#METABOLOMICS WORKBENCH araskind_20170619_112108 DATATRACK_ID:996 STUDY_ID:ST000699 ANALYSIS_ID:AN001085 PROJECT_ID:PR000496 VERSION 1 CREATED_ON July 1, 2017, 4:55 pm #PROJECT PR:PROJECT_TITLE Comparative Vitreous Analysis PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Human vitreous collected in OR PR:INSTITUTE University of Michigan PR:DEPARTMENT Ophthalmology PR:LABORATORY Gardner PR:LAST_NAME Gardner PR:FIRST_NAME Thomas PR:ADDRESS Ann Arbor, MI PR:EMAIL tomwgard@umich.edu PR:PHONE 734-232-8283 #STUDY ST:STUDY_TITLE Human vitreous amino acid & lipid analysis ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Human vitreous was collected in the OR at time of indicated surgery. No ST:STUDY_SUMMARY treatments were involved. Diagnoses are: epiretinal membranes (ERM); ST:STUDY_SUMMARY proliferative diabetic retinopathy (PDR); retinal detachment (RD) ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 3 #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]Additional sample data SUBJECT_SAMPLE_FACTORS SU0012423 S00018821 Diagnosis:ERM SUBJECT_SAMPLE_FACTORS SU0012423 S00018822 Diagnosis:ERM SUBJECT_SAMPLE_FACTORS SU0012423 S00018823 Diagnosis:ERM SUBJECT_SAMPLE_FACTORS SU0012423 S00018824 Diagnosis:ERM SUBJECT_SAMPLE_FACTORS SU0012423 S00018825 Diagnosis:ERM SUBJECT_SAMPLE_FACTORS SU0012424 S00018826 Diagnosis:PDR SUBJECT_SAMPLE_FACTORS SU0012424 S00018827 Diagnosis:PDR SUBJECT_SAMPLE_FACTORS SU0012424 S00018828 Diagnosis:PDR SUBJECT_SAMPLE_FACTORS SU0012424 S00018829 Diagnosis:PDR SUBJECT_SAMPLE_FACTORS SU0012425 S00018830 Diagnosis:RD SUBJECT_SAMPLE_FACTORS SU0012425 S00018831 Diagnosis:RD SUBJECT_SAMPLE_FACTORS SU0012425 S00018832 Diagnosis:RD SUBJECT_SAMPLE_FACTORS SU0012425 S00018833 Diagnosis:RD SUBJECT_SAMPLE_FACTORS SU0012425 S00018834 Diagnosis:RD #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A004 - Shotgun Lipidomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A004 - Shotgun Lipidomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00018821 S00018822 S00018823 S00018824 S00018825 S00018826 S00018827 S00018828 S00018829 S00018830 S00018831 S00018832 S00018833 S00018834 Factors Diagnosis:ERM Diagnosis:ERM Diagnosis:ERM Diagnosis:ERM Diagnosis:ERM Diagnosis:PDR Diagnosis:PDR Diagnosis:PDR Diagnosis:PDR Diagnosis:RD Diagnosis:RD Diagnosis:RD Diagnosis:RD Diagnosis:RD CL 78:11; [M-2H](2-)@6.24 78383.00338 69979.1217 129749.6087 82671.03426 69979.1217 43357.87397 45837.91687 129749.6087 50871.75967 45837.91687 108026.0351 48731.63321 86557.10792 108026.0351 CL 82:11; [M-2H](2-)@6.91 3587.641328 18024.23696 6275.921053 2133.779874 31612.42282 39336.89921 35419.69336 10441.91254 28885.03491 32888.10622 129749.6087 115925.3691 13172.53113 220684.6781 PC 30:0; [M-Ac-H]-@5.94 43357.87397 35419.69336 141842.1734 2951.391667 28885.03491 24137.24321 27712.26018 18861.45471 78383.00338 65837.76612 35419.69336 38104.64575 93750.76299 34120.14357 PC 32:0; [M-Ac-H]-@6.51 175255.726 135795.891 111975.7021 135795.891 101880.0887 161146.6696 135795.891 101880.0887 161146.6696 175255.726 161146.6696 161146.6696 135795.891 161146.6696 PC 32:0; [M-Ac-H]-@6.59 175255.726 135795.891 111975.7021 135795.891 101880.0887 161146.6696 135795.891 101880.0887 161146.6696 175255.726 161146.6696 161146.6696 135795.891 