#METABOLOMICS WORKBENCH FernandezGarcia_M_20221004_151220 DATATRACK_ID:3490 STUDY_ID:ST003970 ANALYSIS_ID:AN006532 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 Cromatography summary. Non-targeted, CE-ESI-MS, method applied for the CH:CHROMATOGRAPHY_SUMMARY determination of positively-charged metabolites under acidic conditions. CH:CHROMATOGRAPHY_TYPE CE CH:INSTRUMENT_NAME Agilent 7100 CE CH:COLUMN_NAME Agilent bare fused silica capillary, (96 cm x 50 um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6224 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS method associated with CE-MS source type = ESI polarity = positive capillary MS:MS_COMMENTS voltage = 3500 V mass range = 74 - 1000 mz acquisition rate = 1 spectra/s MS:MS_COMMENTS reference mass correction = 121.0509, 922.0098 acquisition mode = full MS MS:MS_COMMENTS fragmentor, skimmer, octopole voltages = 125, 65, 750 V Nebulizer pressure = 10 MS:MS_COMMENTS psi drying gas temperature = 200 ºC drying gas flow = 10 L/min #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized (total useful signal) abundances MS_METABOLITE_DATA_START Samples iRBC1_CE-TOF-MS iRBC2_CE-TOF-MS iRBC3_CE-TOF-MS iRBC4_CE-TOF-MS iRBC5_CE-TOF-MS uRBC1_CE-TOF-MS uRBC2_CE-TOF-MS uRBC3_CE-TOF-MS uRBC4_CE-TOF-MS uRBC5_CE-TOF-MS iS1_CE-TOF-MS iS2_CE-TOF-MS iS3_CE-TOF-MS iS4_CE-TOF-MS iS5_CE-TOF-MS uS1_CE-TOF-MS uS2_CE-TOF-MS uS3_CE-TOF-MS uS4_CE-TOF-MS uS5_CE-TOF-MS 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 1-Methyladenosine (2'-O-) 0.000213279 0.000243938 0.000229673 0.000233218 0.000236318 0.000163462 0.000219903 0.000234751 0.000205264 0.000264657 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 2-(4-(2-(phosphonooxy)ethyl)piperazinyl)-ethanesulfonic acid 0.001908048 0.001827596 0.001790025 0.001907577 0.001730841 1.78694E-05 1.63916E-05 1.43751E-05 2.48234E-05 4.87382E-06 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 2-Aminoadipic acid 6.40499E-05 4.34772E-05 4.72537E-05 3.97423E-05 NaN 0.000136013 0.000116939 8.90002E-05 9.2393E-05 8.48267E-05 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 2-Aminobutyric acid // 4-Aminobutyric acid 0.000129161 0.00013746 0.000144567 0.000131352 0.000113983 0.00012299 0.000169223 0.000188029 0.000147705 0.000204314 0.000172835 0.000125285 0.000201657 0.000247776 0.000249278 0.000237332 0.00022265 0.000221252 0.000197599 0.000176158 3-Dehydroxycarnitine 0.001157353 0.001128161 0.001108065 0.00116401 0.001038991 0.001160256 0.001334899 0.00137832 0.00116318 0.001301319 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 3-Hydroxydodecenoylcarnitine 0.000252289 0.000262175 0.000258628 0.000252306 0.000236686 0.000190317 0.00025646 0.000290712 0.000231078 0.000334245 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 4-Aminobenzoic acid 0.000312613 0.000307989 0.000327787 0.000320795 0.000288641 0.000328822 0.000318846 0.000323242 0.000306032 0.000325897 0.000185519 0.000226249 0.000122163 0.000130908 0.000112537 0.000120912 0.000114241 8.00594E-05 0.000161105 0.000155785 5-Methyldeoxycytidine 0.000230876 0.000234295 0.000241599 0.000223023 0.000186584 0.00016182 0.000275504 0.000273938 0.000203757 0.000271976 