#METABOLOMICS WORKBENCH nooraly_20180215_092421 DATATRACK_ID:1316 STUDY_ID:ST000933 ANALYSIS_ID:AN001530 PROJECT_ID:PR000645 VERSION 1 CREATED_ON March 5, 2018, 1:52 pm #PROJECT PR:PROJECT_TITLE "Evaluating lipid mediator structural complexity using ion mobility spectrometry PR:PROJECT_TITLE combined with mass spectrometry" PR:PROJECT_TYPE Structural analysis of lipid mediators using ion mobility PR:PROJECT_SUMMARY Standards of lipid mediators were analyzed with Agilent 6560 Ion mobility QTOF PR:PROJECT_SUMMARY MS platform to find Collision Cross Section values. All measurements were PR:PROJECT_SUMMARY performed in triplicate in both positive and negative polarities with nitrogen PR:PROJECT_SUMMARY gas and at seven different electric fields, so that values could be directly PR:PROJECT_SUMMARY measured and random standard deviations (RSD) assessed for each molecule. PR:INSTITUTE Pacific Northwest National Laboratory PR:DEPARTMENT Integrative Omics PR:LABORATORY Pacific Northwest National Laboratory PR:LAST_NAME Baker PR:FIRST_NAME Erin PR:ADDRESS Pacific Northwest National Laboratory 902 Battelle Boulevard Richland, WA PR:EMAIL erin.baker@pnnl.gov PR:PHONE 509-371-6219 #STUDY ST:STUDY_TITLE Evaluating lipid mediator structural complexity using ion mobility spectrometry ST:STUDY_TITLE combined with mass spectrometry ST:STUDY_TYPE IMS-MS ST:STUDY_SUMMARY Lipid structural analysis ST:INSTITUTE Pacific Northwest National Laboratory ST:DEPARTMENT Integrative Omics ST:LAST_NAME Baker ST:FIRST_NAME Erin ST:ADDRESS Pacific Northwest National Laboratory 902 Battelle Boulevard Richland, WA ST:EMAIL erin.baker@pnnl.gov ST:PHONE 5093716219 ST:STUDY_COMMENTS 300 samples. Number of groups: Not available #SUBJECT SU:SUBJECT_TYPE Synthetic SU:SUBJECT_SPECIES None SU:TAXONOMY_ID N/A #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 13-OxoODE Sample Type:Standard Sample_id (CAS)=54739-30-9 SUBJECT_SAMPLE_FACTORS - 9-OxoODE Sample Type:Standard Sample_id (CAS)=54232-59-6 SUBJECT_SAMPLE_FACTORS - 13-HODE Sample Type:Standard Sample_id (CAS)=73804-64-5 SUBJECT_SAMPLE_FACTORS - 9-HODE Sample Type:Standard Sample_id (CAS)=98524-19-7 SUBJECT_SAMPLE_FACTORS - Arachidonic Acid (C20:4) Sample Type:Standard Sample_id (CAS)=Metabolite_Mix_1 SUBJECT_SAMPLE_FACTORS - ω-3 Arachidonic Acid Sample Type:Standard Sample_id (CAS)=24880-40-8 SUBJECT_SAMPLE_FACTORS - 5S-HETE Sample Type:Standard Sample_id (CAS)=70608-72-9 SUBJECT_SAMPLE_FACTORS - 8S-HETE Sample Type:Standard Sample_id (CAS)=LM2, 98462-03-4 SUBJECT_SAMPLE_FACTORS - 12R-HETE Sample Type:Standard Sample_id (CAS)=LM5, 12RHETE SUBJECT_SAMPLE_FACTORS - 12S-HETE Sample Type:Standard Sample_id (CAS)=54397-83-0 SUBJECT_SAMPLE_FACTORS - 8(9)-EET Sample Type:Standard Sample_id (CAS)=LM3 SUBJECT_SAMPLE_FACTORS - 11(12)-EET Sample Type:Standard Sample_id (CAS)=LM1 SUBJECT_SAMPLE_FACTORS - 14(15)-EET Sample Type:Standard Sample_id (CAS)=LM4 SUBJECT_SAMPLE_FACTORS - Leukotriene B4 Sample Type:Standard Sample_id (CAS)=71160-24-2 SUBJECT_SAMPLE_FACTORS - 14(S)-HDHA Sample Type:Standard Sample_id (CAS)=LM1 SUBJECT_SAMPLE_FACTORS - 17(S)-HDHA Sample Type:Standard Sample_id (CAS)=92693-03-3 SUBJECT_SAMPLE_FACTORS - Carbocyclic Thromboxane A2 Sample Type:Standard Sample_id (CAS)=LM2 SUBJECT_SAMPLE_FACTORS - Lipoxin A4 Sample Type:Standard Sample_id (CAS)=89663-86-5 SUBJECT_SAMPLE_FACTORS - Prostaglandin E2 Sample Type:Standard Sample_id (CAS)=363-24-6 SUBJECT_SAMPLE_FACTORS - Prostaglandin H2 Sample Type:Standard Sample_id (CAS)=42935-17-1 SUBJECT_SAMPLE_FACTORS - Prostaglandin D2 Sample Type:Standard Sample_id (CAS)=41598-07-6 SUBJECT_SAMPLE_FACTORS - Prostaglandin I2 Sample Type:Standard Sample_id (CAS)=61849-14-7, PGI2 SUBJECT_SAMPLE_FACTORS - 11β-Prostaglandin F2α Sample Type:Standard Sample_id (CAS)=LM1 SUBJECT_SAMPLE_FACTORS - 15(R)-Prostaglandin F2α Sample Type:Standard Sample_id (CAS)=LM2, 15RPGF2a SUBJECT_SAMPLE_FACTORS - Prostaglandin F2α Sample Type:Standard Sample_id (CAS)=LM3 (Neg), PGF2a SUBJECT_SAMPLE_FACTORS - 5-iPF2α-VI Sample Type:Standard Sample_id (CAS)=LM4 SUBJECT_SAMPLE_FACTORS - 8-iso-15R-Prostaglandin F2α Sample Type:Standard Sample_id (CAS)=LM5 SUBJECT_SAMPLE_FACTORS - 8-iso-Prostaglandin F2α Sample Type:Standard Sample_id (CAS)=27415-26-5 SUBJECT_SAMPLE_FACTORS - 7R Maresin-1 Sample Type:Standard Sample_id (CAS)=1268720-28-0 SUBJECT_SAMPLE_FACTORS - 7S Maresin-1 Sample Type:Standard Sample_id (CAS)=1268720-66-6 SUBJECT_SAMPLE_FACTORS - Prostaglandin G2 Sample Type:Standard Sample_id (CAS)=51982-36-6 SUBJECT_SAMPLE_FACTORS - Thromboxane B3 Sample Type:Standard Sample_id (CAS)=71953-80-5 SUBJECT_SAMPLE_FACTORS - 6-keto Prostaglandin F1α Sample Type:Standard Sample_id (CAS)=58962-34-8 SUBJECT_SAMPLE_FACTORS - Thromboxane B2 Sample Type:Standard Sample_id (CAS)=54397-85-2 SUBJECT_SAMPLE_FACTORS - Resolvin D2 Sample Type:Standard Sample_id (CAS)=810668-37-2 SUBJECT_SAMPLE_FACTORS - Resolvin D1 Sample Type:Standard Sample_id (CAS)=872993-05-0 SUBJECT_SAMPLE_FACTORS - Leukotriene E4 Sample Type:Standard Sample_id (CAS)=75715-89-8, LTE4 SUBJECT_SAMPLE_FACTORS - Leukotriene D4 Sample Type:Standard Sample_id (CAS)=73836-78-9 SUBJECT_SAMPLE_FACTORS - Leukotriene C4 Sample Type:Standard Sample_id (CAS)=72025-60-6 SUBJECT_SAMPLE_FACTORS - Lyso PC 13:0 Sample Type:Standard Sample_id (CAS)=20559-17-5 SUBJECT_SAMPLE_FACTORS - Lyso PC 14:0 Sample Type:Standard Sample_id (CAS)=LPC140 SUBJECT_SAMPLE_FACTORS - Lyso PC(P-18:0) Sample Type:Standard Sample_id (CAS)=LPC180 SUBJECT_SAMPLE_FACTORS - Lyso PC 18:1 Sample Type:Standard Sample_id (CAS)=19420-56-5 SUBJECT_SAMPLE_FACTORS - PC(16:0e/2:0) Sample Type:Standard Sample_id (CAS)=PC-16-0e-2-0 SUBJECT_SAMPLE_FACTORS - 18:0 Lyso PC Sample Type:Standard Sample_id (CAS)=19420-57-6, LysoPC SUBJECT_SAMPLE_FACTORS - 16:0-02:0 PC Sample Type:Standard Sample_id (CAS)=PC-16-0-2-0 SUBJECT_SAMPLE_FACTORS - Lyso PC 19:0 Sample Type:Standard Sample_id (CAS)=LPC190 SUBJECT_SAMPLE_FACTORS - C17-02:0 PC Sample Type:Standard Sample_id (CAS)=C17_PAF SUBJECT_SAMPLE_FACTORS - C18-02:0 PC Sample Type:Standard Sample_id (CAS)=C18_PAF SUBJECT_SAMPLE_FACTORS - Lyso PC 24:0 Sample Type:Standard Sample_id (CAS)=LPC240 #COLLECTION CO:COLLECTION_SUMMARY None CO:SAMPLE_TYPE Synthetic Mixture #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 1 mg of each standard was weighed out in a glass vial and SP:SAMPLEPREP_SUMMARY dissolved in 1 mL of solvent. This highly concentrated solution was then diluted SP:SAMPLEPREP_SUMMARY with solvent to a 500 µM stock solution. A final solution concentration of 1 SP:SAMPLEPREP_SUMMARY 0µM was prepared by diluting the 500 µM solution with 80:20 methanol:water and SP:SAMPLEPREP_SUMMARY 0.1% formic acid #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Direct inject with ESI (No Chromatography) CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME None CH:COLUMN_NAME none #ANALYSIS AN:ANALYSIS_TYPE MS AN:SOFTWARE_VERSION IM-MS Browser B.08.00 #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6560 Ion Mobility MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #END