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parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_12_pellet-pH7p5-aerobic-MT123_F__045.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_2_pellet-pH5p5-aerobic-MT123_B__033.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_25_ExCtrl-NA-NA-NA_A__053.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_13_pellet-pH5p5-anaerobic-MT123_A__083.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_6_pellet-pH5p5-aerobic-MT123_F__095.mzML - parameter: input_raw_spectra target: 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parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_20_pellet-pH7p5-anaerobic-MT123_B__020.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_9_pellet-pH7p5-aerobic-MT123_C__087.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_23_pellet-pH7p5-anaerobic-MT123_E__048.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR10__025.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_15_pellet-pH5p5-anaerobic-MT123_C__090.mzML - parameter: input_raw_spectra target: 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input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_5_pellet-pH5p5-aerobic-MT123_E__077.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR07__016.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_7_pellet-pH7p5-aerobic-MT123_A__036.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR06__013.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR03__003.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_23_pellet-pH7p5-anaerobic-MT123_E__047.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_16_pellet-pH5p5-anaerobic-MT123_D__060.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_13_pellet-pH5p5-anaerobic-MT123_A__084.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_27_ExCtrl-NA-NA-NA_C__039.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_24_pellet-pH7p5-anaerobic-MT123_F__093.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR28__079.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_21_pellet-pH7p5-anaerobic-MT123_C__050.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_QC-SDM89-SOPv4_IR05__041.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_3_pellet-pH5p5-aerobic-MT123_C__023.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_19_pellet-pH7p5-anaerobic-MT123_A__081.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_QC-SDM89-SOPv4_IR06__074.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_9_pellet-pH7p5-aerobic-MT123_C__086.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_27_ExCtrl-NA-NA-NA_C__038.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_0_QC-SDM89-SOPv4_IR04__007.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR34__097.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_10_pellet-pH7p5-aerobic-MT123_D__015.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR20__055.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_17_pellet-pH5p5-anaerobic-MT123_E__071.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_22_pellet-pH7p5-anaerobic-MT123_D__098.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_ISTD-SOPv5_IR01__008.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_1_pellet-pH5p5-aerobic-MT123_A__066.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_2_pellet-pH5p5-aerobic-MT123_B__032.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR13__034.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR25__070.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR11__028.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR23__064.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR17__046.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_7_pellet-pH7p5-aerobic-MT123_A__035.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_28_ExCtrl-NA-NA-NA_D__056.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR32__091.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_8_pellet-pH7p5-aerobic-MT123_B__027.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_18_pellet-pH5p5-anaerobic-MT123_F__068.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_QC-SDM89-SOPv4_IR01__004.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_28_ExCtrl-NA-NA-NA_D__057.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR18__049.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_16_pellet-pH5p5-anaerobic-MT123_D__059.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_4_pellet-pH5p5-aerobic-MT123_D__017.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR01__001.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_10_pellet-pH7p5-aerobic-MT123_D__014.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR04__009.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR35__100.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR30__085.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_15_pellet-pH5p5-anaerobic-MT123_C__089.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_6_pellet-pH5p5-aerobic-MT123_F__096.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR36__104.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_20_pellet-pH7p5-anaerobic-MT123_B__021.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR29__082.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR15__040.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_14_pellet-pH5p5-anaerobic-MT123_B__011.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR27__076.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_5_pellet-pH5p5-aerobic-MT123_E__078.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_24_pellet-pH7p5-anaerobic-MT123_F__092.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR26__073.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_21_pellet-pH7p5-anaerobic-MT123_C__051.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_QC-SDM89-SOPv4_IR08__102.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR37__105.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_11_pellet-pH7p5-aerobic-MT123_E__029.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_19_pellet-pH7p5-anaerobic-MT123_A__080.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_25_ExCtrl-NA-NA-NA_A__054.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_1_pellet-pH5p5-aerobic-MT123_A__065.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_ISTD-SOPv5_IR03__075.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_26_ExCtrl-NA-NA-NA_B__063.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_0_QC-SDM89-SOPv4_IR03__006.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR08__019.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_26_ExCtrl-NA-NA-NA_B__062.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR24__067.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_14_pellet-pH5p5-anaerobic-MT123_B__012.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR14__037.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_QC-SDM89-SOPv4_IR02__005.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR31__088.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_22_pellet-pH7p5-anaerobic-MT123_D__099.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_12_pellet-pH7p5-aerobic-MT123_F__044.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_3_pellet-pH5p5-aerobic-MT123_C__024.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_8_pellet-pH7p5-aerobic-MT123_B__026.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR05__010.mzML - parameter: input_raw_spectra target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR33__094.mzML input_libraries/0000755000000000000000000000000014664536045012764 5ustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014664536045034466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014664536045034212 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014664536045037040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014664536045035634 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014664536045036766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000000000000000000014664536045043037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014664536045036554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014664536045034040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014664536045030650 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014664536045040220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014664536045033032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014664536045030164 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014664536045031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014664536045027674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/CMMC-LIBRARY.mgf0000777000000000000000000000000014664536045031230 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014664536045032136 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014664536045035612 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014664536045031162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014664536045035526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014664536045036066 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014664536045030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014664536045042737 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014664536045027460 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000014664536045034706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014664536045031310 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014664536045033716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014664536045033760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014664536045030120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014664536045034772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014664536045035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014664536045040120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014664536045034272 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014664536045034406 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014664536045031434 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014664536045032236 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014664536045027012 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014664536045031052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014664536045034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014664536045031430 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014664536045035560 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014664536045033550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014664536045030466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014664536045027216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014664536045031252 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014664536045027716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014664536045031344 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014664536045031340 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014664536045027052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014664536045033710 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014664536045030000 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014664536045030216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014664536045034570 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014664536045033110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014664536045040154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014664536045042150 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014664536045030666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014664536045033270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014664536045031530 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014664536045033450 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014664536045027256 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014664536045035216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014664536045035766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014664536045027610 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014664536045013322 5ustar rootroot././@LongLink0000644000000000000000000000035000000000000011600 Kustar 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rootroot/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative.mgfinputspectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative.mgf0000777000000000000000000000000014664536045047410 2/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SNustar rootrootjob_dag.html0000644000000000000000000002151414664536641012051 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000314114664536045013451 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 29f23392a1414aa2a75002938e2fecec OMETAUSER: bpbowen create_time: 2024-08-30 23:45:22 PDT-0700 description: 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative featurefindingtool: MZMINE fragment_tolerance: '0.01' input_libraries: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/input_libraries input_raw_spectra: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/input_raw_spectra input_supplemental_edges: NO_FILE inputfeatures: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/inputfeatures/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_quant.csv inputspectra: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/inputspectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '3' library_topk: '20' metadata_filename: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/metadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tab min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '3' normalization: None pm_tolerance: '0.01' precursor_filter: 'yes' publishdir: /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec task: 29f23392a1414aa2a75002938e2fecec workflow_version: SERVER:2024.08.28;WORKFLOW:2024.08.07 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001371516514664536641012651 0ustar rootroot [marvelous_liskov] Nextflow Workflow Report

Nextflow workflow report

[marvelous_liskov]

Workflow execution completed successfully!
Run times
31-Aug-2024 06:45:28 - 31-Aug-2024 06:51:41 (duration: 6m 13s)
  138 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_parameters.yaml -w /data/nf_data/server/nf_work/29f23392a1414aa2a75002938e2fecec -with-report /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_report.html -with-timeline /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/29f23392a1414aa2a75002938e2fecec' -c /app/launchserver/nextflow.config
CPU-Hours
0.9
Launch directory
/data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec
Work directory
/data/nf_data/server/nf_work/29f23392a1414aa2a75002938e2fecec
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
7e0a32c1a85f47d9d7b672580d0f5461
Workflow session
4944e375-89d0-401a-ace3-3c78131eb953
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000107527314664536641013140 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

metadata_filename/0000755000000000000000000000000014664536045013211 5ustar rootroot././@LongLink0000644000000000000000000000034600000000000011605 Kustar rootroot/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tab././@LongLink0000644000000000000000000000016200000000000011602 Lustar rootrootmetadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tabmetadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative0000777000000000000000000000000014664536045047537 2/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SNustar rootrootnextflow_stdout.log0000644000000000000000000055651214664536641013564 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [marvelous_liskov] - revision: 7e0a32c1a8 [- ] process > filesummary - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 1 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 5 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 14 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 30 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (1) [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8d/76190e] process > summaryLibrary (16) [ 0%] 0 of 47 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (1) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8d/76190e] process > summaryLibrary (16) [ 0%] 0 of 53 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (2) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [fb/37cbdc] process > summaryLibrary (33) [ 0%] 0 of 57 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (3) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [db/2b6c5c] process > summaryLibrary (2) [ 0%] 0 of 61 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (4) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... 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[100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [bc/2ff557] process > librarySearchData (33) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (119) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [34/c9818d] process > librarySearchData (58) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (121) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/c43f0f] process > librarySearchData (63) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (122) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [17/da27ba] process > librarySearchData (12) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (125) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [4a/72b8a6] process > librarySearchData (6) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (127) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ba/38a317] process > librarySearchData (48) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (129) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [e5/dcc98a] process > librarySearchData (38) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (131) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ea/889c49] process > librarySearchData (10) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (133) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/15b69c] process > librarySearchData (2) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (133) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/15b69c] process > librarySearchData (2) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (133) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/15b69c] process > librarySearchData (2) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [ 0%] 0 of 1 ✔ [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (133) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/15b69c] process > librarySearchData (2) [ 0%] 0 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (133) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ef/543274] process > librarySearchData (17) [ 1%] 1 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ef/543274] process > librarySearchData (17) [ 1%] 1 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ef/543274] process > librarySearchData (17) [ 1%] 1 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [d5/14e0b2] process > librarySearchData (44) [ 3%] 2 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ce/939fbd] process > librarySearchData (28) [ 4%] 3 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [f5/f73786] process > librarySearchData (9) [ 7%] 5 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ab/4b2b61] process > librarySearchData (60) [ 9%] 6 of 63 [- ] process > librarymergeResults - [f0/7979e0] process > summaryLibrary (35) [ 98%] 62 of 63 [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ab/4b2b61] process > librarySearchData (60) [ 9%] 6 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [e7/e0528b] process > librarySearchData (32) [ 11%] 7 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [1a/a7d444] process > librarySearchData (59) [ 12%] 8 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [99/7bc6cb] process > librarySearchData (20) [ 14%] 9 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [75/688e6a] process > librarySearchData (8) [ 15%] 10 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ca/2a0155] process > librarySearchData (47) [ 17%] 11 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [62/581cb1] process > librarySearchData (46) [ 19%] 12 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ad/81affd] process > librarySearchData (43) [ 20%] 13 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [88/f6a101] process > librarySearchData (19) [ 25%] 16 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [4e/657a21] process > librarySearchData (11) [ 26%] 17 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [da/26f44c] process > librarySearchData (57) [ 28%] 18 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [77/11fe72] process > librarySearchData (35) [ 31%] 20 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [85/e5efdc] process > librarySearchData (55) [ 33%] 21 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [dd/0a9360] process > librarySearchData (45) [ 34%] 22 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [82/d5ae92] process > librarySearchData (4) [ 36%] 23 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [48/daf424] process > librarySearchData (21) [ 38%] 24 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [05/42536b] process > librarySearchData (52) [ 39%] 25 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [4a/72b8a6] process > librarySearchData (6) [ 41%] 26 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [05/1085ea] process > librarySearchData (39) [ 42%] 27 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [19/5a1d50] process > librarySearchData (25) [ 47%] 30 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [8d/57c56c] process > librarySearchData (30) [ 49%] 31 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [4d/3b475b] process > librarySearchData (42) [ 52%] 33 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/c43f0f] process > librarySearchData (63) [ 55%] 35 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [cf/a82937] process > librarySearchData (7) [ 57%] 36 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/15b69c] process > librarySearchData (2) [ 58%] 37 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [8a/69855c] process > librarySearchData (22) [ 60%] 38 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [39/1af424] process > librarySearchData (18) [ 63%] 40 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [77/b3f505] process > librarySearchData (1) [ 65%] 41 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [0e/3d2fb2] process > librarySearchData (23) [ 66%] 42 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [e5/dcc98a] process > librarySearchData (38) [ 68%] 43 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5b/62fa2d] process > librarySearchData (31) [ 69%] 44 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [ 0%] 0 of 1 [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5b/62fa2d] process > librarySearchData (31) [ 69%] 44 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [0a/f34c1a] process > librarySearchData (15) [ 71%] 45 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [0a/696f89] process > librarySearchData (51) [ 73%] 46 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [ 0%] 0 of 1 [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [46/766e4d] process > librarySearchData (13) [ 74%] 47 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [46/766e4d] process > librarySearchData (13) [ 74%] 47 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [17/da27ba] process > librarySearchData (12) [ 76%] 48 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [04/b9dcf0] process > librarySearchData (34) [ 77%] 49 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [47/f510ab] process > librarySearchData (24) [ 79%] 50 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [2c/377c3b] process > librarySearchData (29) [ 80%] 51 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [41/b605f1] process > librarySearchData (54) [ 82%] 52 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [16/0b00a5] process > librarySearchData (14) [ 84%] 53 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [f0/3c9e49] process > librarySearchData (40) [ 85%] 54 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [bc/2ff557] process > librarySearchData (33) [ 87%] 55 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5a/be598e] process > librarySearchData (26) [ 88%] 56 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [10/ffdb7b] process > librarySearchData (56) [ 90%] 57 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [96/98900b] process > librarySearchData (3) [ 92%] 58 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5e/df4c4c] process > librarySearchData (5) [ 93%] 59 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [ba/38a317] process > librarySearchData (48) [ 95%] 60 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [0f/f63774] process > librarySearchData (36) [ 96%] 61 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (134) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [43/fd04d8] process > librarySearchData (16) [ 98%] 62 of 63 [- ] process > librarymergeResults - [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (135) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [ 0%] 0 of 1 [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (135) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [ 0%] 0 of 1 [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [- ] process > librarygetGNPSAnnotations - [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (136) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (136) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (137) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [d7/14fc27] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - executor > local (138) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [d7/14fc27] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [b9/12952e] process > createNetworkGraphML (1) [ 0%] 0 of 1 executor > local (138) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [d7/14fc27] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [b9/12952e] process > createNetworkGraphML (1) [ 0%] 0 of 1 executor > local (138) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [d7/14fc27] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [b9/12952e] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ executor > local (138) [1b/8039e9] process > filesummary (1) [100%] 1 of 1 ✔ [07/c5da2a] process > quantification_table_reform... [100%] 1 of 1 ✔ [6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/6a61ec] process > librarySearchData (49) [100%] 63 of 63 ✔ [40/b58188] process > librarymergeResults [100%] 1 of 1 ✔ [7e/b964a0] process > summaryLibrary (50) [100%] 63 of 63 ✔ [4b/ed6b0d] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [df/ef49c5] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [bf/d7b6b8] process > calculatePairs (1) [100%] 1 of 1 ✔ [fb/1f0f0e] process > filterNetwork (1) [100%] 1 of 1 ✔ [57/6243f7] process > createMetadataFile [100%] 1 of 1 ✔ [aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔ [d7/14fc27] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [b9/12952e] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ Completed at: 31-Aug-2024 06:51:41 Duration : 6m 12s CPU hours : 0.9 Succeeded : 138 nf_cmd.sh0000644000000000000000000000120114664536045011345 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_parameters.yaml -w /data/nf_data/server/nf_work/29f23392a1414aa2a75002938e2fecec -with-report /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_report.html -with-timeline /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_dag.html -with-weblog http://localhost:4000/nf_weblog/29f23392a1414aa2a75002938e2fecec -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014664536635011621 5ustar rootrootnf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114664536115017634 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114664536121014771 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114664536114016233 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114664536125014541 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114664536130014767 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114664536115015273 0ustar rootroot nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114664536123014704 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114664536116015661 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000014664536612016012 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000043606114664536612021606 0ustar rootroot#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 2470 spectra_filtered.mgf *..