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 5'-Methylthioadenosine 2.96697E-05 2.55547E-05 2.70788E-05 2.88633E-05 2.31691E-05 2.54905E-05 2.33625E-05 2.4819E-05 3.63551E-05 1.93479E-05 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Acetylcarnitine 0.001430529 0.001381055 0.001360723 0.001404586 0.001275758 0.002480721 0.002721736 0.002803145 0.002438555 0.002422024 0.000686722 0.000719456 0.000642912 0.000575803 0.000573326 0.000511574 0.000523459 0.000461008 0.000504387 0.000571196 Adenosine 0.000193657 0.000213481 0.000201362 0.000205844 0.000177502 0.000118825 0.000217042 0.000227959 0.000144904 0.000262879 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Aminooctanoic acid 0.008359018 0.00829895 0.00830155 0.008628544 0.007983448 0.005928024 0.006397778 0.006488376 0.005777528 0.006292803 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Arginine 0.112454155 0.112804489 0.112139141 0.116095387 0.110091444 0.115823529 0.107350875 0.111874155 0.127005176 0.1163554 0.027404772 0.025521185 0.02109338 0.021375065 0.018255914 0.020682208 0.018413789 0.018413151 0.026053334 0.023133945 Aspartic acid 0.009976348 0.00982167 0.009773888 0.010028689 0.009059337 0.013496286 0.012284346 0.012408711 0.01236622 0.010848302 0.011180226 0.010865889 0.006858237 0.007008321 0.005373335 0.004140868 0.002966713 0.003109579 0.006343587 0.004862012 Betaine 0.007677319 0.007677533 0.007650715 0.007818151 0.00717749 0.011452402 0.011971562 0.012289043 0.011340748 0.011828415 0.00462824 0.003743366 0.004343002 0.006859318 0.006457785 0.004036703 0.003923716 0.003775898 0.003454584 0.002806786 Butyrylcarnitine 0.000167539 0.000246283 0.000212105 0.000123337 0.0002534 0.000276572 0.000286038 0.000223635 0.000271457 0.00034756 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Carnitine 0.000549446 0.000557817 0.000586553 0.000565131 0.000528295 0.001461071 0.001713506 0.001853009 0.001522365 0.0019011 0.002978896 0.00254806 0.002483148 0.002335357 0.002282256 0.001943821 0.001925839 0.001861591 0.002017784 0.001961341 Choline 0.007404698 0.007586179 0.007272349 0.00757754 0.007812781 0.006514855 0.006794384 0.007073233 0.00784822 0.00679555 0.01727235 0.015255939 0.018486435 0.022845452 0.024425949 0.014830885 0.014347754 0.017079077 0.010207976 0.011840971 Citrulline 0.004140036 0.004097978 0.004066953 0.004222745 0.003874276 0.001223858 0.001300621 0.001347795 0.001198104 0.001287278 0.0258526 0.025352122 0.021216853 0.019265226 0.017850473 0.000620365 0.000429639 0.000461328 0.000552002 0.000484743 Creatine 0.017828644 0.017922829 0.017937116 0.017850596 0.016541538 0.029831605 0.032028547 0.03372718 0.029249364 0.032875952 0.002089051 0.0019932 0.001987961 0.002027264 0.001827475 0.001406293 0.001485096 0.001522556 0.001596479 0.00158538 Creatinine 0.000954191 0.000854532 0.000869878 0.001099621 0.000956598 0.001621915 0.001311163 0.001177287 0.001662652 0.001264837 0.003100724 0.002900678 0.003895652 0.003903335 0.004377504 0.003307852 0.003561521 0.004318648 0.002992548 0.003063216 Cystine 0.003760477 0.00389984 0.003831446 0.004014014 0.004319798 0.00077664 0.000869986 0.000745991 0.000688562 0.001473248 0.005007433 0.00480073 0.002347225 