#METABOLOMICS WORKBENCH nooraly_20180301_103506 DATATRACK_ID:1322 STUDY_ID:ST000938 ANALYSIS_ID:AN001538 PROJECT_ID:PR000647 VERSION 1 CREATED_ON March 6, 2018, 2:43 pm #PROJECT PR:PROJECT_TITLE "Utilizing Ion Mobility Spectrometry and Mass Spectrometry for the Analysis of PR:PROJECT_TITLE Polycyclic Aromatic Hydrocarbons, Polychlorinated Biphenyls, Polybrominated PR:PROJECT_TITLE Diphenyl Ethers and Their Metabolites mass spectrometry" PR:PROJECT_TYPE Structural analysis of xenobiotics using ion mobility PR:PROJECT_SUMMARY Standards of xenobiotics were analyzed with Agilent 6560 Ion mobility QTOF MS PR:PROJECT_SUMMARY platform to find Collision Cross Section values. All measurements were performed PR:PROJECT_SUMMARY in triplicate in both positive and negative polarities with nitrogen gas and at PR:PROJECT_SUMMARY seven different electric fields, so that values could be directly measured and PR:PROJECT_SUMMARY 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 5093716219 #STUDY ST:STUDY_TITLE "Utilizing Ion Mobility Spectrometry and Mass Spectrometry for the Analysis of ST:STUDY_TITLE Polycyclic Aromatic Hydrocarbons, Polychlorinated Biphenyls, Polybrominated ST:STUDY_TITLE Diphenyl Ethers and Their Metabolites mass spectrometry" ST:STUDY_TYPE Structural analysis of xenobiotics using ion mobility ST:STUDY_SUMMARY Standards of xenobiotics were analyzed with Agilent 6560 Ion mobility QTOF MS ST:STUDY_SUMMARY platform to find Collision Cross Section values. All measurements were performed ST:STUDY_SUMMARY in triplicate in both positive and negative polarities with nitrogen gas and at ST:STUDY_SUMMARY seven different electric fields, so that values could be directly measured and ST:STUDY_SUMMARY random standard deviations (RSD) assessed for each molecule. ST:INSTITUTE Pacific Northwest National Laboratory ST:DEPARTMENT Integrative Omics ST:LABORATORY Pacific Northwest National Laboratory 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 #SUBJECT SU:SUBJECT_TYPE Synthetic SU:SUBJECT_SPECIES None #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Naphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix1_7V_pos SUBJECT_SAMPLE_FACTORS - 1-methylnaphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix1_7V_pos SUBJECT_SAMPLE_FACTORS - 2-methylnaphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix3_7V_pos SUBJECT_SAMPLE_FACTORS - Acenaphthylene Sample Type:Standard Sample_id=APCI_PAH_Mix3_7V_pos SUBJECT_SAMPLE_FACTORS - Acenaphthene Sample Type:Standard Sample_id=PAH_Mix_APPI_pos SUBJECT_SAMPLE_FACTORS - 1, 2-Dimethylnaphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix1_7V_pos SUBJECT_SAMPLE_FACTORS - 1,6-Dimethylnaphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix3_7V_pos SUBJECT_SAMPLE_FACTORS - 2, 7-Dimethylnaphthalene Sample Type:Standard Sample_id=APCI_PAH_Mix5_7V_pos SUBJECT_SAMPLE_FACTORS - Fluorene Sample Type:Standard Sample_id=PAH_Mix_APPI_pos SUBJECT_SAMPLE_FACTORS - Anthracene Sample Type:Standard Sample_id=PAH_Mix_APPI_pos-1 SUBJECT_SAMPLE_FACTORS - Perinaphthenon Sample Type:Standard Sample_id=APCI_PAH_Mix4_7V_pos SUBJECT_SAMPLE_FACTORS - Acenaphthenequinone Sample Type:Standard Sample_id=APCI_PAH_Mix5_7V_pos SUBJECT_SAMPLE_FACTORS - 2-Methylanthracene Sample Type:Standard Sample_id=APCI_PAH_Mix1_7V_pos SUBJECT_SAMPLE_FACTORS - 9-Methylanthracene Sample Type:Standard Sample_id=APCI_PAH_Mix3_7V_pos SUBJECT_SAMPLE_FACTORS - Pyrene Sample Type:Standard Sample_id=APCI_PAH_Mix1_7V_pos SUBJECT_SAMPLE_FACTORS - Fluoranthene Sample Type:Standard Sample_id=APCI_PAH_Mix3_7V_pos, PAH_Mix_APPI, Fluoranthene_APPI SUBJECT_SAMPLE_FACTORS - 2, 3-Dimethylanthracene Sample Type:Standard Sample_id=APCI_PAH_Mix2_7V_pos SUBJECT_SAMPLE_FACTORS - 3,6-Dimethylphenanthrene Sample Type:Standard Sample_id=APCI_PAH_Mix4_7V_pos SUBJECT_SAMPLE_FACTORS - Anthraquinone Sample Type:Standard Sample_id=APCI_PAH_Mix5_7V_pos SUBJECT_SAMPLE_FACTORS - Triphenylene Sample Type:Standard Sample_id=APCI_PAH_Mix6_7V_pos SUBJECT_SAMPLE_FACTORS - Benzanthrone Sample Type:Standard Sample_id=APCI_PAH_Mix6_7V_pos SUBJECT_SAMPLE_FACTORS - Pyrene-4,5 dione Sample Type:Standard Sample_id=APCI_PAH_Mix2_7V_pos SUBJECT_SAMPLE_FACTORS - Benz(j)aceanthrylene Sample Type:Standard Sample_id=APCI_PAH_Mix2_7V_pos SUBJECT_SAMPLE_FACTORS - Benzo(b)fluoranthene Sample Type:Standard Sample_id=APCI_PAH_Mix4_7V_pos SUBJECT_SAMPLE_FACTORS - Benzo(k)fluoranthene Sample Type:Standard Sample_id=APCI_PAH_Mix6_7V_pos SUBJECT_SAMPLE_FACTORS - Benzo(a)Pyrene Sample Type:Standard Sample_id=BAP_APPIpos, APCI_PAH_Mix5_7V_pos SUBJECT_SAMPLE_FACTORS - 5, 12-naphthacene quinone Sample Type:Standard Sample_id=APCI_PAH_Mix5_7V_pos SUBJECT_SAMPLE_FACTORS - Benzo(g,h,i)perylene Sample Type:Standard Sample_id=APCI_PAH_Mix4_7V_pos SUBJECT_SAMPLE_FACTORS - Indeno(1,2,3-cd)pyrene Sample Type:Standard Sample_id=APCI_PAH_Mix6_7V_pos SUBJECT_SAMPLE_FACTORS - Coronene Sample Type:Standard Sample_id=APCI_PAH_Mix2_7V_pos SUBJECT_SAMPLE_FACTORS - Dibenzo(a,h)pyrene Sample Type:Standard Sample_id=APCI_PAH_Mix6_7V_pos SUBJECT_SAMPLE_FACTORS - Dibenzochrysene Sample Type:Standard Sample_id=APCI_PAH_Mix4_7V_pos SUBJECT_SAMPLE_FACTORS - 1, 5 dihydroxynaphthalene Sample Type:Standard Sample_id=1DH_APCI_CCS_neg, 1DH_APPI_CCS_neg SUBJECT_SAMPLE_FACTORS - 2, 3-dihydroxynaphthalene Sample Type:Standard Sample_id=23A_APPI_CCS_neg, APCI_PAHMix3_7V_neg SUBJECT_SAMPLE_FACTORS - 2, 6- dihydroxynaphthalene Sample Type:Standard Sample_id=26T_Acetone_ESI_CCS_neg SUBJECT_SAMPLE_FACTORS - 12-Hydroxybenzo(a)pyrene Sample Type:Standard Sample_id=APCI_PAHMix1_7V_neg, 1AE_APPI_CCS_neg SUBJECT_SAMPLE_FACTORS - 7-hydroxybenzo(a)pyrene Sample Type:Standard Sample_id=APCI_PAHMix4_7V_neg, 7AR_APPI_CCS_neg SUBJECT_SAMPLE_FACTORS - 6-Hydroxychrysene Sample Type:Standard Sample_id=6-OH-Chrysene_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 1-Hydroxypyrene Sample Type:Standard Sample_id=1-OH-Pyrene_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 2,4,4'-Trichlorobiphenyl Sample Type:Standard Sample_id=PCB-28_APPIuL_neg, APCI_PCBMix2_18_52_7V_neg SUBJECT_SAMPLE_FACTORS - 2,4,5-Trichlorobiphenyl Sample Type:Standard Sample_id=PCB-29_APPIneg SUBJECT_SAMPLE_FACTORS - 2,4,6-Trichlorobiphenyl Sample Type:Standard Sample_id=PCB-30_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',5,5'-Tetrachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix2_7V_neg SUBJECT_SAMPLE_FACTORS - 2,3',4',5-Tetrachlorobiphenyl Sample Type:Standard Sample_id=PCB-70_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 3,3′,4,4′-Tetrachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix5_7V_neg SUBJECT_SAMPLE_FACTORS - 3,4,4',5-Tetrachlorobiphenyl Sample Type:Standard Sample_id=PCB-81_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2′,4,5,5′-Pentachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix2_7V_neg SUBJECT_SAMPLE_FACTORS - 2,2',4,5',6-Pentachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix3_7V_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4,4'-Pentachlorobiphenyl Sample Type:Standard Sample_id=PCB-105_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3,4,4',5-Pentachlorobiphenyl Sample Type:Standard Sample_id=PCB-114_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 3,3',4,4',5-Pentachlorobiphenyl Sample Type:Standard Sample_id=PCB-126_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2′,3,4,4′,5′-Hexachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix2_7V_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4,4',5-Hexachlorobiphenyl Sample Type:Standard Sample_id=PCB-156_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3',4,4',5,5'-Hexachlorobiphenyl Sample Type:Standard Sample_id=PCB-167_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 3,3',4,4',5,5'-Hexachlorobiphenyl Sample Type:Standard Sample_id=PCB-169_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4,4',5,5'-Heptachlorobiphenyl Sample Type:Standard Sample_id=PCB-189_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4,4',5,6-Heptachlorobiphenyl Sample Type:Standard Sample_id=PCB-190_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4',5,5',6-Heptachlorobiphenyl Sample Type:Standard Sample_id=PCB-193_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4',5,5'-Octachlorobiphenyl Sample Type:Standard Sample_id=PCB-194_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4',5,6-Octachlorobiphenyl Sample Type:Standard Sample_id=PCB-195_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',5,5',6,6'-Octachlorobiphenyl Sample Type:Standard Sample_id=PCB-202_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl Sample Type:Standard Sample_id=PCB-206_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl Sample Type:Standard Sample_id=PCB-207_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl Sample Type:Standard Sample_id=PCB-208_APPIuL_neg SUBJECT_SAMPLE_FACTORS - Decachlorobiphenyl Sample Type:Standard Sample_id=APCI_PAHMix4_7V_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2-chlorobiphenyl Sample Type:Standard Sample_id=OHPCB-1002_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-3-chlorobiphenyl Sample Type:Standard Sample_id=HPCB-1003_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 2-Hydroxy-5-chlorobiphenyl Sample Type:Standard Sample_id=HPCB-1001_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-4'-chlorobiphenyl Sample Type:Standard Sample_id=HPCB-1004_APPIneg SUBJECT_SAMPLE_FACTORS - 2-Hydroxy-2',5'-dichlorobiphenyl Sample Type:Standard Sample_id=HPCB-2001_APPIneg SUBJECT_SAMPLE_FACTORS - 3-Hydroxy-2',5'-dichlorobiphenyl Sample Type:Standard Sample_id=HPCB-2002_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',5'-dichlorobiphenyl Sample Type:Standard Sample_id=HPCB-2003_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-3,5-dichlorobiphenyl Sample Type:Standard Sample_id=HPCB-2004_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2,2',5'-trichlorobiphenyl Sample Type:Standard Sample_id=HPCB3004_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',4',6'-trichlorobiphenyl Sample Type:Standard Sample_id=HPCB-3006_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl Sample Type:Standard Sample_id=HPCB4006_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl Sample Type:Standard Sample_id=HPCB-4007_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl Sample Type:Standard Sample_id=HPCB-4010_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl Sample Type:Standard Sample_id=HPCB5001_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl Sample Type:Standard Sample_id=HPCB-5005_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenyl Sample Type:Standard Sample_id=HPCB6001_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2',3,3',5,5',6'-hexachlorobiphenyl Sample Type:Standard Sample_id=HPCB-6002_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 5-Hydroxy-2,2',3,4,4',5'-hexachlorobiphenyl Sample Type:Standard Sample_id=HPCB-6003_APPIneg SUBJECT_SAMPLE_FACTORS - 4'-Hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl Sample Type:Standard Sample_id=HPCB7001_APCI_CCS_neg SUBJECT_SAMPLE_FACTORS - 3'-Hydroxy-2,2',3,4,4',5,6'-heptachlorobiphenyl Sample Type:Standard Sample_id=HPCB-7002_APPIneg SUBJECT_SAMPLE_FACTORS - 2,2',4-Tribromodiphenyl ether Sample Type:Standard Sample_id=BDE-17_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',4,4'-Tetrabromodiphenyl ether Sample Type:Standard Sample_id=BDE-47_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3',4,4'-Tetrabromodiphenyl ether Sample