161146.6696 PC 34:1; [M-Ac-H]-@6.67 308038.4897 308038.4897 308038.4897 308038.4897 423276.3388 308038.4897 423276.3388 308038.4897 358945.1742 423276.3388 308038.4897 308038.4897 308038.4897 308038.4897 PC 34:2; [M-Ac-H]-@6.23 108026.0351 204411.2384 86557.10792 78383.00338 308038.4897 204411.2384 220684.6781 220684.6781 220684.6781 358945.1742 220684.6781 93750.76299 220684.6781 182704.6659 PC 36:0; [M-Ac-H]-@7.69 129749.6087 99803.03169 204411.2384 182704.6659 82671.03426 74125.31874 61083.74361 115925.3691 57758.92897 39336.89921 99803.03169 89947.72531 103957.1456 39336.89921 PC 36:2; [M-Ac-H]-@6.82 115925.3691 182704.6659 69979.1217 48731.63321 204411.2384 220684.6781 204411.2384 204411.2384 204411.2384 308038.4897 182704.6659 182704.6659 204411.2384 141842.1734 PC 36:3; [M-Ac-H]-@6.38 29789.12035 89947.72531 3798.564777 8479.251792 182704.6659 108026.0351 154486.5531 78383.00338 115925.3691 129749.6087 115925.3691 46759.61403 74125.31874 61083.74361 PC 36:4; [M-Ac-H]-@6.13 99803.03169 86557.10792 82671.03426 115925.3691 154486.5531 115925.3691 167806.7861 93750.76299 129749.6087 141842.1734 69979.1217 86557.10792 108026.0351 86557.10792 PC 38:2; [M-Ac-H]-@7.42 7521.603973 74125.31874 1935.050603 6731.777187 26153.95573 26633.1848 12608.31134 34120.14357 26633.1848 42221.20851 18024.23696 35419.69336 19838.61441 17553.54233 PC 38:3; [M-Ac-H]-@7.05 42221.20851 78383.00338 65837.76612 5704.577278 141842.1734 69979.1217 108026.0351 65837.76612 93750.76299 115925.3691 46759.61403 29789.12035 48731.63321 52925.96061 PC 38:4; [M-Ac-H]-@6.79 89947.72531 220684.6781 103957.1456 74125.31874 167806.7861 182704.6659 182704.6659 154486.5531 182704.6659 220684.6781 103957.1456 108026.0351 115925.3691 103957.1456 PC 38:6; [M-Ac-H]-@6.06 50871.75967 62619.95297 45837.91687 28885.03491 62619.95297 41179.29298 89947.72531 57758.92897 62619.95297 78383.00338 48731.63321 52925.96061 89947.72531 89947.72531 PC 40:5; [M-Ac-H]-@6.91 31612.42282 46759.61403 10441.91254 11063.76439 42221.20851 37214.19526 78383.00338 32888.10622 52925.96061 82671.03426 26153.95573 23026.44029 29789.12035 24137.24321 PC 40:6; [M-Ac-H]-@6.71 41179.29298 103957.1456 48731.63321 45837.91687 115925.3691 99803.03169 115925.3691 74125.31874 141842.1734 93750.76299 86557.10792 62619.95297 82671.03426 115925.3691 PE 32:1; [M-H]-@6.22 26633.1848 23026.44029 38104.64575 12608.31134 9070.06518 2951.391667 5704.577278 1020.557273 10441.91254 9459.88348 15345.20513 31612.42282 14972.13333 8763.581185 PE 35:0; [M-H]-@7.54 48731.63321 31612.42282 74125.31874 37214.19526 14529.05489 27712.26018 14972.13333 52925.96061 48731.63321 14972.13333 15965.8809 43357.87397 62619.95297 14529.05489 PE 36:0; [M-H]-@7.82 154486.5531 167806.7861 154486.5531 154486.5531 61083.74361 93750.76299 48731.63321 108026.0351 108026.0351 48731.63321 82671.03426 220684.6781 78383.00338 41179.29298 PE 36:1; [M-H]-@7.40 34120.14357 41179.29298 16668.28271 23026.44029 35419.69336 78383.00338 23026.44029 4100.295543 2951.391667 20822.20346 8479.251792 15345.20513 9070.06518 78383.00338 PE 37:4; [M-H]-@6.68 65837.76612 45837.91687 89947.72531 108026.0351 1935.050603 50871.75967 15965.8809 48731.63321 25006.5657 23026.44029 31612.42282 41179.29298 52925.96061 26153.95573 PE 38:6; [M-H]-@6.18 