0.001858903 0.001165321 0.003591771 0.002114973 0.001972159 0.006866322 0.004884528 Deoxyguanosine 0.001690447 0.001659639 0.001682784 0.001594393 0.001281258 0.000936889 0.001465673 0.001435027 0.001012817 0.001176147 0.000868422 0.000927561 0.000771739 0.000822998 0.000651988 0.000538982 0.000620016 0.000565779 0.000759604 0.000742108 Dipeptide: Asp-Lys 0.000670698 0.000699394 0.000701481 0.000681485 0.000546577 0.00045091 0.000646754 0.000675628 0.000481989 0.00061259 0.000200793 0.000189346 0.000136695 8.02542E-05 6.02731E-05 0.000201187 0.000248661 0.000195251 0.000320371 0.000341741 Dipeptide: Leu-Ala // Ile-Ala 9.11225E-05 8.13537E-05 8.41145E-05 8.66772E-05 8.22722E-05 0.000156441 0.00015641 0.000155159 0.000163721 0.000171727 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Dipeptide: Leu-Glu // Ile-Glu // Gammaglutamyl-Leu // Gammaglutamyl-Ile 0.000265911 0.000253966 0.000259231 0.000278614 0.000249635 0.000338898 0.000335191 0.000337722 0.00030552 0.000334221 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Dipeptide: Leu-Pro // Ile-Pro 0.000393268 0.000406804 0.000392543 0.000403149 0.000370085 0.000379813 0.000411937 0.000437129 0.000407245 0.000435237 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Dipeptide: Lys-Val 0.000275334 0.000321892 0.000294545 0.000287043 0.000288641 0.000273602 0.000250031 0.000280381 0.000344505 0.000264023 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Dipeptide: Thr-Arg 0.000113122 0.000124286 0.00011465 0.000117472 9.29455E-05 7.06521E-05 0.000168585 0.000200602 9.54021E-05 0.000201811 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Glutathione 0.000241173 0.000122653 0.000114674 0.000111871 9.3977E-05 0.001601739 0.001151712 0.000411697 0.000697922 0.000165003 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Glycerophosphocholine 0.00989564 0.009001525 0.008963781 0.009445147 0.00616394 0.023264334 0.018130583 0.019584971 0.020392091 0.014031156 0.004475227 0.004491934 0.003381381 0.003233171 0.00280573 0.000930106 0.001007783 0.001455582 0.001106529 0.001055964 Glycine 0.008899248 0.009103473 0.009097408 0.009450292 0.008635277 0.009238275 0.009283933 0.009444704 0.008516889 0.009159213 0.006377966 0.005708057 0.005458619 0.004963969 0.004267661 0.005896468 0.005717608 0.006068849 0.006800747 0.006106047 Heteropyrithiamine 0.000133062 0.000143451 0.00015121 0.000143083 0.00010985 4.23695E-05 0.000139721 0.000160398 0.000139458 0.000164136 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Hexadecasphinganine 0.001291919 0.000703833 0.000851805 0.001871967 0.001987315 0.000844138 0.001056471 0.0016585 0.001215691 0.001784892 0.002051188 0.004900723 0.003324947 0.003944831 0.00167526 0.001326336 0.001415425 0.001388833 0.001211389 0.001239113 Histidine trimethylbetaine 0.013611963 0.013672163 0.013590749 0.013976801 0.010919251 0.012236508 0.012678301 0.013041427 0.014031644 0.012475277 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Hypoxanthine 0.035477374 0.034635596 0.034180327 0.035525187 0.0350768 0.034334182 0.030507976 0.031329417 0.032707776 0.030963997 0.061174155 0.061183348 0.071749179 0.073962969 0.08263855 0.053494791 0.05603694 0.060589076 