* :3440 473 -1 0 188.056 -1 0.998926 0 0 113557000.0 805000.0 N-ACETYL-DL-GLUTAMIC ACID M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf2470 -1 GNPS-EMBL-MCF.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00000578260 2470 spectra_filtered.mgf *..* :31935 31935 -1 0 188.056 -1 0.996859 0 0 308.625 805000.0 N-Acetyl-L-glutamic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf2470 -1 MSNLIB-NEGATIVE.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00012344693 2470 spectra_filtered.mgf *..* :169 615 -1 0 188.056 -1 0.995945 0 0 60830400.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010102603 2470 spectra_filtered.mgf *..* :23782 24228 -1 0 188.056 -1 0.995945 0 0 60830400.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010126218 2470 spectra_filtered.mgf *..* :11612 12058 -1 0 188.056 -1 0.995763 0 0 7082230.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010114046 2470 spectra_filtered.mgf *..* :11679 12125 -1 0 188.056 -1 0.995763 0 0 7082230.0 805000.0 L-Pyroglutamic acid CollisionEnergy:102040 M+acetate BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010114113 2470 spectra_filtered.mgf *..* :19 589 -1 0 188.056 -1 0.995364 0 0 4145220.0 805000.0 N-ACETYLGLUTAMATE M-H GNPS-MSMLS temp/spectra_filtered.mgf2470 -1 GNPS-MSMLS.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00005464340 2470 spectra_filtered.mgf *..* :11611 12057 -1 0 188.056 -1 0.995003 0 0 11869000.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010114045 2470 spectra_filtered.mgf *..* :935 50176 -1 0 188.056 -1 0.993323 0 0 266.5 805000.0 N-ACETYL-GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2470 -1 MONA.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00006679205 2470 spectra_filtered.mgf *..* :22934 23380 -1 0 188.056 -1 0.991691 0 0 8719140.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:205060 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010125370 2470 spectra_filtered.mgf *..* :22935 23381 -1 0 188.056 -1 0.991011 0 0 5696530.0 805000.0 N-Acetyl-L-glutamic acid CollisionEnergy:205060 M-H BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010125371 2470 spectra_filtered.mgf *..* :23002 23448 -1 0 188.056 -1 0.991011 0 0 5696530.0 805000.0 L-Pyroglutamic acid CollisionEnergy:205060 M+acetate BERKELEY-LAB temp/spectra_filtered.mgf2470 -1 BERKELEY-LAB.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00010125438 1971 spectra_filtered.mgf *..* :7070 7068 -1 0 117.019 -1 0.986888 0 0 1244.0 5286000.0 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid [M+H] RESPECT temp/spectra_filtered.mgf1971 -1 RESPECT.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00000222672 1971 spectra_filtered.mgf *..* :15186 27185 -1 0 117.019 -1 0.986841 0 0 113.56 5286000.0 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid M-H MASSBANK temp/spectra_filtered.mgf1971 -1 MASSBANK.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00005740737 2470 spectra_filtered.mgf *..* :5730 5730 -1 0 188.056 -1 0.986331 0 0 22480800.0 805000.0 N-Acetyl-DL-glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2470 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00006125341 2470 spectra_filtered.mgf *..* :5731 5731 -1 0 188.056 -1 0.986081 0 0 21099600.0 805000.0 N-Acetyl-DL-glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2470 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00006125342 2470 spectra_filtered.mgf *..* :5732 5732 -1 0 188.056 -1 0.985425 0 0 20292200.0 805000.0 N-Acetyl-DL-glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2470 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00006125343 2470 spectra_filtered.mgf *..* :5733 5733 -1 0 188.056 -1 0.983747 0 0 19187500.0 805000.0 N-Acetyl-DL-glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2470 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00006125344 2542 spectra_filtered.mgf *..* :103 549 -1 0 146.046 -1 0.980925 0 0 36027200.0 2747000.0 L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2542 -1 BERKELEY-LAB.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00010102537 2542 spectra_filtered.mgf *..* :23716 24162 -1 0 146.046 -1 0.980925 0 0 36027200.0 2747000.0 L-glutamic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2542 -1 BERKELEY-LAB.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00010126152 2542 spectra_filtered.mgf *..* :32 32 -1 0 146.046 -1 0.980242 0 0 25671300.0 2747000.0 D-(-)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00006112585 2470 spectra_filtered.mgf *..* :31932 31932 -1 0 188.056 -1 0.979957 0 0 365.04 805000.0 N-Acetyl-L-glutamic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf2470 -1 MSNLIB-NEGATIVE.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00012344687 1971 spectra_filtered.mgf *..* :23152 23598 -1 0 117.019 -1 0.979491 0 0 3907340.0 5286000.0 succinic acid CollisionEnergy:205060 M-H BERKELEY-LAB temp/spectra_filtered.mgf1971 -1 BERKELEY-LAB.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00010125588 2542 spectra_filtered.mgf *..* :1536 50777 -1 0 146.046 -1 0.97941 0 0 166.0 2747000.0 GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2542 -1 MONA.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00006679806 2542 spectra_filtered.mgf *..* :12588 24587 -1 0 146.046 -1 0.977874 0 0 1048.0 2747000.0 Massbank:RP001411 L-Glutamic acid|(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate M-H MASSBANK temp/spectra_filtered.mgf2542 -1 MASSBANK.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00005738139 2542 spectra_filtered.mgf *..* :30 30 -1 0 146.046 -1 0.977695 0 0 37246200.0 2747000.0 D-(-)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00006112583 1971 spectra_filtered.mgf *..* :11827 12273 -1 0 117.019 -1 0.974798 0 0 4395270.0 5286000.0 succinic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf1971 -1 BERKELEY-LAB.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00010114261 2542 spectra_filtered.mgf *..* :615 615 -1 0 146.046 -1 0.974039 0 0 29819900.0 2747000.0 L-(+)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006113833 2470 spectra_filtered.mgf *..* :31931 31931 -1 0 188.056 -1 0.973589 0 0 370.98 805000.0 N-Acetyl-L-glutamic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf2470 -1 MSNLIB-NEGATIVE.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00012344685 2542 spectra_filtered.mgf *..* :31 31 -1 0 146.046 -1 0.973541 0 0 30859700.0 2747000.0 D-(-)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 4 0 0.000198364 146.046 0 CCMSLIB00006112584 2542 spectra_filtered.mgf *..* :612 612 -1 0 146.046 -1 0.973494 0 0 48839300.0 2747000.0 L-(+)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006113826 2542 spectra_filtered.mgf *..* :611 611 -1 0 146.046 -1 0.972924 0 0 47640000.0 2747000.0 L-(+)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006113823 831 spectra_filtered.mgf *..* :46650 58649 -1 0 265.148 -1 0.972569 0 0 192500.0 1041400.0 Massbank:AU406656 Lauryl sulfate|dodecyl hydrogen sulfate|(Dodecyloxy)sulfonic acid|Dodecyl sulfate M-H MASSBANK temp/spectra_filtered.mgf831 -1 MASSBANK.mgf 2.30193 3 0 0.000610352 265.147 0 CCMSLIB00005772201 2542 spectra_filtered.mgf *..* :614 614 -1 0 146.046 -1 0.971719 0 0 34915300.0 2747000.0 L-(+)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006113832 2542 spectra_filtered.mgf *..* :33 33 -1 0 146.046 -1 0.970762 0 0 23713500.0 2747000.0 D-(-)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006112586 831 spectra_filtered.mgf *..* :5240 4644 -1 0 265.148 -1 0.970538 0 0 83.538 1041400.0 DODECYL SULFATE [M-H]- CMMC-REFRAME-NEGATIVE-LIBRARY temp/spectra_filtered.mgf831 -1 CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 2.30193 3 0 0.000610352 265.147 0 CCMSLIB00012260132 2542 spectra_filtered.mgf *..* :34 34 -1 0 146.046 -1 0.970431 0 0 19911900.0 2747000.0 D-(-)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006112587 2542 spectra_filtered.mgf *..* :999 50240 -1 0 146.046 -1 0.969114 0 0 172.1 2747000.0 GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2542 -1 MONA.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006679269 2542 spectra_filtered.mgf *..* :613 613 -1 0 146.046 -1 0.96904 0 0 45478800.0 2747000.0 L-(+)-Glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006113829 1051 spectra_filtered.mgf *..* :5152 5152 -1 0 103.04 -1 0.968584 0 0 53657800.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124763 1051 spectra_filtered.mgf *..* :5146 5146 -1 0 103.04 -1 0.96845 0 0 85848400.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124757 1051 spectra_filtered.mgf *..* :5155 5155 -1 0 103.04 -1 0.968439 0 0 20468200.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124766 1971 spectra_filtered.mgf *..* :3538 346 -1 0 117.019 -1 0.968165 0 0 1513850.0 5286000.0 SUCCINATE M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf1971 -1 GNPS-EMBL-MCF.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00000578129 1051 spectra_filtered.mgf *..* :5150 5150 -1 0 103.04 -1 0.967589 0 0 45725600.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124761 1051 spectra_filtered.mgf *..* :5153 5153 -1 0 103.04 -1 0.966474 0 0 58645900.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124764 1051 spectra_filtered.mgf *..* :5147 5147 -1 0 103.04 -1 0.965477 0 0 85844000.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124758 2470 spectra_filtered.mgf *..* :5729 5729 -1 0 188.056 -1 0.964694 0 0 20043300.0 805000.0 N-Acetyl-DL-glutamic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2470 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.05481 7 0 0.000198364 188.056 0 CCMSLIB00006125340 1971 spectra_filtered.mgf *..* :4285 4285 -1 0 117.019 -1 0.963256 0 0 73877700.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122878 1971 spectra_filtered.mgf *..* :4282 4282 -1 0 117.019 -1 0.963057 0 0 140303000.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122872 1002 spectra_filtered.mgf *..* :19 264 -1 0 137.036 -1 0.96223 0 0 2388700.0 1097700.0 UROCANATE M-H GNPS-MSMLS temp/spectra_filtered.mgf1002 -1 GNPS-MSMLS.mgf 3.56316 3 0 0.000488281 137.036 0 CCMSLIB00005464015 2584 spectra_filtered.mgf *..* :23883 24329 -1 0 606.074 -1 0.961107 0 0 1344430.0 1884000.0 UDP-GlcNAc CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2584 -1 BERKELEY-LAB.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00010126319 2584 spectra_filtered.mgf *..* :270 716 -1 0 606.074 -1 0.961107 0 0 1344430.0 1884000.0 UDP-GlcNAc CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2584 -1 BERKELEY-LAB.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00010102704 1971 spectra_filtered.mgf *..* :4283 4283 -1 0 117.019 -1 0.960969 0 0 178506000.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006122874 1971 spectra_filtered.mgf *..* :4284 4284 -1 0 117.019 -1 0.960944 0 0 136288000.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122876 1051 spectra_filtered.mgf *..* :5149 5149 -1 0 103.04 -1 0.960243 0 0 66276600.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 3 0 0.0 103.04 0 CCMSLIB00006124760 2584 spectra_filtered.mgf *..* :17 740 -1 0 606.074 -1 0.954812 0 0 4469880.0 1884000.0 URIDINE DIPHOSPHATE-N-ACETYLGLUCOSAMINE M-H GNPS-MSMLS temp/spectra_filtered.mgf2584 -1 GNPS-MSMLS.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005464491 1743 spectra_filtered.mgf *..* :2 2 -1 0 450.262 -1 0.952812 0 0 1008310.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059114 1743 spectra_filtered.mgf *..* :302 302 -1 0 450.262 -1 0.952802 0 0 2250610.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059507 1743 spectra_filtered.mgf *..* :174 174 -1 0 450.262 -1 0.952655 0 0 1955600.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059346 1743 spectra_filtered.mgf *..* :516 516 -1 0 450.262 -1 0.952515 0 0 2144860.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059794 1743 spectra_filtered.mgf *..* :116 116 -1 0 450.262 -1 0.952152 0 0 1283540.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059267 1743 spectra_filtered.mgf *..* :450 450 -1 0 450.262 -1 0.951685 0 0 1235450.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059706 1761 spectra_filtered.mgf *..* :7776 4102 -1 0 478.294 -1 0.951336 0 0 3390800.0 10959000.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1761 -1 GNPS-NIST14-MATCHES.mgf 0.638051 7 0 0.000305176 478.294 0 CCMSLIB00003138589 1743 spectra_filtered.mgf *..* :301 301 -1 0 450.262 -1 0.947847 0 0 1458420.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059506 1768 spectra_filtered.mgf *..* :7676 4837 -1 0 452.278 -1 0.947747 0 0 9980140.0 5885700.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1768 -1 GNPS-NIST14-MATCHES.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00003139324 1971 spectra_filtered.mgf *..* :4272 4272 -1 0 117.019 -1 0.946742 0 0 18351200.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 6 0 0.000305176 117.019 0 CCMSLIB00006122849 1743 spectra_filtered.mgf *..* :236 236 -1 0 450.262 -1 0.94667 0 0 518868.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059424 2584 spectra_filtered.mgf *..* :3606 452 -1 0 606.074 -1 0.946569 0 0 765222.0 1884000.0 URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf2584 -1 GNPS-EMBL-MCF.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00000578239 1971 spectra_filtered.mgf *..* :4274 4274 -1 0 117.019 -1 0.946551 0 0 22489800.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 6 0 0.000305176 117.019 0 CCMSLIB00006122854 1636 spectra_filtered.mgf *..* :7676 4837 -1 0 452.278 -1 0.946101 0 0 9980140.0 2764000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1636 -1 GNPS-NIST14-MATCHES.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00003139324 1743 spectra_filtered.mgf *..* :519 519 -1 0 450.262 -1 0.945973 0 0 721505.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059798 1743 spectra_filtered.mgf *..* :173 173 -1 0 450.262 -1 0.945926 0 0 1263770.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059345 2584 spectra_filtered.mgf *..* :17 793 -1 0 606.074 -1 0.945922 0 0 4712890.0 1884000.0 URIDINE DIPHOSPHATE-N-ACETYLGALACTOSAMINE M-H GNPS-MSMLS temp/spectra_filtered.mgf2584 -1 GNPS-MSMLS.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005464544 1971 spectra_filtered.mgf *..* :4276 4276 -1 0 117.019 -1 0.945035 0 0 20672000.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 6 0 0.000305176 117.019 0 CCMSLIB00006122859 1743 spectra_filtered.mgf *..* :1 1 -1 0 450.262 -1 0.94492 0 0 692728.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 4 0 0.000518799 450.263 0 CCMSLIB00010059112 1743 spectra_filtered.mgf *..* :115 115 -1 0 450.262 -1 0.94472 0 0 869636.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059265 1743 spectra_filtered.mgf *..* :520 520 -1 0 450.262 -1 0.944583 0 0 1078010.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059800 1761 spectra_filtered.mgf *..* :7889 5492 -1 0 478.294 -1 0.944517 0 0 950573.0 10959000.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1761 -1 GNPS-NIST14-MATCHES.mgf 0.638051 6 0 0.000305176 478.294 0 CCMSLIB00003139979 1784 spectra_filtered.mgf *..* :7676 4837 -1 0 452.278 -1 0.944406 0 0 9980140.0 13846000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1784 -1 GNPS-NIST14-MATCHES.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00003139324 1743 spectra_filtered.mgf *..* :178 178 -1 0 450.262 -1 0.944391 0 0 781211.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059351 2584 spectra_filtered.mgf *..* :3617 457 -1 0 606.074 -1 0.943814 0 0 672602.0 1884000.0 URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf2584 -1 GNPS-EMBL-MCF.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00000578244 1971 spectra_filtered.mgf *..* :4275 4275 -1 0 117.019 -1 0.943741 0 0 23549300.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 6 0 0.000305176 117.019 0 CCMSLIB00006122857 2584 spectra_filtered.mgf *..* :1848 51089 -1 0 606.074 -1 0.943657 0 0 323.3 1884000.0 URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE M-H MONA temp/spectra_filtered.mgf2584 -1 MONA.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00006680118 1743 spectra_filtered.mgf *..* :449 449 -1 0 450.262 -1 0.943324 0 0 832357.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 4 0 0.000518799 450.263 0 CCMSLIB00010059705 1971 spectra_filtered.mgf *..* :4273 4273 -1 0 117.019 -1 0.943126 0 0 21522300.0 5286000.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 6 0 0.000305176 117.019 0 CCMSLIB00006122852 2584 spectra_filtered.mgf *..* :6728 6726 -1 0 606.074 -1 0.943034 0 0 2232.0 1884000.0 ReSpect:PT203700 Uridine-5'-diphospho-N-acetylglucosamine sodium salt|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine|[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrim [M+H] RESPECT temp/spectra_filtered.mgf2584 -1 RESPECT.mgf 0.402823 11 0 0.000244141 606.074 0 CCMSLIB00000222005 1743 spectra_filtered.mgf *..* :515 515 -1 0 450.262 -1 0.943008 0 0 1293060.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 4 0 0.000518799 450.263 0 CCMSLIB00010059793 2584 spectra_filtered.mgf *..* :33909 45908 -1 0 606.074 -1 0.942998 0 0 9057.6 1884000.0 Massbank:PT203700 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|Uridine-5'-di M+H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 11 0 0.000244141 606.074 0 CCMSLIB00005759460 2584 spectra_filtered.mgf *..* :15431 27430 -1 0 606.074 -1 0.942998 0 0 9057.6 1884000.0 Massbank:PR100620 Uridine 5'-diphospho-N-acetylglucosamine|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine M-H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 11 0 0.000244141 606.074 0 CCMSLIB00005740982 1762 spectra_filtered.mgf *..* :182 182 -1 0 464.278 -1 0.940734 0 0 761374.0 1110200.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1762 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.31463 5 0 0.000610352 464.277 0 CCMSLIB00010059356 2584 spectra_filtered.mgf *..* :1803 51044 -1 0 606.074 -1 0.940293 0 0 307.2 1884000.0 URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE M-H MONA temp/spectra_filtered.mgf2584 -1 MONA.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00006680073 1169 spectra_filtered.mgf *..* :12195 24194 -1 0 742.538 -1 0.940039 0 0 57536.0 723500.0 Massbank:LQB00594 PE 36:2 M-H MASSBANK temp/spectra_filtered.mgf1169 -1 MASSBANK.mgf 1.06857 5 0 0.000793457 742.539 0 CCMSLIB00005737746 1169 spectra_filtered.mgf *..* :12101 24100 -1 0 742.538 -1 0.940039 0 0 57536.0 723500.0 Massbank:LQB00208 PE 36:2 M-H MASSBANK temp/spectra_filtered.mgf1169 -1 MASSBANK.mgf 1.06857 5 0 0.000793457 742.539 0 CCMSLIB00005737652 1743 spectra_filtered.mgf *..* :119 119 -1 0 450.262 -1 0.939961 0 0 231547.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 4 0 0.000518799 450.263 0 CCMSLIB00010059271 1743 spectra_filtered.mgf *..* :177 177 -1 0 450.262 -1 0.939112 0 0 480686.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 3 0 0.000518799 450.263 0 CCMSLIB00010059350 1743 spectra_filtered.mgf *..* :306 306 -1 0 450.262 -1 0.938522 0 0 470281.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059513 2470 spectra_filtered.mgf *..* :31934 31934 -1 0 188.056 -1 0.938419 0 0 277.918 805000.0 N-Acetyl-L-glutamic acid [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf2470 -1 MSNLIB-NEGATIVE.mgf 1.05481 8 0 0.000198364 188.056 0 CCMSLIB00012344691 2584 spectra_filtered.mgf *..* :6729 6727 -1 0 606.074 -1 0.93823 0 0 6176.0 1884000.0 ReSpect:PT203703 Uridine-5'-diphospho-N-acetylglucosamine sodium salt|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine|[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrim [M+H] RESPECT temp/spectra_filtered.mgf2584 -1 RESPECT.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00000222007 2584 spectra_filtered.mgf *..* :23049 35048 -1 0 606.074 -1 0.938219 0 0 15698.0 1884000.0 Massbank:PR100621 Uridine 5'-diphospho-N-acetylglucosamine|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine M-H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005748600 2584 spectra_filtered.mgf *..* :34222 46221 -1 0 606.074 -1 0.938219 0 0 15698.0 1884000.0 Massbank:PT203703 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|Uridine-5'-di M+H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005759773 2542 spectra_filtered.mgf *..* :2279 53403 -1 0 146.046 -1 0.937821 0 0 146.5 2747000.0 GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2542 -1 MONA.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006682432 1186 spectra_filtered.mgf *..* :264 264 -1 0 686.476 -1 0.937762 0 0 3324750.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059459 1186 spectra_filtered.mgf *..* :78 78 -1 0 686.476 -1 0.93775 0 0 6671520.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059215 1743 spectra_filtered.mgf *..* :120 120 -1 0 450.262 -1 0.937676 0 0 401285.0 3485000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1743 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15222 5 0 0.000518799 450.263 0 CCMSLIB00010059272 2584 spectra_filtered.mgf *..* :6727 6725 -1 0 606.074 -1 0.937587 0 0 6388.0 1884000.0 ReSpect:PT203693 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose|[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme [M+H] RESPECT temp/spectra_filtered.mgf2584 -1 RESPECT.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00000222003 1186 spectra_filtered.mgf *..* :548 548 -1 0 686.476 -1 0.9375 0 0 4654330.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059837 1186 spectra_filtered.mgf *..* :202 202 -1 0 686.476 -1 0.937484 0 0 7402810.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059381 2584 spectra_filtered.mgf *..* :30887 42886 -1 0 606.074 -1 0.93747 0 0 12556.3 1884000.0 Massbank:PT203693 [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|UDP-N-acetylgala M+H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005756438 2584 spectra_filtered.mgf *..* :23216 35215 -1 0 606.074 -1 0.93747 0 0 12556.3 1884000.0 Massbank:PR100619 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose M-H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 15 0 0.000244141 606.074 0 CCMSLIB00005748767 1186 spectra_filtered.mgf *..* :416 416 -1 0 686.476 -1 0.937383 0 0 6999140.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059663 1186 spectra_filtered.mgf *..* :140 140 -1 0 686.476 -1 0.937295 0 0 4160050.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059301 1186 spectra_filtered.mgf *..* :370 370 -1 0 686.476 -1 0.937249 0 0 10233400.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059599 1186 spectra_filtered.mgf *..* :34 34 -1 0 686.476 -1 0.937075 0 0 14614900.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059154 1186 spectra_filtered.mgf *..* :328 328 -1 0 686.476 -1 0.936778 0 0 5117780.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059541 1602 spectra_filtered.mgf *..* :7776 4102 -1 0 478.294 -1 0.936757 0 0 3390800.0 2062200.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1602 -1 GNPS-NIST14-MATCHES.mgf 1.65893 6 0 0.000793457 478.293 0 CCMSLIB00003138589 1169 spectra_filtered.mgf *..* :222 222 -1 0 742.539 -1 0.935874 0 0 24590600.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059406 1602 spectra_filtered.mgf *..* :458 458 -1 0 478.293 -1 0.935837 0 0 13695000.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059717 1602 spectra_filtered.mgf *..* :124 124 -1 0 478.293 -1 0.935544 0 0 11489900.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059277 1169 spectra_filtered.mgf *..* :570 570 -1 0 742.539 -1 0.935528 0 0 17487000.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059867 1602 spectra_filtered.mgf *..* :6 6 -1 0 478.293 -1 0.935244 0 0 9390880.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059118 1186 spectra_filtered.mgf *..* :484 484 -1 0 686.476 -1 0.935237 0 0 1890100.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 5 0 6.10352e-05 686.476 0 CCMSLIB00010059750 1636 spectra_filtered.mgf *..* :8 8 -1 0 452.278 -1 0.935118 0 0 3797430.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059121 1602 spectra_filtered.mgf *..* :358 358 -1 0 478.293 -1 0.934912 0 0 7911180.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059583 1169 spectra_filtered.mgf *..* :290 290 -1 0 742.539 -1 0.934839 0 0 17076800.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059492 1636 spectra_filtered.mgf *..* :360 360 -1 0 452.278 -1 0.934831 0 0 1866000.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059586 1602 spectra_filtered.mgf *..* :242 242 -1 0 478.293 -1 0.934789 0 0 8576440.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059431 1602 spectra_filtered.mgf *..* :524 524 -1 0 478.293 -1 0.934754 0 0 7737170.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059805 1602 spectra_filtered.mgf *..* :404 404 -1 0 478.293 -1 0.934673 0 0 4366890.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059647 1602 spectra_filtered.mgf *..* :7889 5492 -1 0 478.294 -1 0.93467 0 0 950573.0 2062200.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1602 -1 GNPS-NIST14-MATCHES.mgf 1.65893 6 0 0.000793457 478.293 0 CCMSLIB00003139979 1602 spectra_filtered.mgf *..* :310 310 -1 0 478.293 -1 0.934607 0 0 7027060.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059518 1169 spectra_filtered.mgf *..* :506 506 -1 0 742.539 -1 0.934371 0 0 16349300.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059782 1602 spectra_filtered.mgf *..* :184 184 -1 0 478.293 -1 0.934335 0 0 4443460.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059358 1636 spectra_filtered.mgf *..* :7 7 -1 0 452.278 -1 0.934315 0 0 2463780.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059119 1602 spectra_filtered.mgf *..* :66 66 -1 0 478.293 -1 0.934222 0 0 4034470.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059197 1636 spectra_filtered.mgf *..* :359 359 -1 0 452.278 -1 0.934182 0 0 1106940.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059584 1169 spectra_filtered.mgf *..* :104 104 -1 0 742.539 -1 0.934092 0 0 45035600.