GNPSapplication/xmlftp://massive-ftp.ucsd.edu/v08/MSV000095067/primaryOK200MetabolomicsJason Crawford6550 iFunnel Q-TOF LC/MSEscherichia Coli (ncbitaxon:562)Homo Sapiens (ncbitaxon:9606)https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=6e63e85a303b47bda997ed8ebbbca6b6jason.crawford@yale.eduYale UniversityGNPS3MS:1002864 - No post-translational-modifications are included in the identified peptides of this datasetfalseGNPS Human AKR1C3 Binds Agonists of GPR84 and Participates in an Expanded Polyamine Pathway (Pyrone Family Networking Analysis)Files used for networking analysis of in vitro pulldown metabolomics with AKR1C3 recombinantly expressed and purified from E. coli BL21 (DE3). Alpha-Pyrone family was identified as pulldown products and networking analysis was performed with a representative tandem MS file (1 files from triplicates was chosen randomly). Corresponding conditions of 2 uploaded files: C3onlyoldmsms: Tandem MS file containing alpha pyrone family members (m/z 127.0395, 237.1488, 239.1641, 265.1797, 267.1953, 293.2109 correspond to alpha-pyrones of varying fatty acid chain lengths and saturations) pull downed from enzyme (AKR1C3) only condition with NADPH co-factor added in PBS buffer and quenched with acetonitrile (30% final volume); 211-natural-tandem: Tandem MS file of pyrone-211 metabolite pull downed from enzyme (AKR1C3) only condition with NADPH co-factor added in PBS buffer and quenched with acetonitrile (30% final volume);. Reversed-phase chromatography was performed with a Kinetex (Cat. # 00G-4601-E0) 5 um C18 100 A column (250 by 4.6 mm), using a water:acetonitrile gradient containing 0.1% formic acid at 0.7 mL/min flow rate: 0-30 min, 10% to 100% acetonitrile. Positive mode (qTOF)Tue Jun 18 09:40:00 BST 2024MSV000095067