0.045036819 0.051882209 Inosine 0.000497998 0.000476909 0.000494025 0.000514336 0.000504097 0.000318641 0.00029613 0.000304055 0.000313229 0.000298633 0.000350451 0.000395581 0.000400876 0.00036542 0.000388375 0.00045386 0.00053225 0.000452735 0.000483087 0.000482576 Isobutirylcarnitine 5.52854E-05 5.77545E-05 5.95789E-05 5.96922E-05 5.99108E-05 8.12979E-05 9.79429E-05 9.37888E-05 8.00259E-05 8.62833E-05 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Lysine 0.018832627 0.019849796 0.019730219 0.020500958 0.020511098 0.017874421 0.017268571 0.017854348 0.020371394 0.017210177 0.010566922 0.010959843 0.007137229 0.006426287 0.004765307 0.008953699 0.006685011 0.007569141 0.01521961 0.01143984 Lys-Ser // Lysinoalanine 0.000383425 0.000375749 0.000368548 0.000384416 0.000315565 0.000145552 0.000280015 0.000311925 0.000175797 0.000305047 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Methionine sulfoxide 0.000539942 0.000543955 0.000539269 0.000549149 0.000527939 0.000474663 0.000474589 0.000498634 0.000476419 0.000486587 0.001040034 0.000825446 0.000908851 0.000878736 0.000814931 0.001168836 0.001114136 0.001044858 0.001673661 0.00128118 N,N-Dimethylhistidine 0.000488902 0.000540238 0.000508087 0.000470125 0.000471577 0.000342841 0.000566189 0.000585415 0.000353376 0.000603467 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN N-Deoxyfructosyl-leucine // N-Deoxyfructosyl-isoleucine 0.003587526 0.00191806 0.001917092 0.001960862 0.001838042 0.001453537 0.001495961 0.001508601 0.001451125 0.001497134 0.006169864 0.008746142 0.009351923 0.011833971 0.010739322 0.011196473 0.01547007 0.009758195 0.007445243 0.010731736 N-Deoxyfructosyl-phenylalanine 0.000778174 0.000565388 0.000564836 0.000573977 0.000542748 0.000423825 0.000437851 0.000451295 0.000438952 0.000440192 0.001928707 0.002642134 0.002598562 0.003004113 0.002930905 0.002613434 0.003396964 0.002340314 0.002174445 0.002735342 N-Deoxyfructosyl-tyrosine 0.000370548 0.000197766 0.000192407 0.000203754 0.000191793 0.000149784 0.000148656 0.000149901 0.000157704 0.000155331 0.000573387 0.000876515 0.00093769 0.001235373 0.001182169 0.001039166 0.001470513 0.000889978 0.000730641 0.000976644 N-Deoxyfructosyl-valine 0.000943048 0.000644692 0.000640708 0.000646033 0.000588786 0.000508303 0.000519171 0.000551525 0.000503484 0.000511763 0.001374753 0.001874684 0.001780809 0.002130417 0.001753416 0.002329736 0.003098067 0.001947072 0.001755371 0.002277427 Neuraminic acid 0.000660599 0.000543219 0.000526361 0.000529394 0.000504288 0.000431719 0.000424867 0.000426915 0.000411526 0.000409527 0.000539911 0.000680667 0.000427932 0.000438402 0.000327568 0.000559513 0.000548248 0.000388048 0.000640228 0.000696925 N-Fructosyl-arginine 0.001612308 0.001081362 0.00106862 0.001114084 0.001109184 0.001017148 0.000995142 0.001037798 0.000987096 0.001043204 0.001499339 0.001478715 0.001371673 0.001352989 0.001412957 0.001716502 0.001402949 0.001109597 0.001414675 0.001564574 N-Fructosyllysine 1 0.000333891 0.000198053 0.000198386 0.000203222 0.000204058 0.000168905 0.000177214 0.000167182 0.000177427 0.000184084 0.000141305 0.000193759 0.000114952 0.000126993 9.47701E-05 0.0001827 0.0002007 0.000127687 0.000256572 0.000243023 N-Fructosyllysine 2 0.00123182 0.000869177 0.000873769 0.000899433 0.000848937 0.000784781 0.000729907 0.000807497 0.000727959 0.000790312 0.000529457 0.000743109 0.000443203 0.000487384 0.000327625 0.000793474 0.000671835 0.000429511 0.000841942 0.000970484 N-Heptanoylglycine 0.000308037 0.000336606 0.000306977 0.000278181 0.000309818 0.0003898 0.00039615 0.000386528 0.000336026 0.00045102 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Nicotinamide // Isonicotinamide 0.001849214 0.001814271 0.001767706 0.002149177 0.001746518 0.00155858 0.001597961 0.001731726 0.001715526 0.001658404 0.001940968 0.001956171 0.002506822 0.002935724 0.002832994 0.001933578 0.001828946 0.002006354 0.001751669 0.001650151 Nicotinamide mononucleotide 0.001725436 0.001941935 0.001860219 0.00176635 0.001520416 0.001147084 0.001834919 0.002044751 0.001405571 0.002301265 0.000403538 0.000399959 0.000581385 0.00057411 0.000630094 0.000470865 0.000440771 0.000511056 0.000307907 0.000330075 Nicotinamide-N-oxide 0.000135155 NaN 0.000111024 0.000167403 0.000262059 0.000204946 0.000264816 0.000210762 0.000132074 0.000199709 0.000135211 0.00015412 0.000208846 0.000182577 0.000204795 0.000127496 0.000171333 0.00029626 0.000295999 0.000128982 Nε,Nε,Nε-Trimethyllysine 0.000309339 0.000329192 0.000305273 0.00032755 0.00028674 0.000353044 0.000349654 0.000380206 0.000427141 0.000380804 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Ornithine 0.02115372 0.022186179 0.021991547 0.02268411 0.022123178 0.019650771 0.018852553 0.019304458 0.021904119 0.019149187 0.036589963 0.035326206 0.024624231 0.022833867 0.017823593 0.016966578 0.012662697 0.013290991 0.023722201 0.020697363 Phosphocholine 0.004399662 0.004155792 0.004200514 0.004377359 0.004250182 0.000403145 0.000365244 0.000390671 0.000407771 0.000399347 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Phytosphingosine 0.000375142 0.000111691 0.00022063 0.000552232 0.000662605 0.000184952 0.000298484 0.000615559 0.000404484 0.000631372 NaN 0.000255032 NaN NaN NaN NaN NaN NaN NaN NaN Proline betaine 0.001680455 0.001684311 0.001657725 0.001693455 0.001480299 0.002542218 0.002714147 0.002746544 0.002550674 0.002671144 0.042464473 0.043464625 0.046606402 0.045556665 0.052441981 0.047975789 0.053379161 0.050908572 0.044519825 0.047641753 Propionylcarnitine 0.000251897 0.000251238 0.000241994 0.0002469 0.000229244 0.000525626 0.00059762 0.000611681 0.000521113 0.0005639 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Putrescine 0.000242396 0.000290435 0.000293627 0.000294359 0.0003743 0.000236002 0.000280348 0.000410319 0.000359387 0.000430068 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pyridoxal 0.00014634 0.000170139 0.000142393 0.000147587 0.000145675 0.000140165 0.000144514 0.000151957 0.000122494 0.00015719 0.000422968 0.00038724 0.00031132 0.000370623 0.00027112 0.000385306 0.00046857 0.000474107 0.00037444 0.000501646 Pyridoxine // Noradrenaline 0.000804277 0.00081879 0.000821677 0.000840038 0.000722483 0.000589449 0.000627102 0.000656844 0.000563787 0.000615853 0.000215813 0.000208161 0.000201806 0.00022963 0.000289482 2.45784E-05 4.31501E-05 3.90991E-05 