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059251 1971 spectra_filtered.mgf *..* :1 12064 -1 0 117.019 -1 0.933939 0 0 570970.0 5286000.0 Succinic acid M-H GNPS-LIBRARY temp/spectra_filtered.mgf1971 -1 GNPS-LIBRARY.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00010012165 1169 spectra_filtered.mgf *..* :390 390 -1 0 742.539 -1 0.933586 0 0 37890000.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059628 1169 spectra_filtered.mgf *..* :438 438 -1 0 742.539 -1 0.932536 0 0 53685600.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059690 1169 spectra_filtered.mgf *..* :56 56 -1 0 742.539 -1 0.931385 0 0 18944700.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 4 0 0.000183105 742.539 0 CCMSLIB00010059183 1187 spectra_filtered.mgf *..* :210 210 -1 0 688.492 -1 0.930389 0 0 7232370.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059392 1187 spectra_filtered.mgf *..* :428 428 -1 0 688.492 -1 0.930209 0 0 2491910.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059678 1187 spectra_filtered.mgf *..* :558 558 -1 0 688.492 -1 0.929715 0 0 4378640.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059850 1602 spectra_filtered.mgf *..* :526 526 -1 0 478.293 -1 0.929184 0 0 3493440.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059807 1602 spectra_filtered.mgf *..* :525 525 -1 0 478.293 -1 0.929026 0 0 2322800.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059806 1602 spectra_filtered.mgf *..* :403 403 -1 0 478.293 -1 0.92863 0 0 2492840.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059646 1187 spectra_filtered.mgf *..* :336 336 -1 0 688.492 -1 0.928289 0 0 5091270.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059551 1602 spectra_filtered.mgf *..* :523 523 -1 0 478.293 -1 0.928155 0 0 3882070.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059803 1602 spectra_filtered.mgf *..* :457 457 -1 0 478.293 -1 0.928147 0 0 4796830.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059715 1602 spectra_filtered.mgf *..* :5 5 -1 0 478.293 -1 0.928008 0 0 4570450.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059117 1602 spectra_filtered.mgf *..* :357 357 -1 0 478.293 -1 0.927833 0 0 4223520.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059582 1602 spectra_filtered.mgf *..* :309 309 -1 0 478.293 -1 0.927806 0 0 3821810.0 2062200.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1602 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.446636 5 0 0.000213623 478.293 0 CCMSLIB00010059516 1636 spectra_filtered.mgf *..* :13299 13299 -1 0 452.278 -1 0.926234 0 0 28011.7 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010082966 1768 spectra_filtered.mgf *..* :360 360 -1 0 452.278 -1 0.922437 0 0 1866000.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010059586 1636 spectra_filtered.mgf *..* :15231 15231 -1 0 452.278 -1 0.922124 0 0 9679.85 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010086725 1768 spectra_filtered.mgf *..* :8 8 -1 0 452.278 -1 0.92191 0 0 3797430.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010059121 1187 spectra_filtered.mgf *..* :12167 24166 -1 0 688.486 -1 0.921476 0 0 16984.0 13432000.0 Massbank:LQB00559 PE 32:1 M-H MASSBANK temp/spectra_filtered.mgf1187 -1 MASSBANK.mgf 9.84029 11 0 0.0067749 688.493 0 CCMSLIB00005737718 1187 spectra_filtered.mgf *..* :11908 23907 -1 0 688.486 -1 0.921476 0 0 16984.0 13432000.0 Massbank:LQB00173 PE 32:1 M-H MASSBANK temp/spectra_filtered.mgf1187 -1 MASSBANK.mgf 9.84029 11 0 0.0067749 688.493 0 CCMSLIB00005737459 1794 spectra_filtered.mgf *..* :520 520 -1 0 450.262 -1 0.920514 0 0 1078010.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059800 1768 spectra_filtered.mgf *..* :1681 2854 -1 0 452.279 -1 0.920121 0 0 7016660.0 5885700.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1768 -1 GNPS-NIST14-MATCHES.mgf 1.95678 7 0 0.00088501 452.278 0 CCMSLIB00003137341 1636 spectra_filtered.mgf *..* :68 68 -1 0 452.278 -1 0.919977 0 0 319071.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059200 1794 spectra_filtered.mgf *..* :178 178 -1 0 450.262 -1 0.9199 0 0 781211.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059351 1784 spectra_filtered.mgf *..* :360 360 -1 0 452.278 -1 0.919882 0 0 1866000.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010059586 1636 spectra_filtered.mgf *..* :15481 15481 -1 0 452.278 -1 0.91967 0 0 9277.31 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010087200 1051 spectra_filtered.mgf *..* :5141 5141 -1 0 103.04 -1 0.919668 0 0 3061160.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124752 1636 spectra_filtered.mgf *..* :13641 13641 -1 0 452.278 -1 0.919433 0 0 7575.31 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 4 0 9.15527e-05 452.278 0 CCMSLIB00010083629 1784 spectra_filtered.mgf *..* :8 8 -1 0 452.278 -1 0.919281 0 0 3797430.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010059121 1051 spectra_filtered.mgf *..* :5142 5142 -1 0 103.04 -1 0.919129 0 0 2613360.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124753 1761 spectra_filtered.mgf *..* :526 526 -1 0 478.293 -1 0.919015 0 0 3493440.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059807 1051 spectra_filtered.mgf *..* :5143 5143 -1 0 103.04 -1 0.918449 0 0 2543730.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124754 1636 spectra_filtered.mgf *..* :11397 11397 -1 0 452.278 -1 0.91827 0 0 18707.1 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 4 0 9.15527e-05 452.278 0 CCMSLIB00010079308 1051 spectra_filtered.mgf *..* :5144 5144 -1 0 103.04 -1 0.917551 0 0 2465310.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124755 1781 spectra_filtered.mgf *..* :182 182 -1 0 464.278 -1 0.917516 0 0 761374.0 2722000.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1781 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.31463 5 0 0.000610352 464.277 0 CCMSLIB00010059356 1171 spectra_filtered.mgf *..* :11491 23490 -1 0 719.484 -1 0.917411 0 0 118288.0 16759000.0 Massbank:LQB00238 PG 32:1 M-H MASSBANK temp/spectra_filtered.mgf1171 -1 MASSBANK.mgf 5.08991 12 0 0.00366211 719.488 0 CCMSLIB00005737042 1171 spectra_filtered.mgf *..* :12018 24017 -1 0 719.484 -1 0.917411 0 0 118288.0 16759000.0 Massbank:LQB00624 PG 32:1 M-H MASSBANK temp/spectra_filtered.mgf1171 -1 MASSBANK.mgf 5.08991 12 0 0.00366211 719.488 0 CCMSLIB00005737569 1784 spectra_filtered.mgf *..* :1681 2854 -1 0 452.279 -1 0.917351 0 0 7016660.0 13846000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1784 -1 GNPS-NIST14-MATCHES.mgf 1.55193 7 0 0.000701904 452.278 0 CCMSLIB00003137341 1636 spectra_filtered.mgf *..* :14313 14313 -1 0 452.278 -1 0.916775 0 0 11298.9 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010084936 1051 spectra_filtered.mgf *..* :5140 5140 -1 0 103.04 -1 0.915622 0 0 3109210.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124751 1186 spectra_filtered.mgf *..* :415 415 -1 0 686.476 -1 0.91516 0 0 2489590.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059661 1636 spectra_filtered.mgf *..* :14658 14658 -1 0 452.278 -1 0.914998 0 0 14275.5 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010085602 1187 spectra_filtered.mgf *..* :90 90 -1 0 688.492 -1 0.91496 0 0 9489140.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059230 1794 spectra_filtered.mgf *..* :306 306 -1 0 450.262 -1 0.91478 0 0 470281.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059513 1761 spectra_filtered.mgf *..* :312 312 -1 0 478.293 -1 0.914465 0 0 1913810.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059520 1794 spectra_filtered.mgf *..* :454 454 -1 0 450.262 -1 0.914211 0 0 274995.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059711 1762 spectra_filtered.mgf *..* :181 181 -1 0 464.278 -1 0.914099 0 0 462268.0 1110200.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1762 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.31463 4 0 0.000610352 464.277 0 CCMSLIB00010059355 1636 spectra_filtered.mgf *..* :3241 3241 -1 0 452.278 -1 0.912968 0 0 9166.14 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010063945 1002 spectra_filtered.mgf *..* :2603 2603 -1 0 137.036 -1 0.912927 0 0 13576800.0 1097700.0 Urocanic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1002 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 3.56316 3 0 0.000488281 137.036 0 CCMSLIB00006118783 1187 spectra_filtered.mgf *..* :276 276 -1 0 688.492 -1 0.912804 0 0 4730040.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 11 0 0.000793457 688.493 0 CCMSLIB00010059474 1794 spectra_filtered.mgf *..* :120 120 -1 0 450.262 -1 0.912776 0 0 401285.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059272 1761 spectra_filtered.mgf *..* :244 244 -1 0 478.293 -1 0.912326 0 0 1642890.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059434 1002 spectra_filtered.mgf *..* :2602 2602 -1 0 137.036 -1 0.912254 0 0 14648200.0 1097700.0 Urocanic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1002 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 3.56316 3 0 0.000488281 137.036 0 CCMSLIB00006118781 1051 spectra_filtered.mgf *..* :5145 5145 -1 0 103.04 -1 0.912207 0 0 1841120.0 1068900.0 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1051 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 0.0 4 0 0.0 103.04 0 CCMSLIB00006124756 444 spectra_filtered.mgf *..* :210 210 -1 0 688.492 -1 0.911961 0 0 7232370.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059392 1636 spectra_filtered.mgf *..* :4375 4375 -1 0 452.278 -1 0.911833 0 0 35233.9 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 4 0 9.15527e-05 452.278 0 CCMSLIB00010065956 1761 spectra_filtered.mgf *..* :126 126 -1 0 478.293 -1 0.911819 0 0 2230250.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059280 1636 spectra_filtered.mgf *..* :14139 14139 -1 0 452.278 -1 0.911544 0 0 5329.18 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010084601 444 spectra_filtered.mgf *..* :428 428 -1 0 688.492 -1 0.911503 0 0 2491910.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059678 439 spectra_filtered.mgf *..* :328 328 -1 0 686.476 -1 0.911458 0 0 5117780.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 6 0 0.000183105 686.476 0 CCMSLIB00010059541 1636 spectra_filtered.mgf *..* :1087 1087 -1 0 452.278 -1 0.911156 0 0 5397.43 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010060568 444 spectra_filtered.mgf *..* :558 558 -1 0 688.492 -1 0.911124 0 0 4378640.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059850 1636 spectra_filtered.mgf *..* :14483 14483 -1 0 452.278 -1 0.910281 0 0 16819.9 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010085259 1761 spectra_filtered.mgf *..* :460 460 -1 0 478.293 -1 0.910218 0 0 1785360.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059719 439 spectra_filtered.mgf *..* :78 78 -1 0 686.476 -1 0.909945 0 0 6671520.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059215 439 spectra_filtered.mgf *..* :484 484 -1 0 686.476 -1 0.909877 0 0 1890100.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 6 0 0.000183105 686.476 0 CCMSLIB00010059750 439 spectra_filtered.mgf *..* :264 264 -1 0 686.476 -1 0.909736 0 0 3324750.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059459 439 spectra_filtered.mgf *..* :548 548 -1 0 686.476 -1 0.90973 0 0 4654330.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059837 439 spectra_filtered.mgf *..* :202 202 -1 0 686.476 -1 0.90968 0 0 7402810.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059381 439 spectra_filtered.mgf *..* :416 416 -1 0 686.476 -1 0.909649 0 0 6999140.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059663 439 spectra_filtered.mgf *..* :140 140 -1 0 686.476 -1 0.909545 0 0 4160050.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059301 439 spectra_filtered.mgf *..* :370 370 -1 0 686.476 -1 0.909501 0 0 10233400.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059599 444 spectra_filtered.mgf *..* :336 336 -1 0 688.492 -1 0.90929 0 0 5091270.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059551 1636 spectra_filtered.mgf *..* :11401 11401 -1 0 452.278 -1 0.909177 0 0 35196.7 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010079316 439 spectra_filtered.mgf *..* :34 34 -1 0 686.476 -1 0.908749 0 0 14614900.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059154 1186 spectra_filtered.mgf *..* :33 33 -1 0 686.476 -1 0.908149 0 0 4485180.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059153 1768 spectra_filtered.mgf *..* :68 68 -1 0 452.278 -1 0.907622 0 0 319071.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010059200 1636 spectra_filtered.mgf *..* :67 67 -1 0 452.278 -1 0.907305 0 0 187429.0 2764000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1636 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010059199 1186 spectra_filtered.mgf *..* :369 369 -1 0 686.476 -1 0.906537 0 0 4291270.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059597 1186 spectra_filtered.mgf *..* :201 201 -1 0 686.476 -1 0.905226 0 0 3284310.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059380 1169 spectra_filtered.mgf *..* :103 103 -1 0 742.539 -1 0.905142 0 0 12088400.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059250 1784 spectra_filtered.mgf *..* :68 68 -1 0 452.278 -1 0.904979 0 0 319071.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 5 0 0.000274658 452.278 0 CCMSLIB00010059200 444 spectra_filtered.mgf *..* :12167 24166 -1 0 688.486 -1 0.904496 0 0 16984.0 7928000.0 Massbank:LQB00559 PE 32:1 M-H MASSBANK temp/spectra_filtered.mgf444 -1 MASSBANK.mgf 8.06727 10 0 0.0055542 688.492 0 CCMSLIB00005737718 444 spectra_filtered.mgf *..* :11908 23907 -1 0 688.486 -1 0.904496 0 0 16984.0 7928000.0 Massbank:LQB00173 PE 32:1 M-H MASSBANK temp/spectra_filtered.mgf444 -1 MASSBANK.mgf 8.06727 10 0 0.0055542 688.492 0 CCMSLIB00005737459 1169 spectra_filtered.mgf *..* :389 389 -1 0 742.539 -1 0.904421 0 0 10242200.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059627 1169 spectra_filtered.mgf *..* :221 221 -1 0 742.539 -1 0.904225 0 0 7314580.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059405 1169 spectra_filtered.mgf *..* :437 437 -1 0 742.539 -1 0.90374 0 0 6950090.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059689 1169 spectra_filtered.mgf *..* :569 569 -1 0 742.539 -1 0.903502 0 0 5154950.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059866 1186 spectra_filtered.mgf *..* :77 77 -1 0 686.476 -1 0.903318 0 0 2984810.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059214 1169 spectra_filtered.mgf *..* :289 289 -1 0 742.539 -1 0.903229 0 0 5064870.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059491 1186 spectra_filtered.mgf *..* :547 547 -1 0 686.476 -1 0.902851 0 0 2133640.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059835 1186 spectra_filtered.mgf *..* :327 327 -1 0 686.476 -1 0.902654 0 0 2230840.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059540 1169 spectra_filtered.mgf *..* :505 505 -1 0 742.539 -1 0.902131 0 0 5043780.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059780 1187 spectra_filtered.mgf *..* :152 152 -1 0 688.492 -1 0.901909 0 0 5267720.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 10 0 0.000793457 688.493 0 CCMSLIB00010059320 1768 spectra_filtered.mgf *..* :7 7 -1 0 452.278 -1 0.901549 0 0 2463780.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010059119 1768 spectra_filtered.mgf *..* :359 359 -1 0 452.278 -1 0.901125 0 0 1106940.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010059584 1761 spectra_filtered.mgf *..* :458 458 -1 0 478.293 -1 0.900603 0 0 13695000.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059717 1794 spectra_filtered.mgf *..* :302 302 -1 0 450.262 -1 0.900134 0 0 2250610.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059507 1794 spectra_filtered.mgf *..* :2 2 -1 0 450.262 -1 0.899929 0 0 1008310.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059114 1794 spectra_filtered.mgf *..* :519 519 -1 0 450.262 -1 0.899765 0 0 721505.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059798 1169 spectra_filtered.mgf *..* :55 55 -1 0 742.539 -1 0.899416 0 0 5345540.0 723500.0 PE(18:1/18:1); [M-H]- C41H77N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1169 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.246594 3 0 0.000183105 742.539 0 CCMSLIB00010059182 1794 spectra_filtered.mgf *..* :174 174 -1 0 450.262 -1 0.89929 0 0 1955600.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059346 1794 spectra_filtered.mgf *..* :516 516 -1 0 450.262 -1 0.899199 0 0 2144860.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059794 1794 spectra_filtered.mgf *..* :450 450 -1 0 450.262 -1 0.899143 0 0 1235450.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059706 1761 spectra_filtered.mgf *..* :124 124 -1 0 478.293 -1 0.898997 0 0 11489900.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059277 1794 spectra_filtered.mgf *..* :116 116 -1 0 450.262 -1 0.898831 0 0 1283540.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059267 1784 spectra_filtered.mgf *..* :7 7 -1 0 452.278 -1 0.898433 0 0 2463780.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010059119 1784 spectra_filtered.mgf *..* :359 359 -1 0 452.278 -1 0.897994 0 0 1106940.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010059584 1971 spectra_filtered.mgf *..* :4280 4280 -1 0 117.019 -1 0.897655 0 0 13964400.0 5286000.0 Succinic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122867 1761 spectra_filtered.mgf *..* :6 6 -1 0 478.293 -1 0.89742 0 0 9390880.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059118 1761 spectra_filtered.mgf *..* :524 524 -1 0 478.293 -1 0.897118 0 0 7737170.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059805 1761 spectra_filtered.mgf *..* :358 358 -1 0 478.293 -1 0.8971 0 0 7911180.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059583 1971 spectra_filtered.mgf *..* :4277 4277 -1 0 117.019 -1 0.896693 0 0 12809500.0 5286000.0 Succinic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122861 1761 spectra_filtered.mgf *..* :242 242 -1 0 478.293 -1 0.896532 0 0 8576440.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059431 1761 spectra_filtered.mgf *..* :310 310 -1 0 478.293 -1 0.896466 0 0 7027060.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059518 1186 spectra_filtered.mgf *..* :263 263 -1 0 686.476 -1 0.896272 0 0 1520730.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059458 1761 spectra_filtered.mgf *..* :184 184 -1 0 478.293 -1 0.896078 0 0 4443460.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059358 1971 spectra_filtered.mgf *..* :4279 4279 -1 0 117.019 -1 0.895989 0 0 14136300.0 5286000.0 Succinic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122865 1761 spectra_filtered.mgf *..* :404 404 -1 0 478.293 -1 0.895929 0 0 4366890.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059647 1971 spectra_filtered.mgf *..* :4278 4278 -1 0 117.019 -1 0.895719 0 0 14287800.0 5286000.0 Succinic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122863 1761 spectra_filtered.mgf *..* :66 66 -1 0 478.293 -1 0.895604 0 0 4034470.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 6 0 0.000701904 478.294 0 CCMSLIB00010059197 1186 spectra_filtered.mgf *..* :139 139 -1 0 686.476 -1 0.895433 0 0 1914670.0 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 4 0 6.10352e-05 686.476 0 CCMSLIB00010059297 1187 spectra_filtered.mgf *..* :427 427 -1 0 688.492 -1 0.895331 0 0 893636.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010059677 1761 spectra_filtered.mgf *..* :525 525 -1 0 478.293 -1 0.895041 0 0 2322800.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 5 0 0.000701904 478.294 0 CCMSLIB00010059806 444 spectra_filtered.mgf *..* :90 90 -1 0 688.492 -1 0.893358 0 0 9489140.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059230 1187 spectra_filtered.mgf *..* :496 496 -1 0 688.492 -1 0.893332 0 0 4491780.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 10 0 0.000793457 688.493 0 CCMSLIB00010059767 1171 spectra_filtered.mgf *..* :470 470 -1 0 719.486 -1 0.892211 0 0 1072820.0 16759000.0 PG(16:0/16:1); [M-H]- C38H72O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1171 -1 PNNL-LIPIDS-NEGATIVE.mgf 2.29045 10 0 0.00164795 719.488 0 CCMSLIB00010059732 1794 spectra_filtered.mgf *..* :236 236 -1 0 450.262 -1 0.892185 0 0 518868.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059424 1781 spectra_filtered.mgf *..* :181 181 -1 0 464.278 -1 0.891641 0 0 462268.0 2722000.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1781 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.31463 4 0 0.000610352 464.277 0 CCMSLIB00010059355 1187 spectra_filtered.mgf *..* :209 209 -1 0 688.492 -1 0.891616 0 0 3193190.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 10 0 0.000793457 688.493 0 CCMSLIB00010059390 1761 spectra_filtered.mgf *..* :1723 4009 -1 0 478.294 -1 0.891406 0 0 415485.0 10959000.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1761 -1 GNPS-NIST14-MATCHES.mgf 0.638051 5 0 0.000305176 478.294 0 CCMSLIB00003138496 2132 spectra_filtered.mgf *..* :15186 27185 -1 0 117.019 -1 0.891159 0 0 113.56 760700.0 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid M-H MASSBANK temp/spectra_filtered.mgf2132 -1 MASSBANK.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00005740737 2132 spectra_filtered.mgf *..* :7070 7068 -1 0 117.019 -1 0.890959 0 0 1244.0 760700.0 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid [M+H] RESPECT temp/spectra_filtered.mgf2132 -1 RESPECT.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00000222672 444 spectra_filtered.mgf *..* :276 276 -1 0 688.492 -1 0.890895 0 0 4730040.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 10 0 0.000427246 688.492 0 CCMSLIB00010059474 1354 spectra_filtered.mgf *..* :515 707 -1 0 389.099 -1 0.890755 0 0 3057270.0 19408000.0 Alfa_hydroxy_hippuric_acid 2M-H GNPS-NUTRI-METAB-FEM-NEG temp/spectra_filtered.mgf1354 -1 GNPS-NUTRI-METAB-FEM-NEG.mgf 16.7059 3 0 0.00650024 389.105 0 CCMSLIB00006676472 1794 spectra_filtered.mgf *..* :119 119 -1 0 450.262 -1 0.890577 0 0 231547.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 4 0 0.000396729 450.262 0 CCMSLIB00010059271 1761 spectra_filtered.mgf *..* :311 311 -1 0 478.293 -1 0.890426 0 0 1320180.0 10959000.0 PE(18:1/0:0); [M-H]- C23H45N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1761 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.46752 5 0 0.000701904 478.294 0 CCMSLIB00010059519 1187 spectra_filtered.mgf *..* :2917 2917 -1 0 688.492 -1 0.888471 0 0 17058.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010063390 1768 spectra_filtered.mgf *..* :1653 3239 -1 0 452.279 -1 0.888416 0 0 1721320.0 5885700.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1768 -1 GNPS-NIST14-MATCHES.mgf 1.95678 7 0 0.00088501 452.278 0 CCMSLIB00003137726 1768 spectra_filtered.mgf *..* :13299 13299 -1 0 452.278 -1 0.888144 0 0 28011.7 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010082966 1794 spectra_filtered.mgf *..* :177 177 -1 0 450.262 -1 0.888032 0 0 480686.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 3 0 0.000396729 450.262 0 CCMSLIB00010059350 1971 spectra_filtered.mgf *..* :4281 4281 -1 0 117.019 -1 0.887887 0 0 10308300.0 5286000.0 Succinic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf1971 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122869 1187 spectra_filtered.mgf *..* :557 557 -1 0 688.492 -1 0.887559 0 0 1976640.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010059848 1784 spectra_filtered.mgf *..* :13299 13299 -1 0 452.278 -1 0.886815 0 0 28011.7 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010082966 1187 spectra_filtered.mgf *..* :335 335 -1 0 688.492 -1 0.886041 0 0 2274780.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010059550 1354 spectra_filtered.mgf *..* :530 701 -1 0 389.099 -1 0.885861 0 0 2870800.0 19408000.0 Alfa_hydroxy_hippuric_acid 2M-H GNPS-NUTRI-METAB-FEM-NEG temp/spectra_filtered.mgf1354 -1 GNPS-NUTRI-METAB-FEM-NEG.mgf 16.7059 3 0 0.00650024 389.105 0 CCMSLIB00006676466 1794 spectra_filtered.mgf *..* :301 301 -1 0 450.262 -1 0.885528 0 0 1458420.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059506 1784 spectra_filtered.mgf *..* :1653 3239 -1 0 452.279 -1 0.885461 0 0 1721320.0 13846000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1784 -1 GNPS-NIST14-MATCHES.mgf 1.55193 7 0 0.000701904 452.278 0 CCMSLIB00003137726 1768 spectra_filtered.mgf *..* :13641 13641 -1 0 452.278 -1 0.884728 0 0 7575.31 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010083629 1167 spectra_filtered.mgf *..* :12221 24220 -1 0 747.514 -1 0.88431 0 0 185634.0 1258000.0 Massbank:LQB00241 PG 34:1 M-H MASSBANK temp/spectra_filtered.mgf1167 -1 MASSBANK.mgf 4.08254 8 0 0.00305176 747.517 0 CCMSLIB00005737772 1167 spectra_filtered.mgf *..* :12280 24279 -1 0 747.514 -1 0.88431 0 0 185634.0 1258000.0 Massbank:LQB00627 PG 34:1 M-H MASSBANK temp/spectra_filtered.mgf1167 -1 MASSBANK.mgf 4.08254 8 0 0.00305176 747.517 0 CCMSLIB00005737831 1167 spectra_filtered.mgf *..* :418 418 -1 0 747.518 -1 0.884102 0 0 12653200.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059665 1187 spectra_filtered.mgf *..* :11971 11971 -1 0 688.492 -1 0.883995 0 0 2458.72 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 6 0 0.000793457 688.493 0 CCMSLIB00010080406 1794 spectra_filtered.mgf *..* :173 173 -1 0 450.262 -1 0.883756 0 0 1263770.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 6 0 0.000396729 450.262 0 CCMSLIB00010059345 1167 spectra_filtered.mgf *..* :480 480 -1 0 747.518 -1 0.883692 0 0 12633800.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059745 1167 spectra_filtered.mgf *..* :80 80 -1 0 747.518 -1 0.883517 0 0 11023000.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059218 1167 spectra_filtered.mgf *..* :260 260 -1 0 747.518 -1 0.882935 0 0 10352700.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059454 1167 spectra_filtered.mgf *..* :138 138 -1 0 747.518 -1 0.882507 0 0 8687920.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059296 1354 spectra_filtered.mgf *..* :522 698 -1 0 389.099 -1 0.882195 0 0 3141620.0 19408000.0 Alfa_hydroxy_hippuric_acid 2M-H GNPS-NUTRI-METAB-FEM-NEG temp/spectra_filtered.mgf1354 -1 GNPS-NUTRI-METAB-FEM-NEG.mgf 16.7059 3 0 0.00650024 389.105 0 CCMSLIB00006676463 1186 spectra_filtered.mgf *..* :11759 11759 -1 0 686.476 -1 0.882079 0 0 4395.83 692000.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1186 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0889108 3 0 6.10352e-05 686.476 0 CCMSLIB00010079994 1167 spectra_filtered.mgf *..* :374 374 -1 0 747.518 -1 0.881764 0 0 8618910.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059607 1167 spectra_filtered.mgf *..* :326 326 -1 0 747.518 -1 0.881755 0 0 5561290.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059538 1167 spectra_filtered.mgf *..* :200 200 -1 0 747.518 -1 0.88153 0 0 6826470.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059379 1794 spectra_filtered.mgf *..* :1 1 -1 0 450.262 -1 0.881176 0 0 692728.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 4 0 0.000396729 450.262 0 CCMSLIB00010059112 1768 spectra_filtered.mgf *..* :12417 12417 -1 0 452.278 -1 0.880921 0 0 441149.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 4 0 9.15527e-05 452.278 0 CCMSLIB00010081267 439 spectra_filtered.mgf *..* :415 415 -1 0 686.476 -1 0.880849 0 0 2489590.