.2 PC(18:0/0:0) C04233 523.363@23.05 523.363 23.05 -1.53 PC(0:0/18:0) C04230 523.364@23.84 523.364 23.84 0.38 PC(18:1_0:0) isomer 1 C04233 521.35@19.77 521.35 19.77 5.55 PC(18:1_0:0) isomer 2 C04230 // C04233 521.348@21.01 521.348 21.01 -0.19 PC(18:2_0:0) C04230 519.332@17.92 519.332 17.92 -0.96 LPC(20:4_0:0) C04230 543.331@17.98 543.331 17.98 -2.76 PC(O-16:1_0:0) // PC(P-16:0_0:0) C04317 // C04517 479.336@20.66 479.336 20.66 -3.33 PE(16:0_0:0) C04438 // C05973 453.286@19.29 453.286 19.29 1.1 PE(0:0/18:0) C04438 481.317@23.59 481.317 23.59 0.41 PE(18:2_0:0) C04438 // C05973 477.288@17.73 477.288 17.73 5.23 N,N-dimethylsphingosine // stearoylethanolamide 327.313@29.63 327.313 29.63 -2.13 NeuAcalpha2-3Galbeta-Cer(d42:2) C04683 1100.775@22.27 1100.775 22.27 4.53 Palmitoyl-EA // Sphingosine // 3-ketosphinganine C16512 // C00319 // NA 299.282@24.84 299.282 24.84 -1.33 PC(22:0);O NA 607.387@25.76 607.387 25.76 3.45 PC(25:0);O NA 649.431@25.96 649.431 25.96 -1.23 PC(27:0);O // PS(P-29:0) NA 677.462@30.2 677.462 30.2 -1.62 PC(36:5) C00157 779.547@24.18 779.547 24.18 0.64 PE(O-38:6) // PE(P-38:5) NA 749.529@26.36 749.529 26.36 -9.19 PE-NMe(44:11) C01241 851.551@25.87 851.551 25.87 5.28 PGE2alpha dimethyl amine // N-(octadecanoyl)-homoserine lactone // N-oleoyl GABA NA // NA // NA 384.335@32.77 384.335 32.77 -0.52 Sphinganine C00836 301.297@16.99 301.297 16.99 -3.64 Sphinganine-phosphate C01120 381.267@16.02 381.267 16.02 6.8 Sphingosine // 3-ketosphinganine // Palmitoyl-EA C00319 // NA // C16512 299.282@18 299.282 18 -1.33 METABOLITES_END #END