#METABOLOMICS WORKBENCH FernandezGarcia_M_20221004_151220 DATATRACK_ID:3490 STUDY_ID:ST003970 ANALYSIS_ID:AN006535 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 targeted, LC-MS method for the determination of polar compounds. Ion pair with CH:CHROMATOGRAPHY_SUMMARY tributylamine CH:CHROMATOGRAPHY_TYPE Ion pair CH:INSTRUMENT_NAME Agilent 1200 CH:COLUMN_NAME Agilent RRHD Zorbax Extend C18 column (150 x 2.1mm, 1.8 um) CH:SOLVENT_A 97% water/3% methanol; 15 mM acetic acid; 10 mM tributylamine CH:SOLVENT_B 100% methanol; 15 mM acetic acid; 10 mM tributylamine CH:FLOW_GRADIENT 0%B at 0-2.5 min; increased up to 20%B at 7.5 min; increased up to 45%B at 13 CH:FLOW_GRADIENT min; increased up to 99%B at 20 min; held at 24 min; washing step with CH:FLOW_GRADIENT quaternary pump until 59 min; then 0%B at 59 min CH:FLOW_RATE 0.25 mL/min (until 24 min); 0.2 mL/min at 59 min, gradually increased up to 0.25 CH:FLOW_RATE mL/min at 60 min CH:COLUMN_TEMPERATURE 35 ºC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6460 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS method associated with LC-ESI(-)-QqQ-MS Drying gas flow rate = 13 L/min MS:MS_COMMENTS Drying gas temperature = 150 ºC Sheath gas flow rate = 12 L/min Sheath gas MS:MS_COMMENTS temperature = 350 ºC Capillary voltage = 2000 V Nozzle voltage = 500 V MS:MS_COMMENTS Acquisition mode = dynamic MRM cycle time = 650 ms #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Internal standard normalized abundances MS_METABOLITE_DATA_START Samples iRBC3_LC-QqQ-MS A iRBC4_LC-QqQ-MS A iRBC5_LC-QqQ-MS A uRBC2_LC-QqQ-MS A uRBC3_LC-QqQ-MS A uRBC4_LC-QqQ-MS A uRBC5_LC-QqQ-MS A iS1_LC-QqQ-MS A iS2_LC-QqQ-MS A iS3_LC-QqQ-MS A iS4_LC-QqQ-MS A iS5_LC-QqQ-MS A uS1_LC-QqQ-MS A uS2_LC-QqQ-MS A uS3_LC-QqQ-MS A uS4_LC-QqQ-MS A uS5_LC-QqQ-MS A 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: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 2,3-Dihydroxyisovalerate 8.783543993 12.85335149 16.62568967 16.02517145 7.254968674 5.17708278 7.679604099 56.39976151 70.74064137 57.19163197 50.8242455 63.1082676 69.01420148 61.51301095 70.92405581 49.32213388 69.63908181 2-Deoxyadenosine-5'-monophosphate 6.3231962 6.497734386 12.52928081 NaN NaN NaN NaN 34.74225309 42.90978378 37.15975735 31.39107279 41.39928153 NaN NaN NaN NaN NaN 2-Deoxycytidine NaN NaN NaN NaN NaN NaN NaN 39.84508866 2.73764092 56.54280081 56.41643419 78.12268221 NaN NaN NaN NaN NaN 2-Deoxycytidine-5'-diphosphate NaN NaN NaN NaN NaN NaN NaN 0.002932788 0.003093534 0.004604811 0.004926452 0.003940639 NaN NaN NaN NaN NaN 2-Deoxycytidine-5'-monophosphate 18.86380388 15.00494105 29.51117994 6.449835004 5.443804064 6.000106197 3.970848505 7.025798862 6.083038124 6.98595879 7.633781385 10.8093466 3.427179359 4.054724048 2.580117915 2.599748378 3.001823689 2-Deoxyglucose-6-phosphate 2.736753023 1.682272026 1.366760236 2.933645883 1.574029205 2.805359387 3.15638774 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 2-Deoxyribose-5-phosphate 0.102372308 0.161947602 0.143258155 