3.44691E-05 5.60102E-05 Pyroglutamic acid 0.01038765 0.009201683 0.008983728 0.012036626 0.011914511 0.014724789 0.010812043 0.010299249 0.013203184 0.011504979 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pyroglutamine 0.000263172 0.000261767 0.000273872 0.000278814 0.000239487 0.000271693 0.000318866 0.00032246 0.000277854 0.000330813 0.000594195 0.000536776 0.000512764 0.00058143 0.000534465 0.000455696 0.000462902 0.000405797 0.00057164 0.00052403 S-Glutathionyl-L-cysteine 0.008683775 0.008047071 0.008136841 0.008532513 0.006837591 0.00616223 0.006053708 0.00525844 0.005279928 0.005828175 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN S-Methylcysteine sulfoxide 0.005979665 0.006218224 0.006533677 0.00631096 0.004519494 0.010392514 0.010005091 0.011150297 0.010624381 0.007624615 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Spermidine 9.23193E-05 8.49827E-05 4.12289E-05 8.8435E-05 7.88373E-05 0.000347048 0.000247657 0.000252751 0.000365463 0.000278736 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Thiamine 0.00042533 0.000360525 0.000290568 0.000363459 0.000281416 0.000453585 0.000385448 0.00043404 0.000509639 0.00033255 0.002341957 0.002524574 0.002135861 0.002447719 0.002496817 0.001326434 0.001543394 0.001684776 0.000100585 0.001457166 trans-4-Hydroxyproline 0.012669245 0.012858442 0.012472112 0.01308417 0.01235885 0.011687585 0.012324867 0.012530977 0.011958152 0.012507367 0.020812037 0.020032629 0.018678442 0.019496939 0.016278188 0.014003374 0.013721891 0.012826065 0.017057489 0.016122551 Triethylamine // Hexylamine 0.007704712 0.009211214 0.019598417 0.003104068 0.017110706 0.01797491 0.016563603 0.012037652 0.01400362 0.017395638 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Ala-Ala-Phe 0.000186654 0.000211412 0.000200026 0.000209966 0.000167092 0.000111684 0.000187997 0.000191681 0.00013486 0.000205305 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Ala-Asp-Cys 0.000169017 0.000140079 0.000155287 0.000162285 0.000131548 0.000120019 0.000112141 8.82011E-05 8.83119E-05 9.01464E-05 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Asn-Ser-Val 0.000271778 0.000182645 0.000165423 0.000173094 0.000203515 0.00020085 0.000184593 0.000191373 0.000180868 0.000212314 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Gly Asp Val // Glu Ala Ala // Ser Pro Ser // Ophthalmic acid 0.000311974 0.000301291 0.000306024 0.000314591 0.000273868 0.000303647 0.000306775 0.000323367 0.000288218 0.000263294 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Gly-Asn-His 0.002635148 0.001321993 0.001309215 0.001281435 0.001240496 0.000953877 0.001093932 0.001097977 0.001003172 0.001020057 0.001214949 0.001867995 0.001282559 0.001427258 0.001135446 0.002591471 0.002990732 0.001781377 0.002414147 0.003051269 Tripeptide: Ile-Pro-Lys // Leu-Pro-Lys 0.00086933 0.000879526 0.00086907 0.000905842 0.000736877 0.000797613 0.000776003 0.000848251 0.000807921 0.0007981 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tripeptide: Ile-Thr-Thr // Leu-Thr-Thr 0.000322977 0.000353059 0.000337359 0.0003218 0.000278184 0.000189557 0.00034201 0.000392066 0.000249666 0.000415298 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Tryptophan 0.004032774 0.004056976 0.00403872 0.004121828 0.00407376 0.004226586 0.004102265 0.004200999 0.004140526 0.004310698 0.008831911 0.009761005 0.010478526 0.010690812 0.011885293 0.010296463 0.01071175 0.010796296 0.008862369 0.009918138 Tryptophan betaine 0.001090986 0.001194282 0.001203409 0.001061567 0.001043513 0.001583132 0.001798899 0.001722546 0.001717997 0.00185711 0.000246232 0.000285581 0.000278252 0.000308627 0.000373003 0.000209834 0.000171252 0.000169742 0.000152914 0.000183148 Valine 0.021132 0.021483884 0.021074184 0.022275388 0.020868713 0.02009603 0.020953955 0.021244694 0.020370502 0.021518283 0.025943065 0.026783013 0.026934698 0.027143391 0.025541366 0.026491446 0.028602789 0.028045004 0.028677111 0.026892914 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG COMPOUND ID Molecular feature (M@RT) experimental M MT ppm error ΔMT error (%) 1-Methyladenosine (2'-O-) C02494 281.111@12.93 281.111 12.93 3.91 3.22 2-(4-(2-(phosphonooxy)ethyl)piperazinyl)-ethanesulfonic acid NA 318.0648@22.13 318.0648 22.13 - - 2-Aminoadipic acid C00956 161.0689@13.99 161.0689 13.99 -2.48 -1.1 2-Aminobutyric acid // 4-Aminobutyric acid C02356 // C02261 // C00334 103.0649@10.91 103.0649 10.91 -17.47 -0.44 3-Dehydroxycarnitine C01181 145.1099@11.3 145.1099 11.3 0 3.87 3-Hydroxydodecenoylcarnitine C02301 357.254@13.42 357.254 13.42 -9.52 - 4-Aminobenzoic acid C00568 137.0479@13.26 137.0479 13.26 -2.92 2.07 5-Methyldeoxycytidine C03495 241.1051@14.5 241.1051 14.5 3.32 - 5'-Methylthioadenosine C00170 297.0907@10.41 297.0907 10.41 -4.71 18.65 Acetylcarnitine C02571 203.1161@12.27 203.1161 12.27 -3.94 -5.72 Adenosine C00212 267.098@14.07 267.098 14.07 -5.62 -11.24 Aminooctanoic acid NA 159.1258@11.64 159.1258 11.64 -1.89 14.04 Arginine C00062 174.1124@10.34 174.1124 10.34 -5.74 3.49 Aspartic acid C00049 133.0375@14.5 133.0375 14.5 -1.5 -0.46 Betaine C00719 117.079@14.41 117.079 14.41 -2.56 -0.88 Butyrylcarnitine C02862 231.1454@21.43 231.1454 21.43 4.76 - Carnitine C00487 161.1054@11.76 161.1054 11.76 -3.72 -8.26 Choline C00114 103.0999@9.91 103.0999 9.91 -4.85 -14.83 Citrulline C00327 175.0959@14.15 175.0959 14.15 -2.86 -0.1 Creatine C00300 131.0696@12.11 131.0696 12.11 -2.29 1.95 Creatinine C00791 113.0594@10.48 113.0594 10.48 -5.31 3.52 Cystine C00491 240.0241@14.15 240.0241 14.15 -2.08 -1.16 Deoxyguanosine C00330 267.0973@14.97 267.0973 14.97 -3 -0.6 Dipeptide: Asp-Lys C00107 261.1328@13.91 261.1328 13.91 -3.06 - Dipeptide: Leu-Ala // Ile-Ala C00107 202.1308@12.79 202.1308 12.79 2.47 - Dipeptide: Leu-Glu // Ile-Glu // Gammaglutamyl-Leu // Gammaglutamyl-Ile C00107 260.1374@15.63 260.1374 15.63 -2.69 - Dipeptide: Leu-Pro // Ile-Pro C00107 228.1463@12.7 228.1463 12.7 2.63 - Dipeptide: Lys-Val C00107 245.1748@9.98 245.1748 9.98 -5.71 - Dipeptide: Thr-Arg C00107 257.1503@12.11 257.1503 12.11 -7.39 - Glutathione C00051 307.086@15.93 307.086 15.93 -8.47 0.87 Glycerophosphocholine C00670 257.103@21.34 257.103 21.34 -2.72 6.27 Glycine C00037 75.0328@11.56 75.0328 11.56 -11.99 2.89 Heteropyrithiamine C02691 201.1127@11.56 201.1127 11.56 5.47 - Hexadecasphinganine C13915 273.2662@14.03 273.2662 14.03 -1.1 - Histidine trimethylbetaine