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059661 1794 spectra_filtered.mgf *..* :449 449 -1 0 450.262 -1 0.880684 0 0 832357.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059705 1794 spectra_filtered.mgf *..* :115 115 -1 0 450.262 -1 0.880214 0 0 869636.0 20497000.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1794 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.881106 5 0 0.000396729 450.262 0 CCMSLIB00010059265 1768 spectra_filtered.mgf *..* :11401 11401 -1 0 452.278 -1 0.879158 0 0 35196.7 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010079316 444 spectra_filtered.mgf *..* :427 427 -1 0 688.492 -1 0.879156 0 0 893636.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010059677 1171 spectra_filtered.mgf *..* :538 538 -1 0 719.486 -1 0.878691 0 0 208305.0 16759000.0 PG(16:0/16:1); [M-H]- C38H72O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1171 -1 PNNL-LIPIDS-NEGATIVE.mgf 2.29045 9 0 0.00164795 719.488 0 CCMSLIB00010059824 444 spectra_filtered.mgf *..* :152 152 -1 0 688.492 -1 0.878629 0 0 5267720.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 9 0 0.000427246 688.492 0 CCMSLIB00010059320 1784 spectra_filtered.mgf *..* :13641 13641 -1 0 452.278 -1 0.878573 0 0 7575.31 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 5 0 0.000274658 452.278 0 CCMSLIB00010083629 1768 spectra_filtered.mgf *..* :11397 11397 -1 0 452.278 -1 0.878254 0 0 18707.1 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 5 0 9.15527e-05 452.278 0 CCMSLIB00010079308 1784 spectra_filtered.mgf *..* :12417 12417 -1 0 452.278 -1 0.878075 0 0 441149.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 4 0 0.000274658 452.278 0 CCMSLIB00010081267 1354 spectra_filtered.mgf *..* :527 695 -1 0 389.099 -1 0.877767 0 0 3997790.0 19408000.0 Alfa_hydroxy_hippuric_acid 2M-H GNPS-NUTRI-METAB-FEM-NEG temp/spectra_filtered.mgf1354 -1 GNPS-NUTRI-METAB-FEM-NEG.mgf 16.7059 3 0 0.00650024 389.105 0 CCMSLIB00006676460 1187 spectra_filtered.mgf *..* :15371 15371 -1 0 688.492 -1 0.877379 0 0 16048.1 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010086987 1784 spectra_filtered.mgf *..* :11397 11397 -1 0 452.278 -1 0.876603 0 0 18707.1 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 5 0 0.000274658 452.278 0 CCMSLIB00010079308 444 spectra_filtered.mgf *..* :209 209 -1 0 688.492 -1 0.876463 0 0 3193190.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 9 0 0.000427246 688.492 0 CCMSLIB00010059390 1784 spectra_filtered.mgf *..* :11401 11401 -1 0 452.278 -1 0.876324 0 0 35196.7 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010079316 444 spectra_filtered.mgf *..* :11971 11971 -1 0 688.492 -1 0.87609 0 0 2458.72 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 6 0 0.000427246 688.492 0 CCMSLIB00010080406 1162 spectra_filtered.mgf *..* :11521 23520 -1 0 773.536 -1 0.874997 0 0 32075.0 997200.0 Massbank:LQB00261 PG 36:2 M-H MASSBANK temp/spectra_filtered.mgf1162 -1 MASSBANK.mgf 4.02411 7 0 0.00311279 773.533 0 CCMSLIB00005737072 1162 spectra_filtered.mgf *..* :12106 24105 -1 0 773.536 -1 0.874997 0 0 32075.0 997200.0 Massbank:LQB00647 PG 36:2 M-H MASSBANK temp/spectra_filtered.mgf1162 -1 MASSBANK.mgf 4.02411 7 0 0.00311279 773.533 0 CCMSLIB00005737657 439 spectra_filtered.mgf *..* :33 33 -1 0 686.476 -1 0.873675 0 0 4485180.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059153 1768 spectra_filtered.mgf *..* :12413 12413 -1 0 452.278 -1 0.872323 0 0 21990.2 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 6 0 9.15527e-05 452.278 0 CCMSLIB00010081259 439 spectra_filtered.mgf *..* :369 369 -1 0 686.476 -1 0.872284 0 0 4291270.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059597 1174 spectra_filtered.mgf *..* :11609 23608 -1 0 714.508 -1 0.872076 0 0 6503.0 5263000.0 Massbank:LQB00571 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf1174 -1 MASSBANK.mgf 0.256268 8 0 0.000183105 714.508 0 CCMSLIB00005737160 1174 spectra_filtered.mgf *..* :11260 23259 -1 0 714.508 -1 0.872076 0 0 6503.0 5263000.0 Massbank:LQB00185 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf1174 -1 MASSBANK.mgf 0.256268 8 0 0.000183105 714.508 0 CCMSLIB00005736811 1187 spectra_filtered.mgf *..* :8179 8179 -1 0 688.492 -1 0.871897 0 0 6699.21 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 8 0 0.000793457 688.493 0 CCMSLIB00010073271 1768 spectra_filtered.mgf *..* :15231 15231 -1 0 452.278 -1 0.871837 0 0 9679.85 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010086725 444 spectra_filtered.mgf *..* :557 557 -1 0 688.492 -1 0.87149 0 0 1976640.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010059848 439 spectra_filtered.mgf *..* :201 201 -1 0 686.476 -1 0.871274 0 0 3284310.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059380 1784 spectra_filtered.mgf *..* :12413 12413 -1 0 452.278 -1 0.871248 0 0 21990.2 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 6 0 0.000274658 452.278 0 CCMSLIB00010081259 439 spectra_filtered.mgf *..* :327 327 -1 0 686.476 -1 0.8708 0 0 2230840.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 5 0 0.000183105 686.476 0 CCMSLIB00010059540 1768 spectra_filtered.mgf *..* :11867 11867 -1 0 452.278 -1 0.870548 0 0 15188.6 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010080200 1768 spectra_filtered.mgf *..* :15481 15481 -1 0 452.278 -1 0.870362 0 0 9277.31 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010087200 437 spectra_filtered.mgf *..* :11260 23259 -1 0 714.508 -1 0.870112 0 0 6503.0 9133000.0 Massbank:LQB00185 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf437 -1 MASSBANK.mgf 0.854226 8 0 0.000610352 714.507 0 CCMSLIB00005736811 437 spectra_filtered.mgf *..* :11609 23608 -1 0 714.508 -1 0.870112 0 0 6503.0 9133000.0 Massbank:LQB00571 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf437 -1 MASSBANK.mgf 0.854226 8 0 0.000610352 714.507 0 CCMSLIB00005737160 1768 spectra_filtered.mgf *..* :8655 8655 -1 0 452.278 -1 0.869956 0 0 24029.7 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010074150 1768 spectra_filtered.mgf *..* :67 67 -1 0 452.278 -1 0.869788 0 0 187429.0 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010059199 444 spectra_filtered.mgf *..* :335 335 -1 0 688.492 -1 0.869626 0 0 2274780.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010059550 1768 spectra_filtered.mgf *..* :9043 9043 -1 0 452.278 -1 0.869603 0 0 10143.9 5885700.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1768 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.202426 3 0 9.15527e-05 452.278 0 CCMSLIB00010074888 439 spectra_filtered.mgf *..* :77 77 -1 0 686.476 -1 0.869354 0 0 2984810.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059214 439 spectra_filtered.mgf *..* :547 547 -1 0 686.476 -1 0.869098 0 0 2133640.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059835 1187 spectra_filtered.mgf *..* :89 89 -1 0 688.492 -1 0.869069 0 0 4016720.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010059229 437 spectra_filtered.mgf *..* :1423 144 -1 0 714.506 -1 0.869014 0 0 33267.2 9133000.0 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-IOBA-NHC temp/spectra_filtered.mgf437 -1 GNPS-IOBA-NHC.mgf 1.96473 9 0 0.00140381 714.507 0 CCMSLIB00005724207 444 spectra_filtered.mgf *..* :496 496 -1 0 688.492 -1 0.86899 0 0 4491780.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 9 0 0.000427246 688.492 0 CCMSLIB00010059767 2132 spectra_filtered.mgf *..* :23152 23598 -1 0 117.019 -1 0.868856 0 0 3907340.0 760700.0 succinic acid CollisionEnergy:205060 M-H BERKELEY-LAB temp/spectra_filtered.mgf2132 -1 BERKELEY-LAB.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00010125588 1784 spectra_filtered.mgf *..* :15231 15231 -1 0 452.278 -1 0.86862 0 0 9679.85 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010086725 437 spectra_filtered.mgf *..* :11555 11555 -1 0 714.507 -1 0.867799 0 0 7492.44 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 6 0 0.000366211 714.507 0 CCMSLIB00010079606 1784 spectra_filtered.mgf *..* :11867 11867 -1 0 452.278 -1 0.867458 0 0 15188.6 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010080200 1784 spectra_filtered.mgf *..* :15481 15481 -1 0 452.278 -1 0.867165 0 0 9277.31 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010087200 1784 spectra_filtered.mgf *..* :8655 8655 -1 0 452.278 -1 0.867107 0 0 24029.7 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010074150 1784 spectra_filtered.mgf *..* :3241 3241 -1 0 452.278 -1 0.866949 0 0 9166.14 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 4 0 0.000274658 452.278 0 CCMSLIB00010063945 1784 spectra_filtered.mgf *..* :67 67 -1 0 452.278 -1 0.86664 0 0 187429.0 13846000.0 PE(16:0/0:0); [M-H]- C21H43N1O7P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1784 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.607277 3 0 0.000274658 452.278 0 CCMSLIB00010059199 1174 spectra_filtered.mgf *..* :11555 11555 -1 0 714.507 -1 0.866192 0 0 7492.44 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 5 0 0.000793457 714.508 0 CCMSLIB00010079606 444 spectra_filtered.mgf *..* :2917 2917 -1 0 688.492 -1 0.866075 0 0 17058.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010063390 1187 spectra_filtered.mgf *..* :275 275 -1 0 688.492 -1 0.86571 0 0 2168340.0 13432000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1187 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.15246 9 0 0.000793457 688.493 0 CCMSLIB00010059473 2584 spectra_filtered.mgf *..* :6726 6724 -1 0 606.074 -1 0.865204 0 0 1760.0 1884000.0 ReSpect:PT203690 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose|[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme [M+H] RESPECT temp/spectra_filtered.mgf2584 -1 RESPECT.mgf 0.402823 7 0 0.000244141 606.074 0 CCMSLIB00000222001 2584 spectra_filtered.mgf *..* :30378 42377 -1 0 606.074 -1 0.865138 0 0 5932.2 1884000.0 Massbank:PT203690 [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|UDP-N-acetylgala M+H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 7 0 0.000244141 606.074 0 CCMSLIB00005755929 2584 spectra_filtered.mgf *..* :23742 35741 -1 0 606.074 -1 0.865138 0 0 5932.2 1884000.0 Massbank:PR100618 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose M-H MASSBANK temp/spectra_filtered.mgf2584 -1 MASSBANK.mgf 0.402823 7 0 0.000244141 606.074 0 CCMSLIB00005749293 1169 spectra_filtered.mgf *..* :1522 147 -1 0 742.537 -1 0.863189 0 0 28155.7 723500.0 PE(18:1_18:1) - (2-aminoethoxy)[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-IOBA-NHC temp/spectra_filtered.mgf1169 -1 GNPS-IOBA-NHC.mgf 2.46594 4 0 0.00183105 742.539 0 CCMSLIB00005724210 439 spectra_filtered.mgf *..* :263 263 -1 0 686.476 -1 0.862696 0 0 1520730.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059458 898 spectra_filtered.mgf *..* :11555 11555 -1 0 714.507 -1 0.862504 0 0 7492.44 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010079606 2132 spectra_filtered.mgf *..* :3888 3888 -1 0 117.019 -1 0.862198 0 0 2740060.0 760700.0 Methylmalonic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006121945 439 spectra_filtered.mgf *..* :139 139 -1 0 686.476 -1 0.861679 0 0 1914670.0 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010059297 1174 spectra_filtered.mgf *..* :1423 144 -1 0 714.506 -1 0.861188 0 0 33267.2 5263000.0 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-IOBA-NHC temp/spectra_filtered.mgf1174 -1 GNPS-IOBA-NHC.mgf 2.56269 9 0 0.00183105 714.508 0 CCMSLIB00005724207 898 spectra_filtered.mgf *..* :11260 23259 -1 0 714.508 -1 0.86034 0 0 6503.0 1633200.0 Massbank:LQB00185 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf898 -1 MASSBANK.mgf 1.36676 5 0 0.000976562 714.507 0 CCMSLIB00005736811 898 spectra_filtered.mgf *..* :11609 23608 -1 0 714.508 -1 0.86034 0 0 6503.0 1633200.0 Massbank:LQB00571 PE 34:2 M-H MASSBANK temp/spectra_filtered.mgf898 -1 MASSBANK.mgf 1.36676 5 0 0.000976562 714.507 0 CCMSLIB00005737160 1395 spectra_filtered.mgf *..* :13457 13457 -1 0 509.288 -1 0.860096 0 0 1639.99 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010083274 2132 spectra_filtered.mgf *..* :11827 12273 -1 0 117.019 -1 0.859951 0 0 4395270.0 760700.0 succinic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/spectra_filtered.mgf2132 -1 BERKELEY-LAB.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00010114261 1174 spectra_filtered.mgf *..* :560 560 -1 0 714.507 -1 0.859038 0 0 17606800.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 10 0 0.000793457 714.508 0 CCMSLIB00010059852 439 spectra_filtered.mgf *..* :11519 11519 -1 0 686.476 -1 0.8589 0 0 2250.75 1031100.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf439 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.266733 4 0 0.000183105 686.476 0 CCMSLIB00010079538 1174 spectra_filtered.mgf *..* :338 338 -1 0 714.507 -1 0.85733 0 0 16370300.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 10 0 0.000793457 714.508 0 CCMSLIB00010059554 898 spectra_filtered.mgf *..* :560 560 -1 0 714.507 -1 0.857258 0 0 17606800.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059852 444 spectra_filtered.mgf *..* :12153 12153 -1 0 688.492 -1 0.856773 0 0 3654.2 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 6 0 0.000427246 688.492 0 CCMSLIB00010080759 898 spectra_filtered.mgf *..* :338 338 -1 0 714.507 -1 0.855537 0 0 16370300.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059554 437 spectra_filtered.mgf *..* :560 560 -1 0 714.507 -1 0.855178 0 0 17606800.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 9 0 0.000366211 714.507 0 CCMSLIB00010059852 437 spectra_filtered.mgf *..* :338 338 -1 0 714.507 -1 0.8537 0 0 16370300.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 9 0 0.000366211 714.507 0 CCMSLIB00010059554 444 spectra_filtered.mgf *..* :15371 15371 -1 0 688.492 -1 0.853435 0 0 16048.1 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010086987 1174 spectra_filtered.mgf *..* :278 278 -1 0 714.507 -1 0.853051 0 0 16962300.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 10 0 0.000793457 714.508 0 CCMSLIB00010059477 1174 spectra_filtered.mgf *..* :154 154 -1 0 714.507 -1 0.852725 0 0 15860100.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 10 0 0.000793457 714.508 0 CCMSLIB00010059322 898 spectra_filtered.mgf *..* :278 278 -1 0 714.507 -1 0.851189 0 0 16962300.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059477 898 spectra_filtered.mgf *..* :380 380 -1 0 714.507 -1 0.851094 0 0 24731700.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 714.507 0 CCMSLIB00010059615 444 spectra_filtered.mgf *..* :12349 12349 -1 0 688.492 -1 0.850961 0 0 19247.7 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 3 0 0.000427246 688.492 0 CCMSLIB00010081137 898 spectra_filtered.mgf *..* :154 154 -1 0 714.507 -1 0.850725 0 0 15860100.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059322 444 spectra_filtered.mgf *..* :89 89 -1 0 688.492 -1 0.850205 0 0 4016720.0 7928000.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf444 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.620553 8 0 0.000427246 688.492 0 CCMSLIB00010059229 1174 spectra_filtered.mgf *..* :46 46 -1 0 714.507 -1 0.850105 0 0 19823800.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 10 0 0.000793457 714.508 0 CCMSLIB00010059169 898 spectra_filtered.mgf *..* :12551 12551 -1 0 714.507 -1 0.849782 0 0 13339.2 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010081522 1174 spectra_filtered.mgf *..* :426 426 -1 0 714.507 -1 0.849568 0 0 18931800.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 9 0 0.000793457 714.508 0 CCMSLIB00010059675 437 spectra_filtered.mgf *..* :278 278 -1 0 714.507 -1 0.849415 0 0 16962300.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 9 0 0.000366211 714.507 0 CCMSLIB00010059477 1174 spectra_filtered.mgf *..* :380 380 -1 0 714.507 -1 0.849349 0 0 24731700.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 8 0 0.000793457 714.508 0 CCMSLIB00010059615 437 spectra_filtered.mgf *..* :154 154 -1 0 714.507 -1 0.849336 0 0 15860100.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 9 0 0.000366211 714.507 0 CCMSLIB00010059322 898 spectra_filtered.mgf *..* :1423 144 -1 0 714.506 -1 0.849292 0 0 33267.2 1633200.0 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-IOBA-NHC temp/spectra_filtered.mgf898 -1 GNPS-IOBA-NHC.mgf 1.45219 5 0 0.0010376 714.507 0 CCMSLIB00005724207 898 spectra_filtered.mgf *..* :426 426 -1 0 714.507 -1 0.848984 0 0 18931800.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059675 898 spectra_filtered.mgf *..* :46 46 -1 0 714.507 -1 0.848726 0 0 19823800.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059169 898 spectra_filtered.mgf *..* :5717 5717 -1 0 714.507 -1 0.847923 0 0 1366.38 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010068501 1174 spectra_filtered.mgf *..* :12551 12551 -1 0 714.507 -1 0.847447 0 0 13339.2 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 4 0 0.000793457 714.508 0 CCMSLIB00010081522 1174 spectra_filtered.mgf *..* :5717 5717 -1 0 714.507 -1 0.846926 0 0 1366.38 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 4 0 0.000793457 714.508 0 CCMSLIB00010068501 1174 spectra_filtered.mgf *..* :92 92 -1 0 714.507 -1 0.845828 0 0 43950100.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 9 0 0.000793457 714.508 0 CCMSLIB00010059233 437 spectra_filtered.mgf *..* :46 46 -1 0 714.507 -1 0.845617 0 0 19823800.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 9 0 0.000366211 714.507 0 CCMSLIB00010059169 898 spectra_filtered.mgf *..* :92 92 -1 0 714.507 -1 0.845596 0 0 43950100.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 714.507 0 CCMSLIB00010059233 437 spectra_filtered.mgf *..* :12551 12551 -1 0 714.507 -1 0.845373 0 0 13339.2 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 4 0 0.000366211 714.507 0 CCMSLIB00010081522 437 spectra_filtered.mgf *..* :426 426 -1 0 714.507 -1 0.84537 0 0 18931800.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 8 0 0.000366211 714.507 0 CCMSLIB00010059675 437 spectra_filtered.mgf *..* :380 380 -1 0 714.507 -1 0.844185 0 0 24731700.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 7 0 0.000366211 714.507 0 CCMSLIB00010059615 437 spectra_filtered.mgf *..* :5717 5717 -1 0 714.507 -1 0.843869 0 0 1366.38 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 4 0 0.000366211 714.507 0 CCMSLIB00010068501 1162 spectra_filtered.mgf *..* :4876 4730 -1 0 773.537 -1 0.843852 0 0 3605.1 997200.0 Spectral Match to 1,2-Distearoyl-sn-glycero-3-phospho-L-serine from NIST14 M-H-NH3 GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1162 -1 GNPS-NIST14-MATCHES.mgf 5.28657 5 0 0.00408936 773.533 0 CCMSLIB00003139217 1169 spectra_filtered.mgf *..* :5551 1739 -1 0 742.537 -1 0.843257 0 0 51403.1 723500.0 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1169 -1 GNPS-NIST14-MATCHES.mgf 2.46594 3 0 0.00183105 742.539 0 CCMSLIB00003136226 898 spectra_filtered.mgf *..* :13019 13019 -1 0 714.507 -1 0.843192 0 0 7922.21 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010082425 437 spectra_filtered.mgf *..* :92 92 -1 0 714.507 -1 0.842091 0 0 43950100.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 8 0 0.000366211 714.507 0 CCMSLIB00010059233 1174 spectra_filtered.mgf *..* :13019 13019 -1 0 714.507 -1 0.84151 0 0 7922.21 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 4 0 0.000793457 714.508 0 CCMSLIB00010082425 1174 spectra_filtered.mgf *..* :2927 2927 -1 0 714.507 -1 0.84013 0 0 30986.8 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 7 0 0.000793457 714.508 0 CCMSLIB00010063407 1176 spectra_filtered.mgf *..* :8407 8407 -1 0 728.523 -1 0.839462 0 0 7414.43 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010073685 437 spectra_filtered.mgf *..* :2927 2927 -1 0 714.507 -1 0.839411 0 0 30986.8 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 7 0 0.000366211 714.507 0 CCMSLIB00010063407 437 spectra_filtered.mgf *..* :13019 13019 -1 0 714.507 -1 0.839294 0 0 7922.21 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 4 0 0.000366211 714.507 0 CCMSLIB00010082425 1176 spectra_filtered.mgf *..* :7717 7717 -1 0 728.523 -1 0.838478 0 0 7439.28 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010072409 1395 spectra_filtered.mgf *..* :2385 2385 -1 0 509.288 -1 0.837118 0 0 6639.73 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010062502 1176 spectra_filtered.mgf *..* :5393 5393 -1 0 728.523 -1 0.83693 0 0 5819.85 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010067881 1174 spectra_filtered.mgf *..* :8769 8769 -1 0 714.507 -1 0.836554 0 0 25256.9 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 7 0 0.000793457 714.508 0 CCMSLIB00010074367 437 spectra_filtered.mgf *..* :8769 8769 -1 0 714.507 -1 0.836075 0 0 25256.9 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 7 0 0.000366211 714.507 0 CCMSLIB00010074367 2132 spectra_filtered.mgf *..* :4272 4272 -1 0 117.019 -1 0.835196 0 0 18351200.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122849 1395 spectra_filtered.mgf *..* :11391 11391 -1 0 509.288 -1 0.835082 0 0 1421.79 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010079297 1174 spectra_filtered.mgf *..* :8301 8301 -1 0 714.507 -1 0.832868 0 0 2264.18 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 5 0 0.000793457 714.508 0 CCMSLIB00010073493 2132 spectra_filtered.mgf *..* :4274 4274 -1 0 117.019 -1 0.83279 0 0 22489800.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122854 1395 spectra_filtered.mgf *..* :11647 11647 -1 0 509.288 -1 0.832314 0 0 6145.95 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010079783 2132 spectra_filtered.mgf *..* :3887 3887 -1 0 117.019 -1 0.831395 0 0 3521330.0 760700.0 Methylmalonic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006121943 1176 spectra_filtered.mgf *..* :214 214 -1 0 728.523 -1 0.829564 0 0 4325610.0 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 6 0 0.0 728.523 0 CCMSLIB00010059397 437 spectra_filtered.mgf *..* :8301 8301 -1 0 714.507 -1 0.82901 0 0 2264.18 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 5 0 0.000366211 714.507 0 CCMSLIB00010073493 2132 spectra_filtered.mgf *..* :4276 4276 -1 0 117.019 -1 0.828316 0 0 20672000.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122859 1174 spectra_filtered.mgf *..* :12777 12777 -1 0 714.507 -1 0.827422 0 0 12888.0 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 5 0 0.000793457 714.508 0 CCMSLIB00010081960 2132 spectra_filtered.mgf *..* :4275 4275 -1 0 117.019 -1 0.826473 0 0 23549300.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122857 898 spectra_filtered.mgf *..* :8301 8301 -1 0 714.507 -1 0.826245 0 0 2264.18 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010073493 2132 spectra_filtered.mgf *..* :4273 4273 -1 0 117.019 -1 0.825991 0 0 21522300.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006122852 2542 spectra_filtered.mgf *..* :35 35 -1 0 146.046 -1 0.825898 0 0 34204100.0 2747000.0 D-(-)-Glutamic acid - 30.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2542 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006112588 1176 spectra_filtered.mgf *..* :7339 7339 -1 0 728.523 -1 0.825424 0 0 5997.77 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010071663 437 spectra_filtered.mgf *..* :12777 12777 -1 0 714.507 -1 0.825147 0 0 12888.0 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 5 0 0.000366211 714.507 0 CCMSLIB00010081960 898 spectra_filtered.mgf *..* :2927 2927 -1 0 714.507 -1 0.824789 0 0 30986.8 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 714.507 0 CCMSLIB00010063407 898 spectra_filtered.mgf *..* :8769 8769 -1 0 714.507 -1 0.823609 0 0 25256.9 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 714.507 0 CCMSLIB00010074367 1176 spectra_filtered.mgf *..* :5621 5621 -1 0 728.523 -1 0.822818 0 0 5975.01 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010068317 437 spectra_filtered.mgf *..* :15377 15377 -1 0 714.507 -1 0.821428 0 0 10796.7 9133000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf437 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.512537 7 0 0.000366211 714.507 0 CCMSLIB00010086999 898 spectra_filtered.mgf *..* :12777 12777 -1 0 714.507 -1 0.821038 0 0 12888.0 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010081960 1395 spectra_filtered.mgf *..* :2199 2199 -1 0 509.288 -1 0.820266 0 0 5307.65 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010062206 1165 spectra_filtered.mgf *..* :366 366 -1 0 745.502 -1 0.819906 0 0 1679600.0 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 9 0 0.000671387 745.503 0 CCMSLIB00010059593 2132 spectra_filtered.mgf *..* :3886 3886 -1 0 117.019 -1 0.819799 0 0 4218570.0 760700.0 Methylmalonic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006121941 1395 spectra_filtered.mgf *..* :11385 11385 -1 0 509.288 -1 0.818219 0 0 898.068 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010079285 1174 spectra_filtered.mgf *..* :15377 15377 -1 0 714.507 -1 0.818088 0 0 10796.7 5263000.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1174 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.1105 6 0 0.000793457 714.508 0 CCMSLIB00010086999 1165 spectra_filtered.mgf *..* :20 20 -1 0 745.502 -1 0.815875 0 0 3732620.0 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 9 0 0.000671387 745.503 0 CCMSLIB00010059136 1162 spectra_filtered.mgf *..* :4125 1551 -1 0 773.532 -1 0.813854 0 0 9329.71 997200.0 Spectral Match to 1,2-Distearoyl-sn-glycero-3-phospho-L-serine from NIST14 M-H-NH3 GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1162 -1 GNPS-NIST14-MATCHES.mgf 1.18357 5 0 0.000915527 773.533 0 CCMSLIB00003136038 1162 spectra_filtered.mgf *..* :7847 7847 -1 0 773.533 -1 0.813824 0 0 2896.97 997200.0 PG(18:1/18:1); [M-H]- C42H78O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1162 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.157809 5 0 0.00012207 773.533 0 CCMSLIB00010072646 2542 spectra_filtered.mgf *..* :3340 54464 -1 0 146.046 -1 0.813027 0 0 217.4 2747000.0 GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2542 -1 MONA.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006683493 1176 spectra_filtered.mgf *..* :50 50 -1 0 728.523 -1 0.810745 0 0 4296190.0 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 6 0 0.0 728.523 0 CCMSLIB00010059176 1180 spectra_filtered.mgf *..* :11468 23467 -1 0 716.524 -1 0.810035 0 0 97835.0 1234800.0 Massbank:LQB00175 PE 34:1 M-H MASSBANK temp/spectra_filtered.mgf1180 -1 MASSBANK.mgf 2.04437 7 0 0.00146484 716.523 0 CCMSLIB00005737019 1180 spectra_filtered.mgf *..* :11813 23812 -1 0 716.524 -1 0.810035 0 0 97835.0 1234800.0 Massbank:LQB00561 PE 34:1 M-H MASSBANK temp/spectra_filtered.mgf1180 -1 MASSBANK.mgf 2.04437 7 0 0.00146484 716.523 0 CCMSLIB00005737364 1180 spectra_filtered.mgf *..* :162 162 -1 0 716.523 -1 0.809312 0 0 29523600.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 7 0 0.000488281 716.523 0 CCMSLIB00010059332 1180 spectra_filtered.mgf *..* :568 568 -1 0 716.523 -1 0.809276 0 0 18816200.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 7 0 0.000488281 716.523 0 CCMSLIB00010059864 898 spectra_filtered.mgf *..* :7869 7869 -1 0 714.507 -1 0.808971 0 0 11777.2 1633200.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf898 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 3 0 0.0 714.507 0 CCMSLIB00010072687 556 spectra_filtered.mgf *..