#METABOLOMICS WORKBENCH wpathmasiri_20230112_065610 DATATRACK_ID:3686 STUDY_ID:ST002439 ANALYSIS_ID:AN003976 PROJECT_ID:PR001571 VERSION 1 CREATED_ON January 12, 2023, 10:56 am #PROJECT PR:PROJECT_TITLE Characterizing the intrauterine environment via untargeted metabolomics PR:PROJECT_TITLE profiling of maternal blood collected during pregnancy (PETALS Cohort) PR:PROJECT_TYPE C18 Reversed-Phase Broad Spectrum Metabolomics PR:PROJECT_SUMMARY This project is funded by the NIH Environmental influences on Child Health PR:PROJECT_SUMMARY Outcomes (ECHO) program, and uses data from five cohorts: Healthy Start, Project PR:PROJECT_SUMMARY Viva, Atlanta ECHO, ARCH Cohort, and PETALS. This project will generate new PR:PROJECT_SUMMARY untargeted metabolomics profiling data at two time-points in pregnancy for all PR:PROJECT_SUMMARY women in order to identify trimester-specific metabolomics signatures and PR:PROJECT_SUMMARY longitudinal metabolomics trajectories associated with offspring birth size; PR:PROJECT_SUMMARY identify the contribution of maternal sociodemographic and perinatal PR:PROJECT_SUMMARY characteristics to the metabolomics signatures. PR:INSTITUTE NC HHEAR Hub PR:DEPARTMENT Untargeted Analysis PR:LABORATORY Sumner Lab PR:LAST_NAME Li PR:FIRST_NAME Yuanyuan PR:ADDRESS Nutrition Research Institute, UNC-CH, 500 Laureate Way, Kannapolis, NC 28081 PR:EMAIL yuanyli4@unc.edu PR:PHONE (984) 377-0693 PR:FUNDING_SOURCE This research was supported by the Environmental influences on Child Health PR:FUNDING_SOURCE Outcomes (ECHO) program, Office of The Director, National Institutes of Health. PR:FUNDING_SOURCE The content is solely the responsibility of the authors and does not necessarily PR:FUNDING_SOURCE represent the official views of the National Institutes of Health. The PETALS PR:FUNDING_SOURCE ECHO Cohort is supported by the following ECHO Program Collaborators: ECHO PR:FUNDING_SOURCE Coordinating Center: Duke Clinical Research Institute, Durham, North Carolina: PR:FUNDING_SOURCE Smith PB, Newby KL, Benjamin DK; U2C OD023375; ECHO Data Analysis Center: Johns PR:FUNDING_SOURCE Hopkins University Bloomberg School of Public Health, Baltimore, Maryland: PR:FUNDING_SOURCE Jacobson LP; Research Triangle Institute, Durham, North Carolina: Catellier.D PR:FUNDING_SOURCE U24 OD023382; North Carolina Human Health Exposure Analysis Resource Hub: PR:FUNDING_SOURCE Research Triangle Institute: Fennell T, University of North Carolina at Chapel PR:FUNDING_SOURCE Hill: Sumner S, University of North Carolina at Charlotte: Du X; U2C ES030857; PR:FUNDING_SOURCE Human Health Exposure Analysis Resource Coordinating Center: Westat, Inc., PR:FUNDING_SOURCE Rockville, Maryland: O’Brien B; U24 ES026539 #STUDY ST:STUDY_TITLE Characterizing the intrauterine environment via untargeted metabolomics ST:STUDY_TITLE profiling of maternal blood collected during pregnancy (PETALS Cohort) ST:STUDY_TYPE Prospective Cohort Study ST:STUDY_SUMMARY "PETALS is a prospective cohort of multi-racial/ethnic pregnant women recruited ST:STUDY_SUMMARY in early pregnancy at Kaiser Permanente Northern California which aimed to ST:STUDY_SUMMARY examine environmental factors in association with pregnancy, perinatal, and ST:STUDY_SUMMARY childhood outcomes. Please contact the cohort PI Assiamira Ferrara ST:STUDY_SUMMARY (Assiamira.Ferrara@kp.org) and Co-I Yeyi Zhu (yeyi.zhu@kp.org) for questions ST:STUDY_SUMMARY related to the subject characteristics and outcomes. This research was supported ST:STUDY_SUMMARY by the Environmental influences on Child Health Outcomes (ECHO) OIF program, ST:STUDY_SUMMARY Office of The Director, National Institutes of Health. The content is solely the ST:STUDY_SUMMARY responsibility of the authors and does not necessarily represent the official ST:STUDY_SUMMARY views of the National Institutes of Health. PETALS is an ECHO cohort which is ST:STUDY_SUMMARY supported by the following ECHO Program Collaborators: ECHO Coordinating Center: ST:STUDY_SUMMARY Duke Clinical Research Institute, Durham, North Carolina: Smith PB, Newby KL, ST:STUDY_SUMMARY Benjamin DK; U2C OD023375 ECHO Data Analysis Center: Johns Hopkins University ST:STUDY_SUMMARY Bloomberg School of Public Health, Baltimore, Maryland: Jacobson LP; Research ST:STUDY_SUMMARY Triangle Institute, Durham, North Carolina: Catellier.D U24 OD023382 North ST:STUDY_SUMMARY Carolina Human Health Exposure Analysis Resource Hub: Research Triangle ST:STUDY_SUMMARY Institute: Fennell T, University of North Carolina at Chapel Hill: Sumner S, ST:STUDY_SUMMARY University of North Carolina at Charlotte: Du X; U2C ES030857 Human Health ST:STUDY_SUMMARY Exposure Analysis Resource Coordinating Center: Westat, Inc., Rockville, ST:STUDY_SUMMARY Maryland: O’Brien B; U24 ES026539" ST:INSTITUTE Kaiser Permanente ST:DEPARTMENT Division of Research ST:LAST_NAME Ferrara ST:FIRST_NAME Assiamira ST:ADDRESS 2000 Broadway, Oakland, CA 94612 ST:EMAIL assiamira.ferrara@kp.org ST:PHONE (510) 891-3588 ST:TOTAL_SUBJECTS 292 ST:STUDY_COMMENTS HHEAR Project EM19-0009, ECHO Project EC0374 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 N/A PZFe_HHEAR_1 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_1 SUBJECT_SAMPLE_FACTORS N/A PZFe_HHEAR_2 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_2 SUBJECT_SAMPLE_FACTORS N/A PZFe_HHEAR_3 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_3 SUBJECT_SAMPLE_FACTORS N/A PZFe_HHEAR_4 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_4 SUBJECT_SAMPLE_FACTORS N/A PZFe_HHEAR_5 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_5 SUBJECT_SAMPLE_FACTORS N/A PZFe_HHEAR_6 Sample Type:HHEAR Pool RAW_FILE_NAME=PZFe_HHEAR_6 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Type:Study Sample RAW_FILE_NAME=PZFe_S_257 SUBJECT_SAMPLE_FACTORS EM-W0MV9-S-00-11201 PZFe_S_258 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_258 SUBJECT_SAMPLE_FACTORS EM-TBT90-S-00-11201 PZFe_S_259 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_259 SUBJECT_SAMPLE_FACTORS EM-8T3X2-S-00-11201 PZFe_S_260 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_260 SUBJECT_SAMPLE_FACTORS EM-P9HT6-S-00-11201 PZFe_S_261 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_261 SUBJECT_SAMPLE_FACTORS EM-3JUM0-S-00-11201 PZFe_S_262 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_262 SUBJECT_SAMPLE_FACTORS EM-N2UJ2-S-00-11201 PZFe_S_263 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_263 SUBJECT_SAMPLE_FACTORS EM-G7HG8-S-00-11201 PZFe_S_264 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_264 SUBJECT_SAMPLE_FACTORS EM-DQ6B3-S-00-11201 PZFe_S_265 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_265 SUBJECT_SAMPLE_FACTORS EM-SXVF1-S-00-11201 PZFe_S_266 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_266 SUBJECT_SAMPLE_FACTORS EM-Z9GV3-S-00-11201 PZFe_S_267 