8.047468553 13.73666973 6.584187331 11.99709161 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 2-Deoxyuridine 0.025825121 0.022018264 0.033197174 0.000781375 0.000793888 0.001946937 0.000242365 0.062797106 0.033103554 0.087050464 0.08043368 0.094523737 0.001489356 0.005301576 0.002603467 0.003941386 0.004416662 3-Indoleacetic acid 7.090988507 4.577498538 12.04917239 6.474252984 4.302804728 NaN 2.775930289 28.03336717 33.57442824 39.16294481 36.73598783 34.45962941 57.97968054 54.13007515 56.97273948 38.10876136 45.4953816 3-Methylglutaric acid 7.661086238 7.83817138 14.92502565 10.79107976 3.776219787 2.724995133 4.15772075 40.12102315 33.13470836 39.05132695 35.1399125 36.05694255 5.715234061 4.842184838 6.124931411 3.45708066 4.833533276 4-Hydroxyphenylpyruvic acid 65.67354154 76.38142957 63.32978414 0.287783336 NaN NaN 0.542504143 71.45312643 76.93044749 80.08655282 77.57101192 63.76934041 7.305594773 7.640651308 4.661140622 4.105827508 4.709850608 4-Pyridoxic acid 26.21925418 36.34071131 47.13774078 100.8863727 36.80582047 29.56247013 30.27454937 116.6105355 159.8316898 133.6686678 137.772635 124.1559229 659.5216344 570.029895 633.7137353 405.5998998 559.8051504 5'-Deoxy-5'-(methylthio)adenosine 158.230051 188.4309921 299.7967283 231.2452472 70.15427548 66.19586187 64.77076734 1.826277992 2.452926264 3.407938418 3.937357342 3.514972493 3.034078011 2.577155115 1.891308155 2.474459299 2.038873079 6-Phosphogluconic acid 4.582866971 4.12140121 9.06398219 17.99953955 6.87348998 5.787713057 5.952045452 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Adenosine-3',5'-cyclic monophosphate 9.776555377 10.36464651 10.72500242 0.983695766 1.031023497 0.132745712 1.547193633 0.472683716 0.065703382 0.144884628 0.266294699 0.690095517 1.445062702 1.163401452 1.365944778 0.746514092 0.193666044 Allantoin 4.364472714 3.711574626 3.976381764 4.356865289 3.343952875 6.159401051 3.866574981 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Cytidine 2.549070459 7.832975837 6.888006969 0.013953131 0.017183725 NaN 0.05918227 23.02184551 26.53869108 31.96280875 30.52244484 31.04784877 0.797275974 0.15708374 0.157609013 0.093966809 0.34429519 Cytidine-5'-monophosphate 3.593267997 4.623769281 7.902429581 2.417380021 1.814601355 2.159330254 1.127281336 NaN 3.044256703 NaN NaN NaN NaN NaN NaN NaN NaN Dihydroorotic acid 3.438003331 1.290623234 0.501403543 41.58207581 39.03283122 49.77521726 38.29797428 0.405541142 0.358630961 NaN NaN NaN 48.57016305 51.11848532 57.17412877 80.93935487 68.07630442 Dihydrosphingosine 42.82063007 30.26932878 53.89410512 48.77491506 34.96028841 37.75730544 30.11672998 1.275708891 0.106767996 1.760663194 NaN 0.854557533 NaN NaN NaN NaN NaN gamma-Glu-Cys 5.548579072 3.483525963 3.387861775 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Gluthathione (oxidized) 1339.934072 1184.306286 2676.186236 3928.730893 3305.509446 4189.552027 2992.365487 33.01803181 28.46599029 27.89973984 21.35429876 29.0614056 5.569858539 8.472704246 6.946471309 