Type:Standard Sample_id=BDE-66_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 3,3',4,4'-Tetrabromodiphenyl ether Sample Type:Standard Sample_id=PBDE-77_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,4,4'-Pentabromodiphenyl ether Sample Type:Standard Sample_id=PBDE-85_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',4,4’,6-Pentabromodiphenyl ether Sample Type:Standard Sample_id=PBDE-100_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,3,4,5,6-Pentabromodiphenyl ether Sample Type:Standard Sample_id=BDE-116_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4'-Hexabromodiphenyl ether Sample Type:Standard Sample_id=PBDE-128_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,4,4',5'-Hexabromodiphenyl ether Sample Type:Standard Sample_id=BDE-138_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',4,4’,5,5'-Hexabromodiphenyl ether Sample Type:Standard Sample_id=APCI_PAHMix5_7V_neg SUBJECT_SAMPLE_FACTORS - 2,2',4,4',5,6’-Hexabromodiphenyl ether Sample Type:Standard Sample_id=PBDE-154_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,4,4’,5',6-Heptabromodiphenyl ether Sample Type:Standard Sample_id=APCI_PAHMix5_7V_neg SUBJECT_SAMPLE_FACTORS - 2,3,3',4,4',5,6-Heptabromodiphenyl ether Sample Type:Standard Sample_id=BDE-190_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,4,4',5,5'6-Octabromodiphenyl ether Sample Type:Standard Sample_id=BDE-203_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether Sample Type:Standard Sample_id=BDE-206_APPIuL_neg SUBJECT_SAMPLE_FACTORS - Decabromodiphenyl ether Sample Type:Standard Sample_id=BDE-209_APPIuL_neg SUBJECT_SAMPLE_FACTORS - 2'-Hydroxy-4-monobromodiphenyl ether Sample Type:Standard Sample_id=HBDE-1001_APPIneg SUBJECT_SAMPLE_FACTORS - 3'-Hydroxy-2,4-dibromodiphenyl ether Sample Type:Standard Sample_id=HBDE-2001_APPIneg SUBJECT_SAMPLE_FACTORS - 4'-Hydroxy-2,2',4-tribromodiphenyl ether Sample Type:Standard Sample_id=4p-OHBDE-017_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 2'-Hydroxy-2,4,4'-tribromodiphenyl ether Sample Type:Standard Sample_id=HBDE-3003_APPIneg SUBJECT_SAMPLE_FACTORS - 4-Hydroxy-2,2',3,4'-tetrabromodiphenyl ether Sample Type:Standard Sample_id=4-OHBDE-042_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 3-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether Sample Type:Standard Sample_id=3-OHBDE-047_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 5-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether Sample Type:Standard Sample_id=5-OHBDE-047_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 6-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether Sample Type:Standard Sample_id=HBDE-4005_APPIneg SUBJECT_SAMPLE_FACTORS - 2'-Hydroxy-2,3',4,5'-tetrabromodiphenyl ether Sample Type:Standard Sample_id=2p-OHBDE-068_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 6-Hydroxy-2,2',3,4,4'-pentabromodiphenyl ether Sample Type:Standard Sample_id=6-OHBDE-085_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 5'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether Sample Type:Standard Sample_id=HBDE-5007_APPIneg SUBJECT_SAMPLE_FACTORS - 6'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether Sample Type:Standard Sample_id=6p-OHBDE-099_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 3-Hydroxy-2,2',4,4',6-pentabromodiphenyl ether Sample Type:Standard Sample_id=3-OHBDE-100_APPIuL_Neg SUBJECT_SAMPLE_FACTORS - 4'-Hydroxy-2,2',4,5,5'-pentabromodiphenyl ether Sample Type:Standard Sample_id=3-OHBDE-0101_APPIuL_Neg #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 5 SP:SAMPLEPREP_SUMMARY µM was prepared by diluting the 500 µM solution with 90:10 methanol:toluene. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Direct inject w/ APPI, APCI ie 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 APCI MS:ION_MODE POSITIVE #END