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_267 SUBJECT_SAMPLE_FACTORS EM-9K408-S-00-11201 PZFe_S_268 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_268 SUBJECT_SAMPLE_FACTORS EM-SHA30-S-00-11201 PZFe_S_269 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_269 SUBJECT_SAMPLE_FACTORS EM-8EVX0-S-00-11201 PZFe_S_270 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_270 SUBJECT_SAMPLE_FACTORS EM-V5W85-S-00-11201 PZFe_S_271 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_271 SUBJECT_SAMPLE_FACTORS EM-R5E20-S-00-11201 PZFe_S_272 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_272 SUBJECT_SAMPLE_FACTORS EM-QNC69-S-00-11201 PZFe_S_273 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_273 SUBJECT_SAMPLE_FACTORS EM-9A0L3-S-00-11201 PZFe_S_274 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_274 SUBJECT_SAMPLE_FACTORS EM-WA0A7-S-00-11201 PZFe_S_275 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_275 SUBJECT_SAMPLE_FACTORS EM-X0737-S-00-11201 PZFe_S_276 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_276 SUBJECT_SAMPLE_FACTORS EM-KJ568-S-00-11201 PZFe_S_277 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_277 SUBJECT_SAMPLE_FACTORS EM-8VPH5-S-00-11201 PZFe_S_278 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_278 SUBJECT_SAMPLE_FACTORS EM-AKNR0-S-00-11201 PZFe_S_279 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_279 SUBJECT_SAMPLE_FACTORS EM-GXRG5-S-00-11201 PZFe_S_280 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_280 SUBJECT_SAMPLE_FACTORS EM-YHPT6-S-00-11201 PZFe_S_281 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_281 SUBJECT_SAMPLE_FACTORS EM-PDKC6-S-00-11201 PZFe_S_282 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_282 SUBJECT_SAMPLE_FACTORS EM-LEX89-S-00-11201 PZFe_S_283 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_283 SUBJECT_SAMPLE_FACTORS EM-NF3T0-S-00-11201 PZFe_S_284 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_284 SUBJECT_SAMPLE_FACTORS EM-RKXY7-S-00-11201 PZFe_S_285 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_285 SUBJECT_SAMPLE_FACTORS EM-9XWQ2-S-00-11201 PZFe_S_286 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_286 SUBJECT_SAMPLE_FACTORS EM-YS0M9-S-00-11201 PZFe_S_287 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_287 SUBJECT_SAMPLE_FACTORS EM-MQZ23-S-00-11201 PZFe_S_288 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_288 SUBJECT_SAMPLE_FACTORS EM-LGMV0-S-00-11201 PZFe_S_289 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_289 SUBJECT_SAMPLE_FACTORS EM-M2999-S-00-11201 PZFe_S_290 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_290 SUBJECT_SAMPLE_FACTORS EM-PKN41-S-00-11201 PZFe_S_291 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_291 SUBJECT_SAMPLE_FACTORS EM-6U391-S-00-11201 PZFe_S_292 Sample Type:Study Sample RAW_FILE_NAME=PZFe_S_292 SUBJECT_SAMPLE_FACTORS EM-4Y147-QCSP-01-11201 PZFe_SP_1 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_1 SUBJECT_SAMPLE_FACTORS EM-S2S89-QCSP-02-11201 PZFe_SP_2 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_2 SUBJECT_SAMPLE_FACTORS EM-K5D02-QCSP-03-11201 PZFe_SP_3 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_3 SUBJECT_SAMPLE_FACTORS EM-BKAS9-QCSP-04-11201 PZFe_SP_4 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_4 SUBJECT_SAMPLE_FACTORS EM-SJJM9-QCSP-05-11201 PZFe_SP_5 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_5 SUBJECT_SAMPLE_FACTORS EM-9SAR3-QCSP-06-11201 