4.625255146 3.4859888 Guanine 44.59167099 38.89882241 67.25196012 1.271479102 0.665010156 0.889396273 0.753869393 109.6330793 80.55508407 122.2290815 91.39931524 107.1873126 0.622871854 2.240897734 0.30646197 0.514207259 1.535879325 Hexose (Mannose // Sorbose) 0.000272991 0.000267878 0.000187446 0.00282424 0.003315715 0.004597567 0.00348293 1.87607E-05 NaN 4.24666E-06 2.10792E-05 NaN 0.001042061 0.001147311 0.000984496 0.001428425 0.001116112 Homocitrate NaN NaN NaN NaN NaN NaN NaN 111.091416 165.5615723 126.5472733 116.1425311 127.7837615 62.69689671 77.63372981 76.90736092 37.330925 49.2395918 Hydroxyglutaric acid // Citramalic acid 1323.917925 1799.451031 1252.492498 47.46680899 106.6782829 96.81144799 86.88661804 146.7763508 104.7886815 178.6962903 366.9636064 346.3021844 NaN NaN NaN 6.982255934 NaN Indoline carboxylic acid 2.697510305 1.174946376 4.946278192 1.798209813 2.373072416 2.296500823 1.348510298 2.360732875 2.43923806 8.38756008 11.83426325 10.34175852 2.959333389 4.081722816 8.595528574 2.456187975 9.207206529 Inosine-5'-diphosphate NaN NaN 2.483786662 2.105178705 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Inosine-5'-monophosphate 4443.678169 4015.299091 5592.930016 6439.248066 4808.449581 4591.152056 4363.238228 1105.617953 1151.922645 1140.431 1042.632513 1187.725329 56.9443291 41.0479449 53.84974607 52.10981588 44.48939409 Kynurenine 2.01332205 1.979726804 3.713096506 6.680061673 3.419561265 3.150498239 4.261123449 2.782388234 2.212013863 3.823694306 3.296981993 2.953866792 5.453589126 10.61787907 8.026384916 12.97264 10.75922469 Malonic acid 368.8542491 262.8971434 768.235408 282.1811535 160.4341296 268.6950212 182.3687563 482.6745304 828.1637547 735.4595677 639.5511032 723.7038136 497.1181796 612.9456638 579.1722608 264.6731782 462.0979412 Mannose-1-phosphate // Glucose-1-phosphate NaN NaN NaN 6.67657339 10.77419554 22.35437795 7.084963194 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN m-Hydroxybenzoic acid 1.859763588 1.890490371 1.90881812 6.306815407 2.574121998 1.04426627 2.866112796 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN myo-Inositol 749.3908848 825.4783238 814.6181396 21786.86417 17127.40873 32523.18183 16977.0866 498.31875 387.3132244 524.4729034 445.1211007 490.5321475 9188.292777 9764.357208 9448.914249 9276.00923 8734.346673 N-Acetylglucosamine // N-Acetylgalactosamine 10.2850045 13.9869847 13.96960604 20.45529068 16.96377327 36.04488575 15.05766044 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN N-Acetylglucosamine-1-phosphate // N-acetylglucosamine-6-phosphate 38.7376812 15.80145885 15.85519311 46.2127713 59.48661903 125.3031027 43.58351464 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN N-Acetylglutamic acid 18.72901368 23.61956195 45.94134159 39.98444226 14.00301746 9.730260713 19.00737242 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN N-Acetylneuraminic acid 4.354235484 6.044942112 11.11605846 4.056872964 2.082667464 2.654914246 1.372465026 10.15195707 11.54189412 12.69945259 10.62642658 