C05575 197.1163@11.75 197.1163 11.75 -1.01 - Hypoxanthine C00262 136.0387@14.93 136.0387 14.93 -1.47 0.66 Inosine C00294 268.0821@20.38 268.0821 20.38 -5.97 6.19 Isobutirylcarnitine C02301 231.1454@12.65 231.1454 12.65 4.76 -0.02 Lysine C00047 146.1057@10.09 146.1057 10.09 -3.42 -9.37 Lys-Ser // Lysinoalanine C00107 197.1162@12.26 197.1162 12.26 -0.51 - Methionine sulfoxide C02989 165.047@14.76 165.047 14.76 -7.88 - N,N-Dimethylhistidine C04259 183.1018@11.56 183.1018 11.56 -7.1 - N-Deoxyfructosyl-leucine // N-Deoxyfructosyl-isoleucine NA 293.1481@16.44 293.1481 16.44 -4.43 - N-Deoxyfructosyl-phenylalanine NA 327.1326@17.1 327.1326 17.1 -4.28 - N-Deoxyfructosyl-tyrosine NA 343.1285@17.08 343.1285 17.08 -6.99 - N-Deoxyfructosyl-valine NA 279.136@16.54 279.136 16.54 -17.2 - Neuraminic acid C06469 267.0973@16.69 267.0973 16.69 -3 - N-Fructosyl-arginine NA 336.1645@12.76 336.1645 12.76 -1.78 - N-Fructosyllysine 1 C16488 308.1616@12.63 308.1616 12.63 -12.66 - N-Fructosyllysine 2 C16488 308.159@12.08 308.159 12.08 -4.22 - N-Heptanoylglycine NA 187.1213@12.18 187.1213 12.18 -4.81 - Nicotinamide // Isonicotinamide C00153 // C00153 122.049@10.66 122.049 10.66 -9.01 -5.35 Nicotinamide mononucleotide C00455 256.0823@14.98 256.0823 14.98 -2.34 - Nicotinamide-N-oxide NA 138.0442@11.55 138.0442 11.55 -10.14 - Nε,Nε,Nε-Trimethyllysine C03793 188.1513@10.4 188.1513 10.4 3.72 - Ornithine C00077 132.0902@10.02 132.0902 10.02 -4.54 -10.39 Phosphocholine C00588 183.0661@20.66 183.0661 20.66 -2.19 11 Phytosphingosine C12144 317.2911@14.32 317.2911 14.32 2.84 - Proline betaine C10172 143.0954@14.59 143.0954 14.59 -7.69 -0.05 Propionylcarnitine C03017 217.1324@12.51 217.1324 12.51 -6.91 1.09 Putrescine C00134 88.0984@6.41 88.0984 6.41 15.89 -2.57 Pyridoxal C00250 167.0599@12.06 167.0599 12.06 -11.37 -5.26 Pyridoxine // Noradrenaline C00314 // C00547 169.0759@11.89 169.0759 11.89 -13.6 -5.14 Pyroglutamic acid C01879 129.043@22.22 129.043 22.22 -4.65 14.67 Pyroglutamine NA 128.059@12.01 128.059 12.01 -4.69 - S-Glutathionyl-L-cysteine C05526 426.0888@14.7 426.0888 14.7 -3.29 -0.81 S-Methylcysteine sulfoxide NA 133.0198@16.47 133.0198 16.47 -1.5 - Spermidine C00315 145.1575@7.18 145.1575 7.18 0 -14.89 Thiamine C00378 264.1062@9.73 264.1062 9.73 -7.57 -10.83 trans-4-Hydroxyproline C01157 131.0584@15.03 131.0584 15.03 -3.05 -0.01 Triethylamine // Hexylamine C14691 // C08306 101.1205@10.7 101.1205 10.7 -3.96 - Tripeptide: Ala-Ala-Phe C00012  289.1439@14.38 289.1439 14.38 -5.88 - Tripeptide: Ala-Asp-Cys C00012  307.0866@14.68 307.0866 14.68 -10.42 - Tripeptide: Asn-Ser-Val C00012  318.1573@12.76 318.1573 12.76 -12.26 - Tripeptide: Gly Asp Val // Glu Ala Ala // Ser Pro Ser // Ophthalmic acid C00012  289.1283@15.92 289.1283 15.92 -4.84 - Tripeptide: Gly-Asn-His C00012  308.1231@17.14 308.1231 17.14 -0.32 - Tripeptide: Ile-Pro-Lys // Leu-Pro-Lys C00012  356.2432@10.88 356.2432 10.88 -4.49 - Tripeptide: Ile-Thr-Thr // Leu-Thr-Thr C00012  333.1892@13.85 333.1892 13.85 0.3 - Tryptophan C00078 204.09@14.09 204.09 14.09 -1.96 -1.82 Tryptophan betaine C09213 246.1351@16.54 246.1351 16.54 5.28 - Valine C00183 117.0791@13.18 117.0791 13.18 -3.42 0.48 METABOLITES_END #END