220684.6781 108026.0351 220684.6781 204411.2384 93750.76299 141842.1734 86557.10792 182704.6659 99803.03169 61083.74361 204411.2384 129749.6087 154486.5531 129749.6087 PE 40:6; [M-H]-@6.90 2616.232731 5339.091273 17553.54233 27712.26018 34120.14357 28885.03491 31612.42282 28885.03491 46759.61403 37214.19526 141842.1734 204411.2384 38104.64575 358945.1742 PG 36:0; [M-H]-@6.97 204411.2384 154486.5531 167806.7861 220684.6781 86557.10792 129749.6087 93750.76299 167806.7861 103957.1456 62619.95297 65837.76612 103957.1456 182704.6659 42221.20851 PI 38:4; [M-H]-@5.99 61083.74361 48731.63321 43357.87397 93750.76299 78383.00338 82671.03426 62619.95297 62619.95297 69979.1217 52925.96061 42221.20851 42221.20851 57758.92897 69979.1217 plasmenyl-PE 36:4; [M-H]-@6.67 26153.95573 65837.76612 1020.557273 18024.23696 37214.19526 45837.91687 82671.03426 43357.87397 41179.29298 89947.72531 52925.96061 26633.1848 13696.57669 37214.19526 plasmenyl-PE 38:3; [M-H]-@7.41 6731.777187 38104.64575 27712.26018 9961.314973 30512.41037 30512.41037 52925.96061 1680.233103 35419.69336 35419.69336 37214.19526 32888.10622 50871.75967 32888.10622 plasmenyl-PE 38:5; [M-H]-@6.70 62619.95297 52925.96061 5704.577278 30512.41037 89947.72531 86557.10792 103957.1456 89947.72531 61083.74361 99803.03169 78383.00338 74125.31874 65837.76612 93750.76299 plasmenyl-PE 38:6; [M-H]-@6.57 15345.20513 43357.87397 22010.03015 103957.1456 74125.31874 57758.92897 38104.64575 35419.69336 38104.64575 69979.1217 61083.74361 69979.1217 32888.10622 99803.03169 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type CL 78:11; [M-2H](2-)@6.24 6.24 CL 78:11 LipidBLAST CL 82:11; [M-2H](2-)@6.91 6.91 CL 82:11 LipidBLAST PC 30:0; [M-Ac-H]-@5.94 5.94 PC(30:0) LipidMaps Bulk ID PC 32:0; [M-Ac-H]-@6.51 6.59 PC(32:0) LipidMaps Bulk ID PC 32:0; [M-Ac-H]-@6.59 6.59 PC(32:0) LipidMaps Bulk ID PC 34:1; [M-Ac-H]-@6.67 6.67 PC(34:1) LipidMaps Bulk ID PC 34:2; [M-Ac-H]-@6.23 6.23 PC(34:2) LipidMaps Bulk ID PC 36:0; [M-Ac-H]-@7.69 7.69 PC(36:0) LipidMaps Bulk ID PC 36:2; [M-Ac-H]-@6.82 6.82 PC(36:2) LipidMaps Bulk ID PC 36:3; [M-Ac-H]-@6.38 6.38 PC(36:3) LipidMaps Bulk ID PC 36:4; [M-Ac-H]-@6.13 6.13 PC(36:4) LipidMaps Bulk ID PC 38:2; [M-Ac-H]-@7.42 7.42 PC(38:2) LipidMaps Bulk ID PC 38:3; [M-Ac-H]-@7.05 7.05 PC(38:3) LipidMaps Bulk ID PC 38:4; [M-Ac-H]-@6.79 6.79 PC(38:4) LipidMaps Bulk ID PC 38:6; [M-Ac-H]-@6.06 6.06 PC(38:6) LipidMaps Bulk ID PC 40:5; [M-Ac-H]-@6.91 6.91 PC(40:5) LipidMaps Bulk ID PC 40:6; [M-Ac-H]-@6.71 6.71 PC(40:6) LipidMaps Bulk ID PE 32:1; [M-H]-@6.22 6.22 PE(32:1) LipidMaps Bulk ID PE 35:0; [M-H]-@7.54 7.54 PE(35:0) LipidMaps Bulk ID PE 36:0; [M-H]-@7.82 7.82 PE(36:0) LipidMaps Bulk ID PE 36:1; [M-H]-@7.40 7.4 PE(36:1) LipidMaps Bulk ID PE 37:4; [M-H]-@6.68 6.68 PE(37:4) LipidMaps Bulk ID PE 38:6; [M-H]-@6.18 6.18 PE(38:6) LipidMaps Bulk ID PE 40:6; [M-H]-@6.90 6.9 PE(40:6) LipidMaps Bulk ID PG 36:0; [M-H]-@6.97 6.97 PG(36:0) LipidMaps Bulk ID PI 38:4; [M-H]-@5.99 5.99 PI(38:4) LipidMaps Bulk ID plasmenyl-PE 36:4; [M-H]-@6.67 6.67 PE(P-36:4) LipidMaps Bulk ID plasmenyl-PE 38:3; [M-H]-@7.41 7.41 PE(P-38:3) LipidMaps Bulk ID plasmenyl-PE 38:5; [M-H]-@6.70 6.7 PE(P-38:5) LipidMaps Bulk ID plasmenyl-PE 38:6; [M-H]-@6.57 6.57 PE(P-38:6) LipidMaps Bulk ID METABOLITES_END #END