12.89253213 8.293884783 13.90681989 8.60428463 6.447167162 10.08677315 Nicotinic acid 33.77603669 30.5386906 54.77107734 24.69006607 14.58210899 6.380643905 13.77255972 278.8833922 337.5839771 312.9318979 302.8024347 313.8386724 31.95747861 103.2236529 34.802405 17.4882672 49.70223846 Nicotinic acid mononucleotide 127.2078294 71.09169209 88.39415352 1.402289709 1.233791451 4.663799359 1.50210238 0.397484033 0.427071984 NaN NaN 0.219282688 NaN NaN NaN NaN NaN O-Glycosylglucose (Cellobiose // Maltose) 1.370082717 1.465791048 2.530248766 5.652762371 4.692875284 5.10186021 5.643452186 NaN NaN NaN NaN NaN NaN 0.144811573 0.213064036 0.853531847 0.314707322 o-Hydroxyhippuric acid 105.4008217 123.0256439 297.3129416 106.5618089 27.8702835 23.76590736 32.3233832 1101.871398 1223.44899 1364.513975 1232.205808 1260.143437 927.400825 900.2444616 890.1260872 582.4297729 792.5540786 Orotic acid 14.38842783 15.96505898 22.12176943 2.045877896 1.771642042 0.420361422 0.762324003 32.87568955 37.76028121 42.47954292 43.37116409 46.34926573 4.000221466 3.423934653 2.769832467 3.834367838 3.418743645 Oxalacetic acid 682.2738937 1473.557923 961.6261737 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pantothenic acid 245.3813027 270.5400787 450.5527054 661.8057445 192.5934709 156.0868334 203.5461453 1657.500363 1793.902179 1923.233195 1832.357976 1933.650863 1838.427041 1715.111456 1803.417781 1069.183063 1593.728986 Pentitol (Ribitol // Arabitol // Xylitol) 0.946943845 1.426130411 1.194463266 4.456281351 4.280465885 8.013416167 3.366343888 0.362569895 NaN NaN NaN 0.170911507 NaN 1.038225346 0.697565816 1.615707074 0.712798636 Pentose (Xylose // Arabinose) 3.166716715 3.605812927 3.821508082 12.23340798 10.67796668 16.07993062 10.63026299 NaN NaN 0.692926481 0.0507228 0.39341894 2.635440024 4.589790539 4.091996965 3.080023178 4.411282123 Phenylpyruvic acid 0.004866194 0.007421777 0.016697564 0.000311651 0.00016311 0.00013544 0.000177894 0.056769362 0.096236548 0.070161524 0.080121094 0.08834272 0.00219938 0.000881196 0.000937055 0.001672531 0.000902479 Pyridoxal-5'-phosphate 134.1862084 237.164 811.2089827 20.13436866 6.715399711 7.637303315 7.149781871 5591.278985 9364.900158 7493.40145 8507.094852 9664.897356 185.1009052 74.13861658 83.24674567 112.5983389 71.99535201 Riboflavin 2.750402664 6.272990776 10.69789953 2.811555983 0.773267623 1.203561125 0.656641378 160.8360056 233.3017592 144.1539053 125.6593964 129.6025179 187.8360048 197.994237 199.6322456 78.9843232 141.5644989 S-5'-Adenosyl-L-homocysteine 16.98697824 23.74680649 37.35553189 20.95760341 14.15251587 10.12407299 11.91254551 3.25507195 NaN 2.551229315 2.257164595 1.947746225 0.592420342 0.814871903 1.564415387 2.077710551 1.005987509 Taurine 8.101061942 8.745170491 8.150227471 14.3263777 11.01476769 23.8853785 10.65280862 2.594389029 2.907374657 2.677215947 0.367740299 2.915169847 3.825817346 2.964955599 0.68880976 4.00925051 2.114187652 Taurocholic acid 1.8253E-05 1.92893E-05 2.47457E-05 7.96405E-06 4.88329E-06 