* :25149 43612 -1 0 265.145 -1 0.808652 0 0 160.25 493400.0 zinniol [M-H]- MONA temp/spectra_filtered.mgf556 -1 MONA.mgf 9.09272 3 0 0.00241089 265.147 0 CCMSLIB00004716212 1180 spectra_filtered.mgf *..* :220 220 -1 0 716.523 -1 0.808504 0 0 34577200.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 7 0 0.000488281 716.523 0 CCMSLIB00010059404 1180 spectra_filtered.mgf *..* :504 504 -1 0 716.523 -1 0.807841 0 0 19028000.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 6 0 0.000488281 716.523 0 CCMSLIB00010059779 1180 spectra_filtered.mgf *..* :288 288 -1 0 716.523 -1 0.80696 0 0 35342600.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 6 0 0.000488281 716.523 0 CCMSLIB00010059490 1180 spectra_filtered.mgf *..* :346 346 -1 0 716.523 -1 0.806947 0 0 25149400.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 7 0 0.000488281 716.523 0 CCMSLIB00010059565 2132 spectra_filtered.mgf *..* :3885 3885 -1 0 117.019 -1 0.806077 0 0 4469850.0 760700.0 Methylmalonic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006121938 1180 spectra_filtered.mgf *..* :102 102 -1 0 716.523 -1 0.805691 0 0 46168200.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 6 0 0.000488281 716.523 0 CCMSLIB00010059248 1162 spectra_filtered.mgf *..* :4138 2806 -1 0 773.532 -1 0.804735 0 0 13395.5 997200.0 Spectral Match to 1,2-Dioleoyl-sn-glycero-3-phospho-rac-1-glycerol from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1162 -1 GNPS-NIST14-MATCHES.mgf 1.18357 5 0 0.000915527 773.533 0 CCMSLIB00003137293 1176 spectra_filtered.mgf *..* :5723 5723 -1 0 728.523 -1 0.804544 0 0 3381.49 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010068513 2132 spectra_filtered.mgf *..* :3884 3884 -1 0 117.019 -1 0.804117 0 0 4377270.0 760700.0 Methylmalonic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006121936 1176 spectra_filtered.mgf *..* :7623 7623 -1 0 728.523 -1 0.804047 0 0 1622.05 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010072223 1180 spectra_filtered.mgf *..* :388 388 -1 0 716.523 -1 0.802683 0 0 21137600.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 6 0 0.000488281 716.523 0 CCMSLIB00010059625 1415 spectra_filtered.mgf *..* :11631 11631 -1 0 481.257 -1 0.802329 0 0 2477.48 1228900.0 PG(16:1/0:0); [M-H]- C22H42O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1415 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.824359 3 0 0.000396729 481.257 0 CCMSLIB00010079752 1180 spectra_filtered.mgf *..* :54 54 -1 0 716.523 -1 0.802301 0 0 37978500.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 5 0 0.000488281 716.523 0 CCMSLIB00010059181 1176 spectra_filtered.mgf *..* :5501 5501 -1 0 728.523 -1 0.799941 0 0 1900.31 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010068086 2132 spectra_filtered.mgf *..* :4285 4285 -1 0 117.019 -1 0.799347 0 0 73877700.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122878 2132 spectra_filtered.mgf *..* :3538 346 -1 0 117.019 -1 0.799217 0 0 1513850.0 760700.0 SUCCINATE M-H GNPS-EMBL-MCF temp/spectra_filtered.mgf2132 -1 GNPS-EMBL-MCF.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00000578129 1162 spectra_filtered.mgf *..* :5997 5274 -1 0 773.54 -1 0.797086 0 0 8779.58 997200.0 Spectral Match to 1,2-Dioleoyl-sn-glycero-3-phospho-rac-1-glycerol from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1162 -1 GNPS-NIST14-MATCHES.mgf 9.15283 4 0 0.00708008 773.533 0 CCMSLIB00003139761 1176 spectra_filtered.mgf *..* :8001 8001 -1 0 728.523 -1 0.796995 0 0 1556.29 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010072936 1176 spectra_filtered.mgf *..* :5291 5291 -1 0 728.523 -1 0.796191 0 0 1790.38 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010067688 1176 spectra_filtered.mgf *..* :7509 7509 -1 0 728.523 -1 0.795236 0 0 2010.05 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010071999 2542 spectra_filtered.mgf *..* :2206 53330 -1 0 146.046 -1 0.795174 0 0 173.9 2747000.0 GLUTAMIC ACID M-H MONA temp/spectra_filtered.mgf2542 -1 MONA.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00006682359 1404 spectra_filtered.mgf *..* :2195 2195 -1 0 483.272 -1 0.794497 0 0 13940.0 1911300.0 PG(16:0/0:0); [M-H]- C22H44O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1404 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.01037 3 0 0.000488281 483.272 0 CCMSLIB00010062199 1180 spectra_filtered.mgf *..* :5031 5646 -1 0 716.527 -1 0.791241 0 0 33172.6 1234800.0 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1180 -1 GNPS-NIST14-MATCHES.mgf 6.21828 7 0 0.00445557 716.523 0 CCMSLIB00003140133 1167 spectra_filtered.mgf *..* :417 417 -1 0 747.518 -1 0.789605 0 0 3088180.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059664 1171 spectra_filtered.mgf *..* :469 469 -1 0 719.486 -1 0.78049 0 0 458247.0 16759000.0 PG(16:0/16:1); [M-H]- C38H72O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1171 -1 PNNL-LIPIDS-NEGATIVE.mgf 2.29045 10 0 0.00164795 719.488 0 CCMSLIB00010059731 1180 spectra_filtered.mgf *..* :1521 142 -1 0 716.522 -1 0.780108 0 0 117781.0 1234800.0 PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-IOBA-NHC temp/spectra_filtered.mgf1180 -1 GNPS-IOBA-NHC.mgf 0.766643 7 0 0.000549316 716.523 0 CCMSLIB00005724205 1167 spectra_filtered.mgf *..* :479 479 -1 0 747.518 -1 0.771469 0 0 4566860.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059744 1176 spectra_filtered.mgf *..* :8305 8305 -1 0 728.523 -1 0.77139 0 0 1375.59 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 4 0 0.0 728.523 0 CCMSLIB00010073501 2132 spectra_filtered.mgf *..* :4284 4284 -1 0 117.019 -1 0.771344 0 0 136288000.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122876 1167 spectra_filtered.mgf *..* :79 79 -1 0 747.518 -1 0.771111 0 0 4340790.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059216 1167 spectra_filtered.mgf *..* :325 325 -1 0 747.518 -1 0.770785 0 0 2319890.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010059537 2132 spectra_filtered.mgf *..* :4283 4283 -1 0 117.019 -1 0.770453 0 0 178506000.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 4 0 0.000305176 117.019 0 CCMSLIB00006122874 1167 spectra_filtered.mgf *..* :373 373 -1 0 747.518 -1 0.770225 0 0 3679850.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059602 2132 spectra_filtered.mgf *..* :4282 4282 -1 0 117.019 -1 0.770039 0 0 140303000.0 760700.0 Succinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2132 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 2.60792 3 0 0.000305176 117.019 0 CCMSLIB00006122872 1162 spectra_filtered.mgf *..* :11773 11773 -1 0 773.533 -1 0.769515 0 0 6700.65 997200.0 PG(18:1/18:1); [M-H]- C42H78O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1162 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.157809 5 0 0.00012207 773.533 0 CCMSLIB00010080020 1167 spectra_filtered.mgf *..* :259 259 -1 0 747.518 -1 0.769468 0 0 4090090.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059453 1145 spectra_filtered.mgf *..* :1129 1129 -1 0 702.507 -1 0.769421 0 0 98325.8 2021900.0 PE(16:0/17:1); [M-H]- C38H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1145 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.43441 4 0 0.000305176 702.507 0 CCMSLIB00010060626 1180 spectra_filtered.mgf *..* :4609 2798 -1 0 716.522 -1 0.76899 0 0 13843.4 1234800.0 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1180 -1 GNPS-NIST14-MATCHES.mgf 0.766643 4 0 0.000549316 716.523 0 CCMSLIB00003137285 1167 spectra_filtered.mgf *..* :199 199 -1 0 747.518 -1 0.767794 0 0 2896630.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059377 1167 spectra_filtered.mgf *..* :137 137 -1 0 747.518 -1 0.767638 0 0 3336210.0 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 5 0 0.000976562 747.517 0 CCMSLIB00010059295 2482 spectra_filtered.mgf *..* :1098 1098 -1 0 175.036 -1 0.766967 0 0 70621700.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 6 0 0.000289917 175.036 0 CCMSLIB00006115138 2482 spectra_filtered.mgf *..* :1097 1097 -1 0 175.036 -1 0.766708 0 0 48092400.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 6 0 0.000289917 175.036 0 CCMSLIB00006115136 2482 spectra_filtered.mgf *..* :1100 1100 -1 0 175.036 -1 0.766661 0 0 55466900.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 6 0 0.000289917 175.036 0 CCMSLIB00006115143 1167 spectra_filtered.mgf *..* :1259 4936 -1 0 747.518 -1 0.765973 0 0 10029.8 1258000.0 PG(16:0_18:1) - [2,3-dihydroxypropoxy][3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M-H GNPS-LIBRARY temp/spectra_filtered.mgf1167 -1 GNPS-LIBRARY.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00005436394 1162 spectra_filtered.mgf *..* :1248 76 -1 0 773.531 -1 0.765257 0 0 18136.1 997200.0 PG(18:0_18:2) - [2.3-dihydroxypropoxy][2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid M-H HCE-CELL-LYSATE-LIPIDS temp/spectra_filtered.mgf1162 -1 HCE-CELL-LYSATE-LIPIDS.mgf 2.44604 5 0 0.00189209 773.533 0 CCMSLIB00005720983 2482 spectra_filtered.mgf *..* :1099 1099 -1 0 175.036 -1 0.764727 0 0 77110000.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 6 0 0.000289917 175.036 0 CCMSLIB00006115141 1390 spectra_filtered.mgf *..* :11631 11631 -1 0 481.257 -1 0.764516 0 0 2477.48 841000.0 PG(16:1/0:0); [M-H]- C22H42O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1390 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.824359 3 0 0.000396729 481.257 0 CCMSLIB00010079752 1180 spectra_filtered.mgf *..* :16085 16085 -1 0 716.523 -1 0.764234 0 0 13131.5 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 4 0 0.000488281 716.523 0 CCMSLIB00010088382 1180 spectra_filtered.mgf *..* :6841 6841 -1 0 716.523 -1 0.763646 0 0 16284.0 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 6 0 0.000488281 716.523 0 CCMSLIB00010070702 2482 spectra_filtered.mgf *..* :1101 1101 -1 0 175.036 -1 0.763371 0 0 39516600.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 6 0 0.000289917 175.036 0 CCMSLIB00006115146 911 spectra_filtered.mgf *..* :657 1411 -1 0 325.184 -1 0.762896 0 0 190051.0 228300.0 MassbankEU:SM876251 Dodecylbenzenesulfonic acid [M-H]- MASSBANKEU temp/spectra_filtered.mgf911 -1 MASSBANKEU.mgf 0.938471 3 0 0.000305176 325.184 0 CCMSLIB00000842018 911 spectra_filtered.mgf *..* :1 215 -1 0 325.184 -1 0.762896 0 0 190051.0 228300.0 Dodecylbenzenesulfonic acid M-H CASMI temp/spectra_filtered.mgf911 -1 CASMI.mgf 0.938471 3 0 0.000305176 325.184 0 CCMSLIB00000579572 2482 spectra_filtered.mgf *..* :7028 7026 -1 0 175.036 -1 0.762817 0 0 1568.0 2295400.0 ReSpect:PT210480 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|Ureidosuccinic acid|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|(2S)-2-(carbamoylamino)butanedioic acid [M+H] RESPECT temp/spectra_filtered.mgf2482 -1 RESPECT.mgf 1.65633 3 0 0.000289917 175.036 0 CCMSLIB00000222589 2482 spectra_filtered.mgf *..* :18620 30619 -1 0 175.036 -1 0.762795 0 0 299.09 2295400.0 Massbank:PR100879 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|Ureidosuccinic acid|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|N-Carbamoyl-DL-aspartic acid M-H MASSBANK temp/spectra_filtered.mgf2482 -1 MASSBANK.mgf 1.65633 3 0 0.000289917 175.036 0 CCMSLIB00005744171 2482 spectra_filtered.mgf *..* :33030 45029 -1 0 175.036 -1 0.762795 0 0 299.09 2295400.0 Massbank:PT210480 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|(2S)-2-(carbamoylamino)butanedioic acid|Ureidosuccinic acid M+H MASSBANK temp/spectra_filtered.mgf2482 -1 MASSBANK.mgf 1.65633 3 0 0.000289917 175.036 0 CCMSLIB00005758581 1180 spectra_filtered.mgf *..* :1536 46 -1 0 716.522 -1 0.762794 0 0 132088.0 1234800.0 PE(18:1_16:0) - (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphinic acid M-H HCE-CELL-LYSATE-LIPIDS temp/spectra_filtered.mgf1180 -1 HCE-CELL-LYSATE-LIPIDS.mgf 0.766643 7 0 0.000549316 716.523 0 CCMSLIB00005720953 1162 spectra_filtered.mgf *..* :6648 6648 -1 0 773.533 -1 0.762742 0 0 26619.7 997200.0 PG(18:1/18:1); [M-H]- C42H78O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1162 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.157809 3 0 0.00012207 773.533 0 CCMSLIB00010070329 1180 spectra_filtered.mgf *..* :7177 7177 -1 0 716.523 -1 0.762701 0 0 15818.5 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 7 0 0.000488281 716.523 0 CCMSLIB00010071352 1162 spectra_filtered.mgf *..* :8149 8149 -1 0 773.533 -1 0.762218 0 0 2869.78 997200.0 PG(18:1/18:1); [M-H]- C42H78O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1162 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.157809 4 0 0.00012207 773.533 0 CCMSLIB00010073217 1176 spectra_filtered.mgf *..* :213 213 -1 0 728.523 -1 0.761948 0 0 1847440.0 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010059395 1180 spectra_filtered.mgf *..* :7721 7721 -1 0 716.523 -1 0.761679 0 0 18768.2 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 5 0 0.000488281 716.523 0 CCMSLIB00010072416 1180 spectra_filtered.mgf *..* :13039 13039 -1 0 716.523 -1 0.761657 0 0 25237.7 1234800.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1180 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.681459 5 0 0.000488281 716.523 0 CCMSLIB00010082466 2542 spectra_filtered.mgf *..* :26 344 -1 0 146.046 -1 0.761624 0 0 534810.0 2747000.0 GLUTAMATE M-H GNPS-MSMLS temp/spectra_filtered.mgf2542 -1 GNPS-MSMLS.mgf 1.35823 3 0 0.000198364 146.046 0 CCMSLIB00005464095 1167 spectra_filtered.mgf *..* :15107 15107 -1 0 747.518 -1 0.761607 0 0 51672.5 1258000.0 PG(16:0/18:1); [M-H]- C40H76O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1167 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.30641 6 0 0.000976562 747.517 0 CCMSLIB00010086481 1404 spectra_filtered.mgf *..* :2037 2037 -1 0 483.272 -1 0.761049 0 0 8905.8 1911300.0 PG(16:0/0:0); [M-H]- C22H44O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1404 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.01037 4 0 0.000488281 483.272 0 CCMSLIB00010061959 911 spectra_filtered.mgf *..* :3075 21538 -1 0 325.192 -1 0.758745 0 0 153.79 228300.0 HYDROQUINIDINE [M-H]- MONA temp/spectra_filtered.mgf911 -1 MONA.mgf 25.5258 4 0 0.00830078 325.184 0 CCMSLIB00004694138 1165 spectra_filtered.mgf *..* :3071 3071 -1 0 745.502 -1 0.755797 0 0 1407.93 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 3 0 0.000671387 745.503 0 CCMSLIB00010063651 1395 spectra_filtered.mgf *..* :2039 2039 -1 0 509.288 -1 0.753559 0 0 2723.38 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010061962 1404 spectra_filtered.mgf *..* :12863 12863 -1 0 483.272 -1 0.752692 0 0 1269.12 1911300.0 PG(16:0/0:0); [M-H]- C22H44O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1404 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.01037 3 0 0.000488281 483.272 0 CCMSLIB00010082127 2482 spectra_filtered.mgf *..* :1087 1087 -1 0 175.036 -1 0.752315 0 0 8997680.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 5 0 0.000289917 175.036 0 CCMSLIB00006115110 1171 spectra_filtered.mgf *..* :12956 12956 -1 0 719.486 -1 0.747842 0 0 1044860.0 16759000.0 PG(16:0/16:1); [M-H]- C38H72O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1171 -1 PNNL-LIPIDS-NEGATIVE.mgf 2.29045 5 0 0.00164795 719.488 0 CCMSLIB00010082305 2482 spectra_filtered.mgf *..* :1090 1090 -1 0 175.036 -1 0.745992 0 0 7625230.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 5 0 0.000289917 175.036 0 CCMSLIB00006115119 1191 spectra_filtered.mgf *..* :1875 1875 -1 0 702.507 -1 0.745808 0 0 157184.0 2454000.0 PE(16:0/17:1); [M-H]- C38H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1191 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.43441 3 0 0.000305176 702.507 0 CCMSLIB00010061715 2482 spectra_filtered.mgf *..* :1089 1089 -1 0 175.036 -1 0.745668 0 0 7864960.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 5 0 0.000289917 175.036 0 CCMSLIB00006115116 2482 spectra_filtered.mgf *..* :1091 1091 -1 0 175.036 -1 0.745119 0 0 7697970.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 5 0 0.000289917 175.036 0 CCMSLIB00006115121 1171 spectra_filtered.mgf *..* :11877 23876 -1 0 719.486 -1 0.74249 0 0 5025.0 16759000.0 Massbank:LQB00625 PG 32:1 M-H MASSBANK temp/spectra_filtered.mgf1171 -1 MASSBANK.mgf 2.29045 10 0 0.00164795 719.488 0 CCMSLIB00005737428 1171 spectra_filtered.mgf *..* :12328 24327 -1 0 719.486 -1 0.74249 0 0 5025.0 16759000.0 Massbank:LQB00239 PG 32:1 M-H MASSBANK temp/spectra_filtered.mgf1171 -1 MASSBANK.mgf 2.29045 10 0 0.00164795 719.488 0 CCMSLIB00005737879 2482 spectra_filtered.mgf *..* :1088 1088 -1 0 175.036 -1 0.742044 0 0 7917970.0 2295400.0 Ureidosuccinic acid - 40.0 eV M-H BIRMINGHAM-UHPLC-MS-NEG temp/spectra_filtered.mgf2482 -1 BIRMINGHAM-UHPLC-MS-NEG.mgf 1.65633 5 0 0.000289917 175.036 0 CCMSLIB00006115113 1176 spectra_filtered.mgf *..* :49 49 -1 0 728.523 -1 0.737331 0 0 2063060.0 815000.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1176 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.0 5 0 0.0 728.523 0 CCMSLIB00010059175 1171 spectra_filtered.mgf *..* :537 537 -1 0 719.486 -1 0.733658 0 0 88304.5 16759000.0 PG(16:0/16:1); [M-H]- C38H72O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1171 -1 PNNL-LIPIDS-NEGATIVE.mgf 2.29045 9 0 0.00164795 719.488 0 CCMSLIB00010059822 1415 spectra_filtered.mgf *..* :12403 12403 -1 0 481.257 -1 0.729498 0 0 1673.5 1228900.0 PG(16:1/0:0); [M-H]- C22H42O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1415 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.824359 3 0 0.000396729 481.257 0 CCMSLIB00010081239 1389 spectra_filtered.mgf *..* :2195 2195 -1 0 483.272 -1 0.728381 0 0 13940.0 661500.0 PG(16:0/0:0); [M-H]- C22H44O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1389 -1 PNNL-LIPIDS-NEGATIVE.mgf 1.26296 3 0 0.000610352 483.273 0 CCMSLIB00010062199 2132 spectra_filtered.mgf *..* :613 51737 -1 0 117.019 -1 0.727337 0 0 176.0 760700.0 SUCCINIC ACID M-H MONA temp/spectra_filtered.mgf2132 -1 MONA.mgf 2.60792 5 0 0.000305176 117.019 0 CCMSLIB00006680766 1191 spectra_filtered.mgf *..* :1953 1953 -1 0 702.507 -1 0.725973 0 0 141102.0 2454000.0 PE(16:0/17:1); [M-H]- C38H73N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1191 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.43441 3 0 0.000305176 702.507 0 CCMSLIB00010061833 1165 spectra_filtered.mgf *..* :19 19 -1 0 745.502 -1 0.722816 0 0 1571330.0 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 9 0 0.000671387 745.503 0 CCMSLIB00010059135 1395 spectra_filtered.mgf *..* :771 771 -1 0 509.288 -1 0.722015 0 0 703.818 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010060137 1162 spectra_filtered.mgf *..* :5973 1277 -1 0 773.54 -1 0.717882 0 0 8704.87 997200.0 Spectral Match to Nis(monooleoylglycero)phosphate (S,R Isomer) from NIST14 M-H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1162 -1 GNPS-NIST14-MATCHES.mgf 9.15283 4 0 0.00708008 773.533 0 CCMSLIB00003135763 1165 spectra_filtered.mgf *..* :365 365 -1 0 745.502 -1 0.714754 0 0 771687.0 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 9 0 0.000671387 745.503 0 CCMSLIB00010059592 1162 spectra_filtered.mgf *..* :15349 15349 -1 0 773.533 -1 0.709903 0 0 1599.91 997200.0 PG(18:1/18:1); [M-H]- C42H78O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1162 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.157809 4 0 0.00012207 773.533 0 CCMSLIB00010086945 1165 spectra_filtered.mgf *..* :252 252 -1 0 745.502 -1 0.706451 0 0 772139.0 7781000.0 PG(16:1/18:1); [M-H]- C40H74O10P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1165 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.900583 7 0 0.000671387 745.503 0 CCMSLIB00010059444 1415 spectra_filtered.mgf *..* :11381 11381 -1 0 481.257 -1 0.704388 0 0 936.003 1228900.0 PG(16:1/0:0); [M-H]- C22H42O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1415 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.824359 3 0 0.000396729 481.257 0 CCMSLIB00010079278 1395 spectra_filtered.mgf *..* :4365 4365 -1 0 509.288 -1 0.703194 0 0 7324.38 686300.0 PG(18:1/0:0); [M-H]- C24H46O9P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf1395 -1 PNNL-LIPIDS-NEGATIVE.mgf 0.778987 3 0 0.000396729 509.288 0 CCMSLIB00010065938 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0.7353 0.5294 1 556 1533 55.079 0.000 0.7143 0.4770 1 556 1551 57.074 0.000 0.7363 0.5048 1 556 1656 -537.391 0.000 0.7430 0.3197 1 556 2713 -46.021 0.000 0.7260 0.5121 1 696 697 1.998 0.000 0.9849 0.6899 1 737 1051 107.970 0.000 0.8915 0.5724 1 737 2055 54.019 0.000 0.9783 0.7588 1 737 2216 69.993 0.000 0.9904 0.8914 1 737 2250 -12.009 0.000 0.7963 0.6099 1 755 1971 41.920 0.000 0.7924 0.6466 1 755 2132 41.920 0.000 0.8754 0.4309 1 755 2435 0.000 0.000 0.9704 0.8077 1 831 911 -60.036 0.000 0.7327 0.4976 1 831 933 -46.021 0.000 0.7372 0.5225 1 831 1247 -376.323 0.000 0.7182 0.4019 1 831 1525 57.083 0.000 0.7390 0.5225 1 831 1533 55.079 0.000 0.7058 0.4381 1 831 1551 57.074 0.000 0.7331 0.4828 1 831 1656 -537.391 0.000 0.7490 0.3377 1 831 2713 -46.021 0.000 0.7233 0.5121 1 845 1124 -6.973 0.000 0.7421 0.5571 1 858 1525 218.903 0.000 0.8101 0.5399 1 858 1551 218.894 0.000 0.7941 0.5172 1 858 1822 216.924 0.000 0.7648 0.3738 1 898 1140 -14.016 0.000 0.9228 0.7258 1 898 1145 12.000 0.000 0.7484 0.5197 1 898 1162 -59.026 0.000 0.7025 0.5565 1 898 1165 -30.996 0.000 0.8904 0.4843 1 898 1169 -28.032 0.000 0.8664 0.5728 1 898 1171 -4.981 0.000 0.7562 0.3195 1 898 1174 -0.001 0.000 0.9639 0.7771 1 898 1176 -14.016 0.000 0.9188 0.7033 1 898 1180 -2.016 0.000 0.7476 0.2370 1 898 1186 28.031 0.000 0.8647 0.5953 1 898 1187 26.014 0.000 0.9127 0.4670 1 898 1323 250.230 0.000 0.8131 0.5197 1 898 1388 250.229 0.000 0.8304 0.5197 1 898 1390 233.250 0.000 0.7897 0.5197 1 898 1415 233.250 0.000 0.7890 0.4972 1 898 1743 264.245 0.000 0.8545 0.5920 1 898 1794 264.245 0.000 0.8509 0.6356 1 911 933 14.015 0.000 0.9584 0.7267 1 911 981 -0.000 0.000 0.9026 0.3784 1 911 991 14.015 0.000 0.8824 0.3308 1 911 1525 117.119 0.000 0.8500 0.5799 1 911 1533 115.115 0.000 0.8240 0.5278 1 911 1551 117.111 0.000 0.8382 0.5048 1 911 1822 115.140 0.000 0.7697 0.3165 1 911 2121 209.112 0.000 0.7158 0.2974 1 911 2707 -0.000 0.000 0.9452 0.6915 1 911 2713 14.015 0.000 0.9395 0.7267 1 933 981 -14.016 0.000 0.9067 0.3751 1 933 991 -0.000 0.000 0.9178 0.3862 1 933 1525 103.104 0.000 0.8429 0.5733 1 933 1533 101.100 0.000 0.8105 0.4381 1 933 1551 103.095 0.000 0.8367 0.4828 1 933 1822 101.124 0.000 0.7736 0.3165 1 933 2707 -14.016 0.000 0.9496 0.7522 1 933 2713 -0.000 0.000 0.9894 0.9487 1 970 999 -0.000 0.000 0.8187 0.2922 1 980 1002 20.015 0.000 0.7218 0.2332 1 980 1010 44.065 0.000 0.7955 0.2301 1 981 991 14.016 0.000 0.8344 0.2994 1 981 2713 14.015 0.000 0.8877 0.3751 1 991 1525 103.104 0.000 0.7990 0.2625 1 991 1533 101.100 0.000 0.7617 0.2207 1 991 1551 103.095 0.000 0.7904 0.2463 1 991 1822 101.125 0.000 0.7283 0.2356 1 991 2707 -14.016 0.000 0.8708 0.2816 1 991 2711 27.904 0.000 0.8541 0.2228 1 991 2713 -0.000 0.000 0.9161 0.3987 1 1002 1010 24.050 0.000 0.8386 0.4083 1 1002 1971 20.016 0.000 0.7437 0.4539 1 1002 2542 -9.010 0.000 0.7285 0.3745 1 1010 1971 -4.034 0.000 0.7871 0.4718 1 1010 2542 -33.060 0.000 0.7722 0.4560 1 1051 2055 -53.951 0.000 0.8726 0.5724 1 1051 2216 -37.977 0.000 0.8853 0.5724 1 1051 2250 -119.980 0.000 0.7158 0.5724 1 1124 1126 -0.997 0.000 0.8537 0.6555 1 1140 1141 -14.016 0.000 0.7572 0.2434 1 1140 1145 26.016 0.000 0.9682 0.8604 1 1140 1165 -16.980 0.000 0.8738 0.4731 1 1140 1171 9.035 0.000 0.7446 0.3032 1 1140 1174 14.015 0.000 0.9293 0.6866 1 1140 1176 -0.000 0.000 0.7317 0.7398 1 1140 1186 42.047 0.000 0.8322 0.5889 1 1140 1187 40.030 0.000 0.7603 0.3436 1 1140 1323 264.246 0.000 0.8005 0.5594 1 1140 1388 264.245 0.000 0.8588 0.6387 1 1140 1390 247.266 0.000 0.7802 0.5594 1 1140 1415 247.266 0.000 0.7810 0.5329 1 1140 1743 278.260 0.000 0.8100 0.5329 1 1140 1794 278.260 0.000 0.7929 0.5138 1 1141 1176 14.016 0.000 0.7760 0.2655 1 1145 1165 -42.995 0.000 0.7177 0.3456 1 1145 1171 -16.980 0.000 0.8592 0.3963 1 1145 1174 -12.000 0.000 0.7651 0.4907 1 1145 1176 -26.016 0.000 0.7273 0.6232 1 1145 1186 16.031 0.000 0.8122 0.5822 1 1145 1187 14.015 0.000 0.8878 0.4570 1 1145 1323 238.230 0.000 0.7895 0.5822 1 1145 1388 238.230 0.000 0.8437 0.6615 1 1145 1390 221.251 0.000 0.7686 0.5822 1 1145 1415 221.251 0.000 0.7695 0.5597 1 1145 1743 252.245 0.000 0.8002 0.5597 1 1145 1794 252.245 0.000 0.7812 0.5138 1 1162 1165 28.030 0.000 0.8421 0.4539 1 1162 1167 26.016 0.000 0.8477 0.6665 1 1162 1169 30.994 0.000 0.8952 0.6164 1 1162 1376 281.224 0.000 0.9014 0.7248 1 1162 1395 264.245 0.000 0.9214 0.6660 1 1162 1602 295.240 0.000 0.8670 0.6335 1 1162 1761 295.239 0.000 0.8912 0.6582 1 1165 1167 -2.014 0.000 0.8834 0.5343 1 1165 1171 26.015 0.000 0.9128 0.5538 1 1165 1174 30.995 0.000 0.9112 0.6044 1 1165 1186 59.027 0.000 0.7945 0.3623 1 1165 1187 57.010 0.000 0.7549 0.4235 1 1165 1323 281.225 0.000 0.7554 0.3456 1 1165 1388 281.225 0.000 0.8238 0.4227 1 1165 1390 264.246 0.000 0.8167 0.4478 1 1165 1395 236.215 0.000 0.7204 0.3653 1 1165 1415 264.246 0.000 0.8412 0.4478 1 1165 1743 295.240 0.000 0.8036 0.4339 1 1165 1794 295.240 0.000 0.8153 0.5046 1 1167 1169 4.978 0.000 0.7811 0.4888 1 1167 1171 28.029 0.000 0.9011 0.4741 1 1167 1180 30.995 0.000 0.7779 0.2860 1 1167 1376 255.208 0.000 0.7649 0.5075 1 1167 1395 238.229 0.000 0.8180 0.5200 1 1167 1404 264.245 0.000 0.7688 0.6302 1 1167 1602 269.224 0.000 0.7550 0.5509 1 1167 1761 269.223 0.000 0.7752 0.5774 1 1167 1784 295.239 0.000 0.7097 0.5325 1 1169 1174 28.031 0.000 0.8739 0.5606 1 1169 1176 14.016 0.000 0.8757 0.6768 1 1169 1180 26.016 0.000 0.7010 0.2203 1 1169 1376 250.230 0.000 0.8904 0.6187 1 1169 1395 233.251 0.000 0.8575 0.6186 1 1169 1602 264.246 0.000 0.9373 0.6811 1 1169 1761 264.245 0.000 0.9387 0.6781 1 1171 1174 4.980 0.000 0.7606 0.3581 1 1171 1186 33.012 0.000 0.7965 0.3109 1 1171 1187 30.995 0.000 0.8912 0.5814 1 1171 1323 255.210 0.000 0.7557 0.2952 1 1171 1388 255.210 0.000 0.8255 0.3596 1 1171 1390 238.231 0.000 0.8161 0.3797 1 1171 1404 236.215 0.000 0.7383 0.4746 1 1171 1415 238.231 0.000 0.8416 0.3797 1 1171 1743 269.225 0.000 0.8036 0.3689 1 1171 1794 269.225 0.000 0.8190 0.4398 1 1174 1176 -14.015 0.000 0.9254 0.6778 1 1174 1180 -2.015 0.000 0.7560 0.2765 1 1174 1186 28.032 0.000 0.8674 0.5676 1 1174 1187 26.015 0.000 0.9260 0.5369 1 1174 1323 250.230 0.000 0.8078 0.4720 1 1174 1388 250.230 0.000 0.8408 0.5121 1 1174 1390 233.251 0.000 0.7963 0.5121 1 1174 1415 233.251 0.000 0.7946 0.4989 1 1174 1743 264.245 0.000 0.8617 0.5826 1 1174 1794 264.245 0.000 0.8629 0.6335 1 1176 1180 12.000 0.000 0.7647 0.2725 1 1176 1191 26.016 0.000 0.9430 0.8072 1 1176 1382 250.230 0.000 0.7518 0.2427 1 1176 1762 264.246 0.000 0.8633 0.6622 1 1176 1781 264.246 0.000 0.8427 0.6393 1 1180 1187 28.030 0.000 0.7628 0.2827 1 1180 1191 14.015 0.000 0.7917 0.2760 1 1186 1187 -2.017 0.000 0.8422 0.3873 1 1186 1323 222.199 0.000 0.9025 0.6163 1 1186 1388 222.198 0.000 0.9276 0.7499 1 1186 1390 205.219 0.000 0.8737 0.6247 1 1186 1415 205.219 0.000 0.8638 0.6117 1 1186 1743 236.214 0.000 0.9344 0.7104 1 1186 1794 236.214 0.000 0.9256 0.6351 1 1187 1191 -14.015 0.000 0.9154 0.4671 1 1187 1323 224.215 0.000 0.7847 0.3202 1 1187 1388 224.215 0.000 0.8188 0.3536 1 1187 1390 207.236 0.000 0.7841 0.3609 1 1187 1415 207.236 0.000 0.7853 0.3525 1 1187 1743 238.230 0.000 0.8354 0.3946 1 1187 1794 238.230 0.000 0.8427 0.4677 1 1191 1762 238.230 0.000 0.8756 0.6626 1 1191 1781 238.230 0.000 0.8634 0.6739 1 1219 1223 -272.068 0.000 0.9249 0.6143 1 1220 1223 -209.073 0.000 0.8858 0.8234 1 1220 1261 -106.422 0.000 0.7348 0.3329 1 1220 1297 -80.406 0.000 0.7748 0.4674 1 1220 2440 189.981 0.000 0.8682 0.6355 1 1247 1656 -161.069 0.000 0.9115 0.5838 1 1254 1263 26.014 0.000 0.8845 0.4501 1 1254 1391 10.021 0.000 0.8266 0.5726 1 1261 1297 26.016 0.000 0.9515 0.6939 1 1261 2440 296.403 0.000 0.8273 0.3678 1 1263 1267 -156.033 0.000 0.9408 0.6115 1 1263 1285 28.033 0.000 0.8303 0.5126 1 1263 1298 26.017 0.000 0.8828 0.5739 1 1263 1327 54.048 0.000 0.8653 0.5352 1 1263 1391 -15.994 0.000 0.8947 0.5533 1 1273 1274 -0.997 0.000 0.7885 0.6581 1 1277 1300 26.015 0.000 0.9789 0.8102 1 1277 1354 455.502 0.000 0.9836 0.8894 1 1285 1298 -2.016 0.000 0.8089 0.4884 1 1285 1327 26.016 0.000 0.9290 0.7915 1 1285 1391 -44.026 0.000 0.7495 0.6395 1 1285 1412 -18.011 0.000 0.8022 0.5905 1 1297 1300 -132.061 0.000 0.8219 0.4474 1 1297 2440 270.387 0.000 0.8678 0.5085 1 1298 1327 28.032 0.000 0.8165 0.4929 1 1298 1391 -42.010 0.000 0.7235 0.5157 1 1298 1412 -15.995 0.000 0.9163 0.5468 1 1300 1354 429.487 0.000 0.9826 0.8718 1 1305 1323 2.016 0.000 0.8786 0.5788 1 1305 1376 -26.016 0.000 0.8680 0.5891 1 1305 1382 -12.000 0.000 0.7134 0.1985 1 1305 1384 -0.000 0.000 0.8605 0.5891 1 1305 1388 2.016 0.000 0.8769 0.5788 1 1305 1404 -16.979 0.000 0.8133 0.5003 1 1305 1636 14.015 0.000 0.8770 0.5874 1 1305 1768 14.015 0.000 0.8081 0.2635 1 1305 1784 14.015 0.000 0.8348 0.4728 1 1323 1376 -28.032 0.000 0.8768 0.6163 1 1323 1382 -14.016 0.000 0.7166 0.1939 1 1323 1384 -2.016 0.000 0.8720 0.6163 1 1323 1388 -0.000 0.000 0.9022 0.6578 1 1323 1390 -16.979 0.000 0.8386 0.5524 1 1323 1415 -16.979 0.000 0.8297 0.5619 1 1323 1743 14.015 0.000 0.8933 0.5558 1 1323 1794 14.015 0.000 0.8570 0.5138 1 1327 1412 -44.026 0.000 0.8210 0.6354 1 1376 1382 14.016 0.000 0.7963 0.2780 1 1376 1384 26.016 0.000 0.9624 0.8559 1 1376 1388 28.031 0.000 0.9587 0.8044 1 1376 1395 -16.979 0.000 0.9247 0.7882 1 1376 1602 14.016 0.000 0.9339 0.7608 1 1376 1761 14.015 0.000 0.9328 0.7020 1 1382 1384 12.000 0.000 0.7922 0.2780 1 1382 1388 14.016 0.000 0.7881 0.2530 1 1382 1762 14.016 0.000 0.7931 0.2657 1 1382 1781 14.016 0.000 0.7732 0.2530 1 1384 1388 2.016 0.000 0.9591 0.7900 1 1384 1389 -16.979 0.000 0.7602 0.2688 1 1384 1404 -16.979 0.000 0.8965 0.6962 1 1384 1636 14.015 0.000 0.9203 0.7306 1 1384 1768 14.015 0.000 0.8969 0.3517 1 1384 1784 14.015 0.000 0.9245 0.6228 1 1388 1390 -16.979 0.000 0.9191 0.7842 1 1388 1415 -16.979 0.000 0.9212 0.7808 1 1388 1743 14.015 0.000 0.9456 0.7548 1 1388 1794 14.015 0.000 0.9564 0.6915 1 1389 1390 2.016 0.000 0.7696 0.2514 1 1389 1395 -26.015 0.000 0.7664 0.2246 1 1389 1404 0.000 0.000 0.7760 0.2760 1 1389 1415 2.016 0.000 0.7753 0.2641 1 1389 1636 30.995 0.000 0.7314 0.2403 1 1389 1768 30.995 0.000 0.7174 0.2907 1 1389 1784 30.994 0.000 0.7333 0.2479 1 1390 1395 -28.031 0.000 0.9204 0.7195 1 1390 1404 -2.016 0.000 0.9080 0.7010 1 1390 1415 0.000 0.000 0.9603 0.9009 1 1390 1743 30.994 0.000 0.8998 0.7759 1 1390 1794 30.994 0.000 0.8926 0.6915 1 1391 1412 26.016 0.000 0.8486 0.6708 1 1395 1404 26.015 0.000 0.9393 0.6522 1 1395 1415 28.031 0.000 0.9619 0.7945 1 1395 1602 30.994 0.000 0.8901 0.6817 1 1395 1761 30.994 0.000 0.9013 0.6522 1 1404 1415 2.016 0.000 0.9359 0.7010 1 1404 1636 30.994 0.000 0.8901 0.7430 1 1404 1768 30.994 0.000 0.8634 0.3761 1 1404 1784 30.994 0.000 0.8974 0.6945 1 1404 1804 -249.209 0.000 0.7162 0.3245 1 1415 1743 30.994 0.000 0.8983 0.7977 1 1415 1794 30.994 0.000 0.8959 0.6796 1 1416 1500 534.240 0.000 0.8055 0.2258 1 1416 1525 534.250 0.000 0.8159 0.2258 1 1416 1536 325.178 0.000 0.8354 0.2258 1 1416 1551 534.242 0.000 0.8029 0.2258 1 1416 1577 0.000 0.000 0.8135 0.2928 1 1500 1525 0.010 0.000 0.9782 0.7131 1 1500 1533 -1.994 0.000 0.9445 0.6327 1 1500 1536 -209.062 0.000 0.9680 0.6888 1 1500 1551 0.002 0.000 0.9575 0.6382 1 1500 1577 -534.240 0.000 0.8023 0.2395 1 1500 2713 -103.094 0.000 0.8177 0.5075 1 1525 1533 -2.004 0.000 0.9568 0.7396 1 1525 1536 -209.072 0.000 0.9857 0.9350 1 1525 1551 -0.008 0.000 0.9724 0.6598 1 1525 1577 -534.250 0.000 0.8127 0.2395 1 1525 1822 -1.979 0.000 0.8763 0.4041 1 1525 2121 91.993 0.000 0.7004 0.3183 1 1525 2707 -117.119 0.000 0.8244 0.5281 1 1525 2713 -103.104 0.000 0.8338 0.5634 1 1533 1551 1.995 0.000 0.9334 0.5676 1 1533 1822 0.025 0.000 0.7843 0.3688 1 1533 2713 -101.100 0.000 0.7954 0.4381 1 1536 1551 209.064 0.000 0.9696 0.6598 1 1536 1577 -325.178 0.000 0.8364 0.2490 1 1551 1577 -534.242 0.000 0.8047 0.2482 1 1551 1822 -1.971 0.000 0.8621 0.3860 1 1551 2713 -103.095 0.000 0.8223 0.4828 1 1602 1636 26.015 0.000 0.9351 0.7385 1 1602 1743 28.031 0.000 0.9434 0.7593 1 1602 1761 -0.000 0.000 0.9670 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#Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00000578260 2470 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.998926 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-ACETYL-DL-GLUTAMIC ACID LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 188.056 189.064 0 1430871 185 O=C(N[C@H](C(=O)O)CCC(=O)O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 N/A 1 Negative GNPS-EMBL-MCF 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578260 CCMSLIB00012344693 2470 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.996859 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 188.056 189.064 1 N/A N/A CC(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1 Negative MSNLIB-NEGATIVE 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344693 CCMSLIB00010102603 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.995945 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102603 CCMSLIB00010126218 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.995945 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126218 CCMSLIB00010114046 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.995763 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=NC(CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114046 CCMSLIB00010114113 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.995763 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 L-Pyroglutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+acetate 188.056 0.0 1 N/A N/A O=C(O)C1CCC(O)=N1 """InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H7NO3 ODHCTXKNWHHXJC-UHFFFAOYSA-N ODHCTXKNWHHXJC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114113 CCMSLIB00005464340 2470 spectra_filtered.mgf GNPS-MSMLS.mgf 0.995364 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-ACETYLGLUTAMATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H 188.056 189.064 -1 1188-37-0 N/A CC(=O)NC(CCC(O)=O)C(O)=O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)""" N/A 1 Negative GNPS-MSMLS 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464340 CCMSLIB00010114045 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.995003 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=NC(CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114045 CCMSLIB00006679205 2470 spectra_filtered.mgf MONA.mgf 0.993323 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-ACETYL-GLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037919 M-H 188.056 0.0 1 N/A N/A C/C(=N/C(CCC(=O)O)C(=O)O)/O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)""" N/A 3 negative MONA 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679205 CCMSLIB00010125370 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.991691 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=NC(CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125370 CCMSLIB00010125371 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.991011 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 188.056 0.0 1 N/A N/A CC(O)=NC(CCC(=O)O)C(=O)O """InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125371 CCMSLIB00010125438 2470 spectra_filtered.mgf BERKELEY-LAB.mgf 0.991011 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 L-Pyroglutamic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+acetate 188.056 0.0 1 N/A N/A O=C(O)C1CCC(O)=N1 """InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1""" N/A 3 Negative BERKELEY-LAB 188.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H7NO3 ODHCTXKNWHHXJC-UHFFFAOYSA-N ODHCTXKNWHHXJC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125438 CCMSLIB00000222672 1971 spectra_filtered.mgf RESPECT.mgf 0.986888 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 117.019 0.0 1 110-15-6 N/A C(CC(=O)O)C(=O)O 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H N/A 3 Positive RESPECT 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222672 CCMSLIB00005740737 1971 spectra_filtered.mgf MASSBANK.mgf 0.986841 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid ESI qTof Isolated Massbank Massbank M-H 117.019 0.0 1 110-15-6 N/A OC(=O)CCC(O)=O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 3 Negative MASSBANK 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740737 CCMSLIB00006125341 2470 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.986331 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-DL-glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 188.056 0.0 1 N/A CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006125341 CCMSLIB00006125342 2470 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.986081 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-DL-glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 188.056 0.0 1 N/A CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006125342 CCMSLIB00006125343 2470 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.985425 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-DL-glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 188.056 0.0 1 N/A CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006125343 CCMSLIB00006125344 2470 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.983747 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-DL-glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 188.056 0.0 1 N/A CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006125344 CCMSLIB00010102537 2542 spectra_filtered.mgf BERKELEY-LAB.mgf 0.980925 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 146.046 0.0 1 N/A N/A N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 Negative BERKELEY-LAB 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102537 CCMSLIB00010126152 2542 spectra_filtered.mgf BERKELEY-LAB.mgf 0.980925 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 146.046 0.0 1 N/A N/A N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 Negative BERKELEY-LAB 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126152 CCMSLIB00006112585 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.980242 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112585 CCMSLIB00012344687 2470 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.979957 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 188.056 189.064 1 N/A N/A CC(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1 Negative MSNLIB-NEGATIVE 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344687 CCMSLIB00010125588 1971 spectra_filtered.mgf BERKELEY-LAB.mgf 0.979491 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 succinic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 117.019 0.0 1 N/A N/A O=C(O)CCC(=O)O """InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)""" N/A 3 Negative BERKELEY-LAB 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125588 CCMSLIB00006679806 2542 spectra_filtered.mgf MONA.mgf 0.97941 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037948 M-H 146.046 0.0 1 N/A N/A C(CC(=O)O)[C@@H](C(=O)O)N """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 negative MONA 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679806 CCMSLIB00005738139 2542 spectra_filtered.mgf MASSBANK.mgf 0.977874 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 Massbank:RP001411 L-Glutamic acid|(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate ESI qTof Isolated Massbank Massbank M-H 146.046 0.0 1 56-86-0 N/A C(CC(=O)O)[C@@H](C(=O)O)N 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 3 Negative MASSBANK 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738139 CCMSLIB00006112583 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.977695 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112583 CCMSLIB00010114261 1971 spectra_filtered.mgf BERKELEY-LAB.mgf 0.974798 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 succinic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 117.019 0.0 1 N/A N/A O=C(O)CCC(=O)O """InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)""" N/A 3 Negative BERKELEY-LAB 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114261 CCMSLIB00006113833 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.974039 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-(+)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113833 CCMSLIB00012344685 2470 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.973589 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 188.056 189.064 1 N/A N/A CC(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1 Negative MSNLIB-NEGATIVE 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344685 CCMSLIB00006112584 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.973541 2747000.0 0 1.35823 4 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112584 CCMSLIB00006113826 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.973494 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-(+)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113826 CCMSLIB00006113823 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.972924 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-(+)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113823 CCMSLIB00005772201 831 spectra_filtered.mgf MASSBANK.mgf 0.972569 1041400.0 0 2.30193 3 0.000610352 265.147 -1 temp/spectra_filtered.mgf831 2 Massbank:AU406656 Lauryl sulfate|dodecyl hydrogen sulfate|(Dodecyloxy)sulfonic acid|Dodecyl sulfate ESI qTof Isolated Massbank Massbank M-H 265.148 0.0 1 151-41-7 N/A CCCCCCCCCCCCOS(=O)(=O)O 1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) N/A 3 Negative MASSBANK 265.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H26O4S MOTZDAYCYVMXPC-UHFFFAOYSA-N MOTZDAYCYVMXPC Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772201 CCMSLIB00006113832 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.971719 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-(+)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113832 CCMSLIB00006112586 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.970762 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112586 CCMSLIB00012260132 831 spectra_filtered.mgf CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0.970538 1041400.0 0 2.30193 3 0.000610352 265.147 -1 temp/spectra_filtered.mgf831 2 DODECYL SULFATE LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H]- 265.148 266.155 1 N/A N/A CCCCCCCCCCCCOS(=O)(=O)O """InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)""" MOTZDAYCYVMXPC-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 265.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H26O4S MOTZDAYCYVMXPC-UHFFFAOYSA-N MOTZDAYCYVMXPC Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012260132 CCMSLIB00006112587 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.970431 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK N/A N/A N/A Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112587 CCMSLIB00006679269 2542 spectra_filtered.mgf MONA.mgf 0.969114 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037742 M-H 146.046 0.0 1 N/A N/A C(CC(=O)O)[C@@H](C(=O)O)N """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 negative MONA 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK N/A N/A N/A Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679269 CCMSLIB00006113829 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.96904 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 L-(+)-Glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK N/A N/A N/A Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113829 CCMSLIB00006124763 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.968584 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124763 CCMSLIB00006124757 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.96845 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124757 CCMSLIB00006124766 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.968439 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124766 CCMSLIB00000578129 1971 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.968165 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 SUCCINATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 117.019 118.027 0 110-15-6 1110 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative GNPS-EMBL-MCF 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578129 CCMSLIB00006124761 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.967589 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124761 CCMSLIB00006124764 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.966474 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124764 CCMSLIB00006124758 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.965477 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124758 CCMSLIB00006125340 2470 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.964694 805000.0 0 1.05481 7 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-DL-glutamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 188.056 0.0 1 N/A CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006125340 CCMSLIB00006122878 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.963256 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122878 CCMSLIB00006122872 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.963057 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122872 CCMSLIB00005464015 1002 spectra_filtered.mgf GNPS-MSMLS.mgf 0.96223 1097700.0 0 3.56316 3 0.000488281 137.036 -1 temp/spectra_filtered.mgf1002 3 UROCANATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H 137.036 138.043 -1 104-98-3 N/A OC(=O)\C=C\C1=CNC=N1 """InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+""" N/A 1 Negative GNPS-MSMLS 137.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N LOIYMIARKYCTBW Organoheterocyclic compounds Azoles Imidazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464015 CCMSLIB00010126319 2584 spectra_filtered.mgf BERKELEY-LAB.mgf 0.961107 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 UDP-GlcNAc CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 606.074 0.0 1 N/A N/A CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1""" N/A 3 Negative BERKELEY-LAB 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-CFRASDGPSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126319 CCMSLIB00010102704 2584 spectra_filtered.mgf BERKELEY-LAB.mgf 0.961107 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 UDP-GlcNAc CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 606.074 0.0 1 N/A N/A CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1""" N/A 3 Negative BERKELEY-LAB 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-CFRASDGPSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102704 CCMSLIB00006122874 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.960969 5286000.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122874 CCMSLIB00006122876 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.960944 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122876 CCMSLIB00006124760 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.960243 1068900.0 0 0.0 3 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124760 CCMSLIB00005464491 2584 spectra_filtered.mgf GNPS-MSMLS.mgf 0.954812 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE DIPHOSPHATE-N-ACETYLGLUCOSAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H 606.074 607.082 -1 91183-98-1 N/A CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1""" N/A 1 Negative GNPS-MSMLS 606.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27N3O17P2 LFTYTUAZOPRMMI-CFRASDGPSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464491 CCMSLIB00010059114 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.952812 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059114 CCMSLIB00010059507 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.952802 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059507 CCMSLIB00010059346 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.952655 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059346 CCMSLIB00010059794 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.952515 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059794 CCMSLIB00010059267 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.952152 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059267 CCMSLIB00010059706 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.951685 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059706 CCMSLIB00003138589 1761 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.951336 10959000.0 0 0.638051 7 0.000305176 478.294 -1 temp/spectra_filtered.mgf1761 20 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138589 CCMSLIB00010059506 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.947847 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059506 CCMSLIB00003139324 1768 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.947747 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 452.278 453.285 1 53862354 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 452.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139324 CCMSLIB00006122849 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.946742 5286000.0 0 2.60792 6 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122849 CCMSLIB00010059424 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.94667 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059424 CCMSLIB00000578239 2584 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.946569 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 606.074 607.082 0 108320-87-2 23724461 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) N/A 1 Negative GNPS-EMBL-MCF 606.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578239 CCMSLIB00006122854 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.946551 5286000.0 0 2.60792 6 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122854 CCMSLIB00003139324 1636 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.946101 2764000.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 452.278 453.285 1 53862354 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 452.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139324 CCMSLIB00010059798 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.945973 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059798 CCMSLIB00010059345 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.945926 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059345 CCMSLIB00005464544 2584 spectra_filtered.mgf GNPS-MSMLS.mgf 0.945922 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE DIPHOSPHATE-N-ACETYLGALACTOSAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H 606.074 607.082 -1 108320-87-2 N/A CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)""" N/A 1 Negative GNPS-MSMLS 606.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464544 CCMSLIB00006122859 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.945035 5286000.0 0 2.60792 6 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122859 CCMSLIB00010059112 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.94492 3485000.0 0 1.15222 4 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059112 CCMSLIB00010059265 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.94472 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059265 CCMSLIB00010059800 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.944583 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059800 CCMSLIB00003139979 1761 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.944517 10959000.0 0 0.638051 6 0.000305176 478.294 -1 temp/spectra_filtered.mgf1761 20 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139979 CCMSLIB00003139324 1784 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.944406 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 452.278 453.285 1 53862354 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 452.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139324 CCMSLIB00010059351 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.944391 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059351 CCMSLIB00000578244 2584 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.943814 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 606.074 607.082 0 91183-98-1 445675 O=P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(O)OP(=O)(O)OC[C@H]3OC(N2/C=C\C(=O)NC2=O)[C@H](O)[C@@H]3O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15?,16-/m1/s1 N/A 1 Negative GNPS-EMBL-MCF 606.074 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27N3O17P2 LFTYTUAZOPRMMI-MPIASZHXSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578244 CCMSLIB00006122857 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.943741 5286000.0 0 2.60792 6 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122857 CCMSLIB00006680118 2584 spectra_filtered.mgf MONA.mgf 0.943657 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037894 M-H 606.074 0.0 1 N/A N/A C/C(=N\[C@@H]1[C@H]([C@H]([C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=CC(=NC3=O)O)O2)O)O)O)O)/O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1""" N/A 3 negative MONA 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-LDDHHVEYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680118 CCMSLIB00010059705 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.943324 3485000.0 0 1.15222 4 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059705 CCMSLIB00006122852 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.943126 5286000.0 0 2.60792 6 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122852 CCMSLIB00000222005 2584 spectra_filtered.mgf RESPECT.mgf 0.943034 1884000.0 0 0.402823 11 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 ReSpect:PT203700 Uridine-5'-diphospho-N-acetylglucosamine sodium salt|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine|[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrim ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 606.074 0.0 1 528-04-1 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,29,31H N/A 3 Positive RESPECT 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222005 CCMSLIB00010059793 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.943008 3485000.0 0 1.15222 4 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059793 CCMSLIB00005759460 2584 spectra_filtered.mgf MASSBANK.mgf 0.942998 1884000.0 0 0.402823 11 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PT203700 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|Uridine-5'-di ESI qTof Isolated Massbank Massbank M+H 606.074 0.0 1 528-04-1 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759460 CCMSLIB00005740982 2584 spectra_filtered.mgf MASSBANK.mgf 0.942998 1884000.0 0 0.402823 11 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PR100620 Uridine 5'-diphospho-N-acetylglucosamine|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine ESI qTof Isolated Massbank Massbank M-H 606.074 0.0 1 528-04-1 N/A OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740982 CCMSLIB00010059356 1762 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.940734 1110200.0 0 1.31463 5 0.000610352 464.277 -1 temp/spectra_filtered.mgf1762 2 PE(17:1/0:0); [M-H]- C22H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 464.