PZFe_SP_6 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_6 SUBJECT_SAMPLE_FACTORS EM-6S2D1-QCSP-07-11201 PZFe_SP_7 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_7 SUBJECT_SAMPLE_FACTORS EM-MW3E7-QCSP-08-11201 PZFe_SP_8 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_8 SUBJECT_SAMPLE_FACTORS EM-U45N4-QCSP-09-11201 PZFe_SP_9 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_9 SUBJECT_SAMPLE_FACTORS EM-EC9V6-QCSP-10-11201 PZFe_SP_10 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_10 SUBJECT_SAMPLE_FACTORS EM-MSZA5-QCSP-11-11201 PZFe_SP_11 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_11 SUBJECT_SAMPLE_FACTORS EM-PBZX9-QCSP-12-11201 PZFe_SP_12 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_12 SUBJECT_SAMPLE_FACTORS EM-3N7Q2-QCSP-13-11201 PZFe_SP_13 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_13 SUBJECT_SAMPLE_FACTORS EM-NP2E2-QCSP-14-11201 PZFe_SP_14 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_14 SUBJECT_SAMPLE_FACTORS EM-7P177-QCSP-15-11201 PZFe_SP_15 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_15 SUBJECT_SAMPLE_FACTORS EM-9J7E1-QCSP-16-11201 PZFe_SP_16 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_16 SUBJECT_SAMPLE_FACTORS EM-PNEN5-QCSP-17-11201 PZFe_SP_17 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_17 SUBJECT_SAMPLE_FACTORS EM-NECX7-QCSP-18-11201 PZFe_SP_18 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_18 SUBJECT_SAMPLE_FACTORS EM-SSDL7-QCSP-19-11201 PZFe_SP_19 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_19 SUBJECT_SAMPLE_FACTORS EM-2Z5J4-QCSP-20-11201 PZFe_SP_20 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_20 SUBJECT_SAMPLE_FACTORS EM-A6WG1-QCSP-21-11201 PZFe_SP_21 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_21 SUBJECT_SAMPLE_FACTORS EM-PJ3D4-QCSP-22-11201 PZFe_SP_22 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_22 SUBJECT_SAMPLE_FACTORS EM-W5HJ9-QCSP-23-11201 PZFe_SP_23 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_23 SUBJECT_SAMPLE_FACTORS EM-STYH3-QCSP-24-11201 PZFe_SP_24 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_24 SUBJECT_SAMPLE_FACTORS EM-JPDG4-QCSP-25-11201 PZFe_SP_25 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_25 SUBJECT_SAMPLE_FACTORS EM-CMS86-QCSP-26-11201 PZFe_SP_26 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_26 SUBJECT_SAMPLE_FACTORS EM-7LM94-QCSP-27-11201 PZFe_SP_27 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_27 SUBJECT_SAMPLE_FACTORS EM-FAE83-QCSP-28-11201 PZFe_SP_28 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_28 SUBJECT_SAMPLE_FACTORS EM-8R7J4-QCSP-29-11201 PZFe_SP_29 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_29 SUBJECT_SAMPLE_FACTORS EM-PW5A1-QCSP-30-11201 PZFe_SP_30 Sample Type:Study Pool RAW_FILE_NAME=PZFe_SP_30 #COLLECTION CO:COLLECTION_SUMMARY NA CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples (600 µL per tube) were shipped from Kaiser Permanente Mosswood SP:SAMPLEPREP_SUMMARY Research Lab to the NC HHEAR Hub on dry ice. The NC HHEAR Hub thawed and SP:SAMPLEPREP_SUMMARY transferred 50 µL of the study samples to a new set of tubes and used them for SP:SAMPLEPREP_SUMMARY the analysis. An additional 10 µL was taken from the original study sample and SP:SAMPLEPREP_SUMMARY transferred to another tube to make the total study pool for this project, and SP:SAMPLEPREP_SUMMARY then distributed with 50 µL per aliquot, used as Quality