4.31586E-06 6.27574E-06 0.00016751 0.00017749 0.000134153 0.000143225 0.000130255 0.000146145 0.000137375 0.000148335 0.000106118 0.000133892 Thymidine 14.39013404 15.80145885 13.57855 NaN NaN NaN NaN 1.579193322 2.436500419 2.223664069 1.819680446 1.889700808 NaN NaN NaN NaN NaN Thymidine-5'-diphosphate 0.755848871 1.674009393 1.906882199 3.796995891 2.338704966 0.092921999 1.886787135 NaN NaN NaN NaN NaN 6.436342496 7.753555247 4.182476213 6.867407612 2.880782411 Thymine 0.000135691 8.07255E-05 8.88215E-05 NaN NaN NaN NaN 0.000117064 6.42835E-05 0.000116223 0.000115338 0.000120056 NaN 9.65622E-06 NaN NaN 5.73195E-07 Trehalose 0.003442644 0.010415238 0.009289198 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Uridine 0.034873171 0.037777856 0.03673982 0.004144057 0.002779554 0.001355337 0.003222504 0.029856906 0.013969355 0.034550785 0.035023312 0.03311107 0.002575548 0.006651474 0.003246675 0.009358853 0.006379729 Uridine-5'-diphosphogalactose // Uridine-5'-diphosphoglucose 0.011288782 0.014093909 0.0163783 0.020545078 0.010106666 0.005662878 0.009599916 0.000355635 0.000175718 0.000373942 0.0003052 0.000337383 NaN NaN NaN NaN NaN Uridine-5'-monophosphate 0.003490596 0.001890558 0.002088281 0.001173171 0.002727382 0.000903506 0.002608253 0.001399854 0.001488902 0.001462914 0.001271856 0.001397694 3.15118E-05 6.10297E-05 2.63487E-05 3.11724E-05 3.95167E-05 Xanthine 0.036342198 0.024637139 0.035545014 0.001320898 0.001004289 0.000464543 0.000832464 0.062209858 0.050526669 0.057540347 0.054285076 0.055836085 0.001969916 0.00320855 0.002146928 0.001929432 0.002499738 Xanthosine 0.003619296 0.002601107 0.001736104 0.000268294 0.000483571 0.000535794 0.000384468 0.001292144 0.001366468 0.001216372 0.001280813 0.001200677 0.000594054 0.000564612 0.000552732 0.000600107 0.000603001 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG COMPOUND ID Molecular feature (transition(s)@RT) transition(s) (first quantifier, second qualifier) RT ΔRT error (%) 2,3-Dihydroxyisovalerate C04039 (133.1 -> 75.1), (133.1 -> 57.2) @9.982 (133.1 -> 75.1), (133.1 -> 57.2) 9.982 0.53 2-Deoxyadenosine-5'-monophosphate C00360 (330.0 -> 134.1), (330.0 -> 79.0) @11.869 (330.0 -> 134.1), (330.0 -> 79.0) 11.869 0.28 2-Deoxycytidine C00881 (286.1 -> 226.0), (286.1 -> 93.0) @2.028 (286.1 -> 226.0), (286.1 -> 93.0) 2.028 2.8 2-Deoxycytidine-5'-diphosphate C00705 (386.0 -> 79.0), (386.0 -> 97.0) @14.523 (386.0 -> 79.0), (386.0 -> 97.0) 14.523 0.16 2-Deoxycytidine-5'-monophosphate C00239 (306.0 -> 79.0), (306.0 -> 194.9) @9.774 (306.0 -> 79.0), (306.0 -> 194.9) 9.774 -0.15 2-Deoxyglucose-6-phosphate C06369 (243.0 -> 97.0), (243.0 -> 79.1) @8.349 (243.0 -> 97.0), (243.0 -> 79.1) 8.349 -0.13 2-Deoxyribose-5-phosphate C00673 (213.0 -> 96.9), (213.0 -> 79.1) @9.074 (213.0 -> 96.9), (213.0 -> 79.1) 9.074 0.38 2-Deoxyuridine C00526 (227.1 -> 42.2), (227.1 -> 184.0) @3.389 (227.1 -> 42.2), (227.1 -> 184.0) 3.389 -3.7 3-Indoleacetic acid C00954 (174.1 -> 130.0), (174.1 -> 128.0) @15.775 (174.1 -> 130.0), (174.1 -> 128.0) 15.775 -0.01 3-Methylglutaric acid NA (145.1 -> 101.1), (145.1 -> 41.3) @13.447 (145.1 -> 101.1), (145.1 -> 41.3) 13.447 -4.6 4-Hydroxyphenylpyruvic acid C01179 (179.0 -> 107.0) @14.815 (179.0 -> 107.0) 14.815 0.19 4-Pyridoxic acid C00847 (182.0 -> 138.0), (182.0 -> 108.1) @14.583 (182.0 -> 138.0), (182.0 -> 108.1) 14.583 -0.12 5'-Deoxy-5'-(methylthio)adenosine C00170 (356.1 -> 134.0), (356.1, 296.0) @11.251 (356.1 -> 134.0), (356.1, 296.0) 11.251 -0.31 6-Phosphogluconic acid C00345 (275.1 -> 78.9), (275.1 -> 76.9) @12.035 (275.1 -> 78.9), (275.1 -> 76.9) 12.035 0.09 Adenosine-3',5'-cyclic monophosphate C00575 (328.0 -> 134.0), (328.0 -> 79.0) @12.775 (328.0 -> 134.0), (328.0 -> 79.0) 12.775 0.04 Allantoin C02348 // C02350 (157.0 -> 42.2), (157.0 -> 97.0) @1.443 (157.0 -> 42.2), (157.0 -> 97.0) 1.443 0.28 Cytidine C00475 (242.1 -> 109.0), (242.1 -> 42.2) @1.774 (242.1 -> 109.0), (242.1 -> 42.2) 1.774 1.1 Cytidine-5'-monophosphate C00055 (322.0 -> 79.0), (322.0 -> 97.0) @9.057 (322.0 -> 79.0), (322.0 -> 97.0) 9.057 0.62 Dihydroorotic acid C00337 (157.0 -> 113.0), (157.0 -> 42.2) @6.829 (157.0 -> 113.0), (157.0 -> 42.2) 6.829 -0.51 Dihydrosphingosine C00836 (300.3 -> 199.0), (300.3 -> 282.0) @8.111 (300.3 -> 199.0), (300.3 -> 282.0) 8.111 -0.18 gamma-Glu-Cys C00669 (249.1 -> 128.0), (249.1 -> 171.0) @7.506 (249.1 -> 128.0), (249.1 -> 171.0) 7.506 -0.13 Gluthathione (oxidized) C00127 (611.1 -> 306.1), (611.1 -> 272.1) @12.682 (611.1 -> 306.1), (611.1 -> 272.1) 12.682 -0.06 Guanine C00242 (150.0 -> 133.0), (150.0 -> 66.0) @2.147 (150.0 -> 133.0), (150.0 -> 66.0) 2.147 2.2 Hexose (Mannose // Sorbose) C00159 // C00247 (179.1 -> 71.0), (179.0 -> 51.2) @1.396 (179.1 -> 71.0), (179.0 -> 51.2) 1.396 0.43 Homocitrate C01251 (205.0 -> 125.0), (205.0 -> 145.0) @14.537 (205.0 -> 125.0), (205.0 -> 145.0) 14.537 0.33 Hydroxyglutaric acid // Citramalic acid C02630 // C02614 (147.0 -> 87.0), (147.0 -> 128.9) @14.393 (147.0 -> 87.0), (147.0 -> 128.9) 14.393 -0.05 Indoline carboxylic acid C19837 (162.1 -> 118.0), (162.1 -> 116.0) @16.074 (162.1 -> 118.0), (162.1 -> 116.0) 16.074 -0.01 Inosine-5'-diphosphate C00104 (427.0 -> 158.9), (427.0 -> 135.0) @14.567 (427.0 -> 158.9), (427.0 -> 135.0) 14.567 -0.04 Inosine-5'-monophosphate C00130 (347.0 -> 79.0), (347.0 -> 97.0) @10.328 (347.0 -> 79.0), (347.0 -> 97.0) 10.328 -0.8 Kynurenine C00328 (207.1 -> 144.0), (207.1 -> 190.0) @4.253 (207.1 -> 144.0), (207.1 -> 190.0) 4.253 -0.93 Malonic acid C00383 (103.0 -> 59.2), (103.0 -> 41.3) @11.858 (103.0 -> 59.2), (103.0 -> 41.3) 11.858 0.12 Mannose-1-phosphate // Glucose-1-phosphate C00636 // C00103 (259.0 -> 240.9), (259.0 -> 97.0) @7.573 (259.0 -> 240.9), (259.0 -> 97.0) 7.573 -0.36 m-Hydroxybenzoic acid C00587 (137.0 -> 65.2) @13.702 (137.0 -> 65.2) 13.702 0.01 myo-Inositol C00137 (239.1 -> 179.0), (179.0 -> 71.0) @1.386 (239.1 -> 179.0), (179.0 -> 71.0) 1.386 -1.14 N-Acetylglucosamine // N-Acetylgalactosamine C00140 // C01074 (220.1 -> 119.0) @1.446 (220.1 -> 119.0) 1.446 -3.79 