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 464.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059356 CCMSLIB00006680073 2584 spectra_filtered.mgf MONA.mgf 0.940293 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037900 M-H 606.074 0.0 1 N/A N/A C/C(=N\[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=CC(=NC3=O)O)O2)O)O)O)O)/O """InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1""" N/A 3 negative MONA 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-CFRASDGPSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680073 CCMSLIB00005737746 1169 spectra_filtered.mgf MASSBANK.mgf 0.940039 723500.0 0 1.06857 5 0.000793457 742.539 -1 temp/spectra_filtered.mgf1169 20 Massbank:LQB00594 PE 36:2 ESI qTof Isolated Massbank Massbank M-H 742.538 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18- N/A 3 Negative MASSBANK 742.538 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C41H78NO8P MWRBNPKJOOWZPW-CLFAGFIQSA-N MWRBNPKJOOWZPW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737746 CCMSLIB00005737652 1169 spectra_filtered.mgf MASSBANK.mgf 0.940039 723500.0 0 1.06857 5 0.000793457 742.539 -1 temp/spectra_filtered.mgf1169 20 Massbank:LQB00208 PE 36:2 ESI qTof Isolated Massbank Massbank M-H 742.538 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18- N/A 3 Negative MASSBANK 742.538 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C41H78NO8P MWRBNPKJOOWZPW-CLFAGFIQSA-N MWRBNPKJOOWZPW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737652 CCMSLIB00010059271 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.939961 3485000.0 0 1.15222 4 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059271 CCMSLIB00010059350 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.939112 3485000.0 0 1.15222 3 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059350 CCMSLIB00010059513 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.938522 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059513 CCMSLIB00012344691 2470 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.938419 805000.0 0 1.05481 8 0.000198364 188.056 -1 temp/spectra_filtered.mgf2470 20 N-Acetyl-L-glutamic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 188.056 189.064 1 N/A N/A CC(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1 Negative MSNLIB-NEGATIVE 188.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344691 CCMSLIB00000222007 2584 spectra_filtered.mgf RESPECT.mgf 0.93823 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 ReSpect:PT203703 Uridine-5'-diphospho-N-acetylglucosamine sodium salt|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine|[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrim ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 606.074 0.0 1 528-04-1 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,29,31H N/A 3 Positive RESPECT 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222007 CCMSLIB00005748600 2584 spectra_filtered.mgf MASSBANK.mgf 0.938219 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PR100621 Uridine 5'-diphospho-N-acetylglucosamine|UDPAG|UDP-GlcNAc|UDP-N-acetylglucosamine ESI qTof Isolated Massbank Massbank M-H 606.074 0.0 1 528-04-1 N/A OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005748600 CCMSLIB00005759773 2584 spectra_filtered.mgf MASSBANK.mgf 0.938219 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PT203703 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|Uridine-5'-di ESI qTof Isolated Massbank Massbank M+H 606.074 0.0 1 528-04-1 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759773 CCMSLIB00006682432 2542 spectra_filtered.mgf MONA.mgf 0.937821 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMIC ACID ESI qTof isolated MoNA MoNA:MoNA034910 M-H 146.046 0.0 1 N/A N/A C(CC(=O)O)[C@@H](C(=O)O)N """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 negative MONA 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682432 CCMSLIB00010059459 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937762 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059459 CCMSLIB00010059215 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.93775 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059215 CCMSLIB00010059272 1743 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937676 3485000.0 0 1.15222 5 0.000518799 450.263 -1 temp/spectra_filtered.mgf1743 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059272 CCMSLIB00000222003 2584 spectra_filtered.mgf RESPECT.mgf 0.937587 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 ReSpect:PT203693 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose|[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 606.074 0.0 1 7277-98-7 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1/f/h18-19,29,31H N/A 3 Positive RESPECT 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222003 CCMSLIB00010059837 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.9375 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059837 CCMSLIB00010059381 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937484 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059381 CCMSLIB00005756438 2584 spectra_filtered.mgf MASSBANK.mgf 0.93747 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PT203693 [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|UDP-N-acetylgala ESI qTof Isolated Massbank Massbank M+H 606.074 0.0 1 7277-98-7 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005756438 CCMSLIB00005748767 2584 spectra_filtered.mgf MASSBANK.mgf 0.93747 1884000.0 0 0.402823 15 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PR100619 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose ESI qTof Isolated Massbank Massbank M-H 606.074 0.0 1 7277-98-7 N/A OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005748767 CCMSLIB00010059663 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937383 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059663 CCMSLIB00010059301 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937295 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059301 CCMSLIB00010059599 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937249 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059599 CCMSLIB00010059154 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.937075 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059154 CCMSLIB00010059541 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.936778 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059541 CCMSLIB00003138589 1602 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.936757 2062200.0 0 1.65893 6 0.000793457 478.293 -1 temp/spectra_filtered.mgf1602 20 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138589 CCMSLIB00010059406 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935874 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059406 CCMSLIB00010059717 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935837 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059717 CCMSLIB00010059277 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935544 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059277 CCMSLIB00010059867 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935528 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059867 CCMSLIB00010059118 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935244 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059118 CCMSLIB00010059750 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935237 692000.0 0 0.0889108 5 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059750 CCMSLIB00010059121 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.935118 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059121 CCMSLIB00010059583 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934912 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059583 CCMSLIB00010059492 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934839 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059492 CCMSLIB00010059586 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934831 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059586 CCMSLIB00010059431 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934789 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059431 CCMSLIB00010059805 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934754 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059805 CCMSLIB00010059647 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934673 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059647 CCMSLIB00003139979 1602 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.93467 2062200.0 0 1.65893 6 0.000793457 478.293 -1 temp/spectra_filtered.mgf1602 20 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139979 CCMSLIB00010059518 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934607 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059518 CCMSLIB00010059782 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934371 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059782 CCMSLIB00010059358 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934335 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059358 CCMSLIB00010059119 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934315 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059119 CCMSLIB00010059197 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934222 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059197 CCMSLIB00010059584 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934182 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059584 CCMSLIB00010059251 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.934092 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059251 CCMSLIB00010012165 1971 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.933939 5286000.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M-H 117.019 118.027 1 110-15-6 1110 C(CC(=O)O)C(=O)O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N 3 Negative GNPS-LIBRARY 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012165 CCMSLIB00010059628 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.933586 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059628 CCMSLIB00010059690 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.932536 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059690 CCMSLIB00010059183 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.931385 723500.0 0 0.246594 4 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059183 CCMSLIB00010059392 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.930389 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059392 CCMSLIB00010059678 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.930209 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059678 CCMSLIB00010059850 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.929715 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059850 CCMSLIB00010059807 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.929184 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059807 CCMSLIB00010059806 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.929026 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059806 CCMSLIB00010059646 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.92863 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059646 CCMSLIB00010059551 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.928289 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059551 CCMSLIB00010059803 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.928155 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059803 CCMSLIB00010059715 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.928147 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059715 CCMSLIB00010059117 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.928008 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059117 CCMSLIB00010059582 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.927833 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059582 CCMSLIB00010059516 1602 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.927806 2062200.0 0 0.446636 5 0.000213623 478.293 -1 temp/spectra_filtered.mgf1602 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059516 CCMSLIB00010082966 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.926234 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082966 CCMSLIB00010059586 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.922437 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059586 CCMSLIB00010086725 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.922124 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086725 CCMSLIB00010059121 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.92191 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059121 CCMSLIB00005737718 1187 spectra_filtered.mgf MASSBANK.mgf 0.921476 13432000.0 0 9.84029 11 0.0067749 688.493 -1 temp/spectra_filtered.mgf1187 20 Massbank:LQB00559 PE 32:1 ESI qTof Isolated Massbank Massbank M-H 688.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14- N/A 3 Negative MASSBANK 688.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H72NO8P CZOSTDZGCCEZTJ-PEZBUJJGSA-N CZOSTDZGCCEZTJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737718 CCMSLIB00005737459 1187 spectra_filtered.mgf MASSBANK.mgf 0.921476 13432000.0 0 9.84029 11 0.0067749 688.493 -1 temp/spectra_filtered.mgf1187 20 Massbank:LQB00173 PE 32:1 ESI qTof Isolated Massbank Massbank M-H 688.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14- N/A 3 Negative MASSBANK 688.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H72NO8P CZOSTDZGCCEZTJ-PEZBUJJGSA-N CZOSTDZGCCEZTJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737459 CCMSLIB00010059800 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.920514 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059800 CCMSLIB00003137341 1768 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.920121 5885700.0 0 1.95678 7 0.00088501 452.278 -1 temp/spectra_filtered.mgf1768 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Kevin Bush Data deposited by fevargas M-H 452.279 453.285 1 53862354 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 452.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137341 CCMSLIB00010059200 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.919977 2764000.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059200 CCMSLIB00010059351 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.9199 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059351 CCMSLIB00010059586 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.919882 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059586 CCMSLIB00010087200 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.91967 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087200 CCMSLIB00006124752 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.919668 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124752 CCMSLIB00010083629 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.919433 2764000.0 0 0.202426 4 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083629 CCMSLIB00010059121 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.919281 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059121 CCMSLIB00006124753 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.919129 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124753 CCMSLIB00010059807 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.919015 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059807 CCMSLIB00006124754 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.918449 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124754 CCMSLIB00010079308 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.91827 2764000.0 0 0.202426 4 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079308 CCMSLIB00006124755 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.917551 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124755 CCMSLIB00010059356 1781 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.917516 2722000.0 0 1.31463 5 0.000610352 464.277 -1 temp/spectra_filtered.mgf1781 2 PE(17:1/0:0); [M-H]- C22H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 464.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 464.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059356 CCMSLIB00005737042 1171 spectra_filtered.mgf MASSBANK.mgf 0.917411 16759000.0 0 5.08991 12 0.00366211 719.488 -1 temp/spectra_filtered.mgf1171 9 Massbank:LQB00238 PG 32:1 ESI qTof Isolated Massbank Massbank M-H 719.484 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- N/A 3 Negative MASSBANK 719.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H73O10P NOFOTAHTYLXZNV-PEZBUJJGSA-N NOFOTAHTYLXZNV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737042 CCMSLIB00005737569 1171 spectra_filtered.mgf MASSBANK.mgf 0.917411 16759000.0 0 5.08991 12 0.00366211 719.488 -1 temp/spectra_filtered.mgf1171 9 Massbank:LQB00624 PG 32:1 ESI qTof Isolated Massbank Massbank M-H 719.484 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- N/A 3 Negative MASSBANK 719.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H73O10P NOFOTAHTYLXZNV-PEZBUJJGSA-N NOFOTAHTYLXZNV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737569 CCMSLIB00003137341 1784 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.917351 13846000.0 0 1.55193 7 0.000701904 452.278 -1 temp/spectra_filtered.mgf1784 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Kevin Bush Data deposited by fevargas M-H 452.279 453.285 1 53862354 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 452.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137341 CCMSLIB00010084936 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.916775 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084936 CCMSLIB00006124751 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.915622 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124751 CCMSLIB00010059661 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.91516 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059661 CCMSLIB00010085602 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.914998 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085602 CCMSLIB00010059230 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.91496 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059230 CCMSLIB00010059513 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.91478 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059513 CCMSLIB00010059520 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.914465 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059520 CCMSLIB00010059711 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.914211 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059711 CCMSLIB00010059355 1762 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.914099 1110200.0 0 1.31463 4 0.000610352 464.277 -1 temp/spectra_filtered.mgf1762 2 PE(17:1/0:0); [M-H]- C22H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 464.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 464.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059355 CCMSLIB00010063945 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.912968 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063945 CCMSLIB00006118783 1002 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.912927 1097700.0 0 3.56316 3 0.000488281 137.036 -1 temp/spectra_filtered.mgf1002 3 Urocanic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 137.036 0.0 1 N/A c1c(nc[nH]1)/C=C/C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 137.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N LOIYMIARKYCTBW Organoheterocyclic compounds Azoles Imidazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118783 CCMSLIB00010059474 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.912804 13432000.0 0 1.15246 11 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059474 CCMSLIB00010059272 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.912776 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059272 CCMSLIB00010059434 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.912326 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059434 CCMSLIB00006118781 1002 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.912254 1097700.0 0 3.56316 3 0.000488281 137.036 -1 temp/spectra_filtered.mgf1002 3 Urocanic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 137.036 0.0 1 N/A c1c(nc[nH]1)/C=C/C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 137.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N LOIYMIARKYCTBW Organoheterocyclic compounds Azoles Imidazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118781 CCMSLIB00006124756 1051 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.912207 1068900.0 0 0.0 4 0.0 103.04 -1 temp/spectra_filtered.mgf1051 13 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 103.04 0.0 1 N/A C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 103.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N WHBMMWSBFZVSSR Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124756 CCMSLIB00010059392 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911961 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059392 CCMSLIB00010065956 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911833 2764000.0 0 0.202426 4 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065956 CCMSLIB00010059280 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911819 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059280 CCMSLIB00010084601 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911544 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084601 CCMSLIB00010059678 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911503 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059678 CCMSLIB00010059541 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911458 1031100.0 0 0.266733 6 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059541 CCMSLIB00010060568 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911156 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010060568 CCMSLIB00010059850 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.911124 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059850 CCMSLIB00010085259 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.910281 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085259 CCMSLIB00010059719 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.910218 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059719 CCMSLIB00010059215 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909945 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059215 CCMSLIB00010059750 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909877 1031100.0 0 0.266733 6 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059750 CCMSLIB00010059459 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909736 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059459 CCMSLIB00010059837 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.90973 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059837 CCMSLIB00010059381 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.90968 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059381 CCMSLIB00010059663 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909649 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059663 CCMSLIB00010059301 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909545 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059301 CCMSLIB00010059599 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909501 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059599 CCMSLIB00010059551 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.90929 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059551 CCMSLIB00010079316 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.909177 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079316 CCMSLIB00010059154 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.908749 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059154 CCMSLIB00010059153 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.908149 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059153 CCMSLIB00010059200 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.907622 5885700.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059200 CCMSLIB00010059199 1636 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.907305 2764000.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1636 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059199 CCMSLIB00010059597 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.906537 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059597 CCMSLIB00010059380 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.905226 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059380 CCMSLIB00010059250 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.905142 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059250 CCMSLIB00010059200 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.904979 13846000.0 0 0.607277 5 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059200 CCMSLIB00005737718 444 spectra_filtered.mgf MASSBANK.mgf 0.904496 7928000.0 0 8.06727 10 0.0055542 688.492 -1 temp/spectra_filtered.mgf444 20 Massbank:LQB00559 PE 32:1 ESI qTof Isolated Massbank Massbank M-H 688.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14- N/A 3 Negative MASSBANK 688.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H72NO8P CZOSTDZGCCEZTJ-PEZBUJJGSA-N CZOSTDZGCCEZTJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737718 CCMSLIB00005737459 444 spectra_filtered.mgf MASSBANK.mgf 0.904496 7928000.0 0 8.06727 10 0.0055542 688.492 -1 temp/spectra_filtered.mgf444 20 Massbank:LQB00173 PE 32:1 ESI qTof Isolated Massbank Massbank M-H 688.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14- N/A 3 Negative MASSBANK 688.