control study pools SP:SAMPLEPREP_SUMMARY (QC study pools) throughout the whole analysis. All sample aliquots (50 µL SP:SAMPLEPREP_SUMMARY each) and QC study pools (50 µL each) were stored at -80° C until the day for SP:SAMPLEPREP_SUMMARY sample preparation. HHEAR reference plasma (50 µL each) and NIST serum (909c) SP:SAMPLEPREP_SUMMARY reference material (50 µL each) were provided by the NC HHEAR Hub. The LC-MS SP:SAMPLEPREP_SUMMARY grade water (50 µL) was used as blank. Sample preparation was conducted by SP:SAMPLEPREP_SUMMARY batch, and all samples (except blank) were thawed at 4°C overnight before the SP:SAMPLEPREP_SUMMARY preparation. Samples, including study samples, study pool samples, HHEAR SP:SAMPLEPREP_SUMMARY reference plasma, NIST reference serum, and blanks, were mixed with 400 µL SP:SAMPLEPREP_SUMMARY methanol containing 500 ng/mL tryptophan-d5 as internal standard and vortexed by SP:SAMPLEPREP_SUMMARY a multiple tube vortex mixer for 2 min at 5000 rpm at room temperature. All SP:SAMPLEPREP_SUMMARY samples were centrifuged at 16,000 rcf for 10 min at 4°C. The supernatant (350 SP:SAMPLEPREP_SUMMARY µL) was transferred into a pre-labeled 2.0 mL Lo-bind Eppendorf tube, dried by SP:SAMPLEPREP_SUMMARY a SpeedVac overnight, and stored at -80° C. For immediate analysis, 100 µL of SP:SAMPLEPREP_SUMMARY water-methanol solution (95:5, v/v) was used to reconstitute the dried extracts. SP:SAMPLEPREP_SUMMARY Samples were thoroughly mixed on a multiple tube vortex mixer for 10 min at 5000 SP:SAMPLEPREP_SUMMARY rpm at room temperature and then centrifuged at 4°C for 10 min at 16,000 rcf. SP:SAMPLEPREP_SUMMARY The supernatant was transferred to pre-labeled autosampler vials for data SP:SAMPLEPREP_SUMMARY acquisition by LC-MS. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD Vortex with methanol containing 500ng/ml tryptophan-d5 as internal standard SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Water-Methanol (95:5, v/v) SP:SAMPLE_SPIKING Tryptophan-d5 stock solution at 500 ng/mL #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Reverse phase CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) CH:SOLVENT_A Water with 0.1% Formic Acid CH:SOLVENT_B Methanol with 0.1% Formic Acid CH:FLOW_GRADIENT Time(min) Flow Rate %A %B Curve 1. 0 0.4 99.0 1.0 5 2. 1.00 0.4 99.0 1.0 5 3. CH:FLOW_GRADIENT 16.00 0.4 1.0 99.0 5 4. 19.00 0.4 1.0 99.0 5 5. 19.50 0.4 99.0 1.0 5 6. 22.00 CH:FLOW_GRADIENT 0.4 99.0 1.0 5 CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50 oC CH:COLUMN_PRESSURE 6000-10000 CH:INJECTION_TEMPERATURE 8oC #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Sumner Lab, UNC-CH AN:DETECTOR_TYPE Orbitrap AN:SOFTWARE_VERSION Xcalibur 4.1.31.9 AN:ACQUISITION_DATE 11/12/22-11/18/22 AN:DATA_FORMAT Profile #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Instrument: Thermo Q Exactive HFx Software: Xcalibur 4.1.31.9 for data MS:MS_COMMENTS acquisition; Progenesis QI 2.4 for data preprocessing MS:CAPILLARY_TEMPERATURE 320 °C MS:CAPILLARY_VOLTAGE 3.5 KV MS:COLLISION_ENERGY 20-45, ramp MS:COLLISION_GAS N2 MS:DRY_GAS_FLOW 55 MS:DRY_GAS_TEMP 400°C MS:FRAGMENT_VOLTAGE ES+ MS:FRAGMENTATION_METHOD CID MS:ION_SPRAY_VOLTAGE 3.5kV MS:IONIZATION ES+ MS:MASS_ACCURACY 5 ppm MS:DATAFORMAT Profile MS:DESOLVATION_GAS_FLOW 55 MS:DESOLVATION_TEMPERATURE 400 oC MS:MS_RESULTS_FILE ST002439_AN003976_Results.txt UNITS:m/z Has m/z:Yes Has RT:Yes RT units:Minutes #END