N-Acetylglucosamine-1-phosphate // N-acetylglucosamine-6-phosphate C04501 // C00357 (300.0 -> 97.0), (300.0 -> 79.0) @7.569 (300.0 -> 97.0), (300.0 -> 79.0) 7.569 0.92 // -1.70 N-Acetylglutamic acid C00624 (188.1 -> 128.0), (188.1 -> 102.0) @13.247 (188.1 -> 128.0), (188.1 -> 102.0) 13.247 0.52 N-Acetylneuraminic acid C00270 (308.1 -> 87.0), (308.1 -> 169.9) @6.309 (308.1 -> 87.0), (308.1 -> 169.9) 6.309 2.67 Nicotinic acid C00253 (122.0 -> 78.1), (122.0 -> 51.2) @11.232 (122.0 -> 78.1), (122.0 -> 51.2) 11.232 -0.08 Nicotinic acid mononucleotide C01185 (334.0 -> 289.9), (334.0 -> 79.0) @7.81 (334.0 -> 289.9), (334.0 -> 79.0) 7.81 -0.38 O-Glycosylglucose (Cellobiose // Maltose) C00185 // C00208 (341.1 -> 161.0), (341.1 -> 179.0) @1.403 (341.1 -> 161.0), (341.1 -> 179.0) 1.403 1 o-Hydroxyhippuric acid C07588 (194.0 -> 150.0), (194.0 -> 121.0) @15.761 (194.0 -> 150.0), (194.0 -> 121.0) 15.761 -0.09 Orotic acid C00295 (155.0 -> 42.0), (155.0 -> 40.0) @8.466 (155.0 -> 42.0), (155.0 -> 40.0) 8.466 0.57 Oxalacetic acid C00036 (131.0 -> 87.0) @13.926 (131.0 -> 87.0) 13.926 0.42 Pantothenic acid C00864 (218.0 -> 88.0), (218.0 -> 146.1) @11.324 (218.0 -> 88.0), (218.0 -> 146.1) 11.324 -0.19 Pentitol (Ribitol // Arabitol // Xylitol) C00474 // C00532 // C00379 (151.1 -> 89.0), (151.1 -> 71.0) @1.427 (151.1 -> 89.0), (151.1 -> 71.0) 1.427 5.7 Pentose (Xylose // Arabinose) C00181 // C00259 (149.0 -> 89.1), (149.0 -> 59.2) @1.41 (149.0 -> 89.1), (149.0 -> 59.2) 1.41 -4.3 Phenylpyruvic acid C00166 (163.0 -> 91.1) @16.328 (163.0 -> 91.1) 16.328 0 Pyridoxal-5'-phosphate C00018 (246.0 -> 79.0) @14.136 (246.0 -> 79.0) 14.136 0.08 Riboflavin C00255 (375.1 -> 255.0), (375.1 -> 212.0) @11.957 (375.1 -> 255.0), (375.1 -> 212.0) 11.957 0.11 S-5'-Adenosyl-L-homocysteine C00021 (383.1 -> 134.0), (383.1-> 248.0) @5.711 (383.1 -> 134.0), (383.1-> 248.0) 5.711 -0.68 Taurine C00245 (124.0 -> 80.0) @1.378 (124.0 -> 80.0) 1.378 -0.72 Taurocholic acid C05122 (514.0 -> 514.0) @19.657 (514.0 -> 514.0) 19.657 -0.02 Thymidine C00214 (241.1 -> 42.2), (241.1 -> 151.0) @6.17 (241.1 -> 42.2), (241.1 -> 151.0) 6.17 0 Thymidine-5'-diphosphate C00364 (401.0 -> 97.0), (401.0 -> 79.0) @14.136 (401.0 -> 97.0), (401.0 -> 79.0) 14.136 -1.52 Thymine C00178 (125.0 -> 42.2) @3.288 (125.0 -> 42.2) 3.288 -0.54 Trehalose C01083 (401.0 -> 341.0), (341.0 -> 89.0) @1.55 (401.0 -> 341.0), (341.0 -> 89.0) 1.55 3.33 Uridine C00299 (243.1 -> 110.0), (243.1 -> 200.0) @2.617 (243.1 -> 110.0), (243.1 -> 200.0) 2.617 -2.13 Uridine-5'-diphosphogalactose // Uridine-5'-diphosphoglucose C00052 // C00029 (565.0 -> 322.9), (565.0 -> 384.9) @13.408 (565.0 -> 322.9), (565.0 -> 384.9) 13.408 NaN Uridine-5'-monophosphate C00105 (323.0 -> 79.1), (323.0 -> 97.0) @10.133 (323.0 -> 79.1), (323.0 -> 97.0) 10.133 0.009481432 Xanthine C00385 (151.0 -> 108.0), (151.0 -> 42.2) @2.388 (151.0 -> 108.0), (151.0 -> 42.2) 2.388 0.004015503 Xanthosine C01762 (283.1 -> 151.0), (283.1 -> 108.0) @7.692 (283.1 -> 151.0), (283.1 -> 108.0) 7.692 0.000625444 METABOLITES_END #END