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C37H72NO8P CZOSTDZGCCEZTJ-PEZBUJJGSA-N CZOSTDZGCCEZTJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737459 CCMSLIB00010059627 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.904421 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059627 CCMSLIB00010059405 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.904225 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059405 CCMSLIB00010059689 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.90374 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059689 CCMSLIB00010059866 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.903502 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059866 CCMSLIB00010059214 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.903318 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059214 CCMSLIB00010059491 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.903229 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059491 CCMSLIB00010059835 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.902851 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059835 CCMSLIB00010059540 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.902654 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059540 CCMSLIB00010059780 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.902131 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059780 CCMSLIB00010059320 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.901909 13432000.0 0 1.15246 10 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059320 CCMSLIB00010059119 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.901549 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059119 CCMSLIB00010059584 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.901125 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059584 CCMSLIB00010059717 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.900603 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059717 CCMSLIB00010059507 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.900134 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059507 CCMSLIB00010059114 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.899929 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059114 CCMSLIB00010059798 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.899765 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059798 CCMSLIB00010059182 1169 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.899416 723500.0 0 0.246594 3 0.000183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1/18:1); [M-H]- C41H77N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 742.539 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 742.539 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059182 CCMSLIB00010059346 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.89929 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059346 CCMSLIB00010059794 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.899199 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059794 CCMSLIB00010059706 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.899143 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059706 CCMSLIB00010059277 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.898997 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059277 CCMSLIB00010059267 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.898831 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059267 CCMSLIB00010059119 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.898433 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059119 CCMSLIB00010059584 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.897994 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059584 CCMSLIB00006122867 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.897655 5286000.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122867 CCMSLIB00010059118 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.89742 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059118 CCMSLIB00010059805 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.897118 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059805 CCMSLIB00010059583 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.8971 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059583 CCMSLIB00006122861 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.896693 5286000.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122861 CCMSLIB00010059431 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.896532 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059431 CCMSLIB00010059518 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.896466 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059518 CCMSLIB00010059458 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.896272 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059458 CCMSLIB00010059358 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.896078 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059358 CCMSLIB00006122865 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.895989 5286000.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122865 CCMSLIB00010059647 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.895929 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059647 CCMSLIB00006122863 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.895719 5286000.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122863 CCMSLIB00010059197 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.895604 10959000.0 0 1.46752 6 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059197 CCMSLIB00010059297 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.895433 692000.0 0 0.0889108 4 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059297 CCMSLIB00010059677 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.895331 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059677 CCMSLIB00010059806 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.895041 10959000.0 0 1.46752 5 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059806 CCMSLIB00010059230 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.893358 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059230 CCMSLIB00010059767 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.893332 13432000.0 0 1.15246 10 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059767 CCMSLIB00010059732 1171 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.892211 16759000.0 0 2.29045 10 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 PG(16:0/16:1); [M-H]- C38H72O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 719.486 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 719.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059732 CCMSLIB00010059424 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.892185 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059424 CCMSLIB00010059355 1781 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.891641 2722000.0 0 1.31463 4 0.000610352 464.277 -1 temp/spectra_filtered.mgf1781 2 PE(17:1/0:0); [M-H]- C22H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 464.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 464.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059355 CCMSLIB00010059390 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.891616 13432000.0 0 1.15246 10 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059390 CCMSLIB00003138496 1761 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.891406 10959000.0 0 0.638051 5 0.000305176 478.294 -1 temp/spectra_filtered.mgf1761 20 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M-H 478.294 0.0 1 89576294 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 478.294 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138496 CCMSLIB00005740737 2132 spectra_filtered.mgf MASSBANK.mgf 0.891159 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid ESI qTof Isolated Massbank Massbank M-H 117.019 0.0 1 110-15-6 N/A OC(=O)CCC(O)=O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 3 Negative MASSBANK 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740737 CCMSLIB00000222672 2132 spectra_filtered.mgf RESPECT.mgf 0.890959 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 117.019 0.0 1 110-15-6 N/A C(CC(=O)O)C(=O)O 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H N/A 3 Positive RESPECT 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222672 CCMSLIB00010059474 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.890895 7928000.0 0 0.620553 10 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059474 CCMSLIB00006676472 1354 spectra_filtered.mgf GNPS-NUTRI-METAB-FEM-NEG.mgf 0.890755 19408000.0 0 16.7059 3 0.00650024 389.105 -1 temp/spectra_filtered.mgf1354 4 Alfa_hydroxy_hippuric_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M-H 389.099 195.053 -1 63-37-6 450272.0 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) N/A 1 Negative GNPS-NUTRI-METAB-FEM-NEG 389.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 GCWCVCCEIQXUQU-UHFFFAOYSA-N GCWCVCCEIQXUQU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006676472 CCMSLIB00010059271 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.890577 20497000.0 0 0.881106 4 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059271 CCMSLIB00010059519 1761 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.890426 10959000.0 0 1.46752 5 0.000701904 478.294 -1 temp/spectra_filtered.mgf1761 20 PE(18:1/0:0); [M-H]- C23H45N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 478.293 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 478.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059519 CCMSLIB00010063390 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.888471 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063390 CCMSLIB00003137726 1768 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.888416 5885700.0 0 1.95678 7 0.00088501 452.278 -1 temp/spectra_filtered.mgf1768 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M-H 452.279 0.0 1 53862354 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 452.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137726 CCMSLIB00010082966 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.888144 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082966 CCMSLIB00010059350 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.888032 20497000.0 0 0.881106 3 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059350 CCMSLIB00006122869 1971 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.887887 5286000.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf1971 20 Succinic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122869 CCMSLIB00010059848 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.887559 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059848 CCMSLIB00010082966 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.886815 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082966 CCMSLIB00010059550 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.886041 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059550 CCMSLIB00006676466 1354 spectra_filtered.mgf GNPS-NUTRI-METAB-FEM-NEG.mgf 0.885861 19408000.0 0 16.7059 3 0.00650024 389.105 -1 temp/spectra_filtered.mgf1354 4 Alfa_hydroxy_hippuric_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M-H 389.099 195.053 -1 63-37-6 450272.0 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) N/A 1 Negative GNPS-NUTRI-METAB-FEM-NEG 389.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 GCWCVCCEIQXUQU-UHFFFAOYSA-N GCWCVCCEIQXUQU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006676466 CCMSLIB00010059506 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.885528 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059506 CCMSLIB00003137726 1784 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.885461 13846000.0 0 1.55193 7 0.000701904 452.278 -1 temp/spectra_filtered.mgf1784 20 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M-H 452.279 0.0 1 53862354 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 452.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137726 CCMSLIB00010083629 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.884728 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083629 CCMSLIB00005737772 1167 spectra_filtered.mgf MASSBANK.mgf 0.88431 1258000.0 0 4.08254 8 0.00305176 747.517 -1 temp/spectra_filtered.mgf1167 20 Massbank:LQB00241 PG 34:1 ESI qTof Isolated Massbank Massbank M-H 747.514 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17- N/A 3 Negative MASSBANK 747.514 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H77O10P PAZGBAOHGQRCBP-ZCXUNETKSA-N PAZGBAOHGQRCBP Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737772 CCMSLIB00005737831 1167 spectra_filtered.mgf MASSBANK.mgf 0.88431 1258000.0 0 4.08254 8 0.00305176 747.517 -1 temp/spectra_filtered.mgf1167 20 Massbank:LQB00627 PG 34:1 ESI qTof Isolated Massbank Massbank M-H 747.514 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17- N/A 3 Negative MASSBANK 747.514 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H77O10P PAZGBAOHGQRCBP-ZCXUNETKSA-N PAZGBAOHGQRCBP Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737831 CCMSLIB00010059665 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.884102 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059665 CCMSLIB00010080406 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.883995 13432000.0 0 1.15246 6 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080406 CCMSLIB00010059345 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.883756 20497000.0 0 0.881106 6 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059345 CCMSLIB00010059745 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.883692 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059745 CCMSLIB00010059218 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.883517 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059218 CCMSLIB00010059454 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.882935 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059454 CCMSLIB00010059296 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.882507 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059296 CCMSLIB00006676463 1354 spectra_filtered.mgf GNPS-NUTRI-METAB-FEM-NEG.mgf 0.882195 19408000.0 0 16.7059 3 0.00650024 389.105 -1 temp/spectra_filtered.mgf1354 4 Alfa_hydroxy_hippuric_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M-H 389.099 195.053 -1 63-37-6 450272.0 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) N/A 1 Negative GNPS-NUTRI-METAB-FEM-NEG 389.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 GCWCVCCEIQXUQU-UHFFFAOYSA-N GCWCVCCEIQXUQU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006676463 CCMSLIB00010079994 1186 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.882079 692000.0 0 0.0889108 3 6.10352e-05 686.476 -1 temp/spectra_filtered.mgf1186 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079994 CCMSLIB00010059607 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.881764 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059607 CCMSLIB00010059538 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.881755 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059538 CCMSLIB00010059379 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.88153 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059379 CCMSLIB00010059112 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.881176 20497000.0 0 0.881106 4 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059112 CCMSLIB00010081267 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.880921 5885700.0 0 0.202426 4 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081267 CCMSLIB00010059661 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.880849 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059661 CCMSLIB00010059705 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.880684 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059705 CCMSLIB00010059265 1794 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.880214 20497000.0 0 0.881106 5 0.000396729 450.262 -1 temp/spectra_filtered.mgf1794 20 PE(16:1/0:0); [M-H]- C21H41N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 450.262 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 450.262 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059265 CCMSLIB00010079316 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.879158 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079316 CCMSLIB00010059677 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.879156 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059677 CCMSLIB00010059824 1171 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.878691 16759000.0 0 2.29045 9 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 PG(16:0/16:1); [M-H]- C38H72O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 719.486 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 719.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059824 CCMSLIB00010059320 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.878629 7928000.0 0 0.620553 9 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059320 CCMSLIB00010083629 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.878573 13846000.0 0 0.607277 5 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083629 CCMSLIB00010079308 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.878254 5885700.0 0 0.202426 5 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079308 CCMSLIB00010081267 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.878075 13846000.0 0 0.607277 4 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081267 CCMSLIB00006676460 1354 spectra_filtered.mgf GNPS-NUTRI-METAB-FEM-NEG.mgf 0.877767 19408000.0 0 16.7059 3 0.00650024 389.105 -1 temp/spectra_filtered.mgf1354 4 Alfa_hydroxy_hippuric_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M-H 389.099 195.053 -1 63-37-6 450272.0 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) N/A 1 Negative GNPS-NUTRI-METAB-FEM-NEG 389.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO4 GCWCVCCEIQXUQU-UHFFFAOYSA-N GCWCVCCEIQXUQU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006676460 CCMSLIB00010086987 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.877379 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086987 CCMSLIB00010079308 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.876603 13846000.0 0 0.607277 5 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079308 CCMSLIB00010059390 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.876463 7928000.0 0 0.620553 9 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059390 CCMSLIB00010079316 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.876324 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079316 CCMSLIB00010080406 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.87609 7928000.0 0 0.620553 6 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080406 CCMSLIB00005737072 1162 spectra_filtered.mgf MASSBANK.mgf 0.874997 997200.0 0 4.02411 7 0.00311279 773.533 -1 temp/spectra_filtered.mgf1162 13 Massbank:LQB00261 PG 36:2 ESI qTof Isolated Massbank Massbank M-H 773.536 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18- N/A 3 Negative MASSBANK 773.536 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C42H79O10P DSNRWDQKZIEDDB-CLFAGFIQSA-N DSNRWDQKZIEDDB Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737072 CCMSLIB00005737657 1162 spectra_filtered.mgf MASSBANK.mgf 0.874997 997200.0 0 4.02411 7 0.00311279 773.533 -1 temp/spectra_filtered.mgf1162 13 Massbank:LQB00647 PG 36:2 ESI qTof Isolated Massbank Massbank M-H 773.536 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18- N/A 3 Negative MASSBANK 773.536 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C42H79O10P DSNRWDQKZIEDDB-CLFAGFIQSA-N DSNRWDQKZIEDDB Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737657 CCMSLIB00010059153 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.873675 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059153 CCMSLIB00010081259 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.872323 5885700.0 0 0.202426 6 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081259 CCMSLIB00010059597 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.872284 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059597 CCMSLIB00005737160 1174 spectra_filtered.mgf MASSBANK.mgf 0.872076 5263000.0 0 0.256268 8 0.000183105 714.508 -1 temp/spectra_filtered.mgf1174 20 Massbank:LQB00571 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737160 CCMSLIB00005736811 1174 spectra_filtered.mgf MASSBANK.mgf 0.872076 5263000.0 0 0.256268 8 0.000183105 714.508 -1 temp/spectra_filtered.mgf1174 20 Massbank:LQB00185 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736811 CCMSLIB00010073271 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.871897 13432000.0 0 1.15246 8 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073271 CCMSLIB00010086725 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.871837 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086725 CCMSLIB00010059848 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.87149 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059848 CCMSLIB00010059380 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.871274 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059380 CCMSLIB00010081259 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.871248 13846000.0 0 0.607277 6 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081259 CCMSLIB00010059540 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.8708 1031100.0 0 0.266733 5 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059540 CCMSLIB00010080200 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.870548 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080200 CCMSLIB00010087200 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.870362 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087200 CCMSLIB00005736811 437 spectra_filtered.mgf MASSBANK.mgf 0.870112 9133000.0 0 0.854226 8 0.000610352 714.507 -1 temp/spectra_filtered.mgf437 20 Massbank:LQB00185 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736811 CCMSLIB00005737160 437 spectra_filtered.mgf MASSBANK.mgf 0.870112 9133000.0 0 0.854226 8 0.000610352 714.507 -1 temp/spectra_filtered.mgf437 20 Massbank:LQB00571 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737160 CCMSLIB00010074150 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869956 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074150 CCMSLIB00010059199 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869788 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059199 CCMSLIB00010059550 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869626 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059550 CCMSLIB00010074888 1768 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869603 5885700.0 0 0.202426 3 9.15527e-05 452.278 -1 temp/spectra_filtered.mgf1768 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074888 CCMSLIB00010059214 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869354 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059214 CCMSLIB00010059835 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869098 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059835 CCMSLIB00010059229 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.869069 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059229 CCMSLIB00005724207 437 spectra_filtered.mgf GNPS-IOBA-NHC.mgf 0.869014 9133000.0 0 1.96473 9 0.00140381 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate N Auzeil UMR CNRS 8038 Universite de Paris M-H 714.506 715.515 1 N/A N/A [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 N/A 3 Negative GNPS-IOBA-NHC 714.506 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-AVWHJSSGSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724207 CCMSLIB00010059767 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.86899 7928000.0 0 0.620553 9 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059767 CCMSLIB00010125588 2132 spectra_filtered.mgf BERKELEY-LAB.mgf 0.868856 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 succinic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 117.019 0.0 1 N/A N/A O=C(O)CCC(=O)O """InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)""" N/A 3 Negative BERKELEY-LAB 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125588 CCMSLIB00010086725 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.86862 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086725 CCMSLIB00010079606 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.867799 9133000.0 0 0.512537 6 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079606 CCMSLIB00010080200 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.867458 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080200 CCMSLIB00010087200 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.867165 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087200 CCMSLIB00010074150 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.867107 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074150 CCMSLIB00010063945 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.866949 13846000.0 0 0.607277 4 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063945 CCMSLIB00010059199 1784 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.86664 13846000.0 0 0.607277 3 0.000274658 452.278 -1 temp/spectra_filtered.mgf1784 20 PE(16:0/0:0); [M-H]- C21H43N1O7P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 452.278 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 452.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059199 CCMSLIB00010079606 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.866192 5263000.0 0 1.1105 5 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079606 CCMSLIB00010063390 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.866075 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063390 CCMSLIB00010059473 1187 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.86571 13432000.0 0 1.15246 9 0.000793457 688.493 -1 temp/spectra_filtered.mgf1187 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059473 CCMSLIB00000222001 2584 spectra_filtered.mgf RESPECT.mgf 0.865204 1884000.0 0 0.402823 7 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 ReSpect:PT203690 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose|[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 606.074 0.0 1 7277-98-7 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1/f/h18-19,29,31H N/A 3 Positive RESPECT 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222001 CCMSLIB00005755929 2584 spectra_filtered.mgf MASSBANK.mgf 0.865138 1884000.0 0 0.402823 7 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PT203690 [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate|UDP-N-acetylgala ESI qTof Isolated Massbank Massbank M+H 606.074 0.0 1 7277-98-7 N/A CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755929 CCMSLIB00005749293 2584 spectra_filtered.mgf MASSBANK.mgf 0.865138 1884000.0 0 0.402823 7 0.000244141 606.074 -1 temp/spectra_filtered.mgf2584 20 Massbank:PR100618 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose ESI qTof Isolated Massbank Massbank M-H 606.074 0.0 1 7277-98-7 N/A OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 N/A 3 Negative MASSBANK 606.074 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H27N3O17P2 LFTYTUAZOPRMMI-UHFFFAOYSA-N LFTYTUAZOPRMMI Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749293 CCMSLIB00005724210 1169 spectra_filtered.mgf GNPS-IOBA-NHC.mgf 0.863189 723500.0 0 2.46594 4 0.00183105 742.539 -1 temp/spectra_filtered.mgf1169 20 PE(18:1_18:1) - (2-aminoethoxy)[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate N Auzeil UMR CNRS 8038 Universite de Paris M-H 742.537 743.547 1 N/A N/A [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39H,3-13,15,18,20-38,42H2,1-2H3,(H,45,46)/b16-14-,19-17-/t39-/m1/s1 N/A 3 Negative GNPS-IOBA-NHC 742.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C41H78NO8P ZTSRQLQWGSDQGP-RTJYTIBZSA-N ZTSRQLQWGSDQGP Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724210 CCMSLIB00010059458 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.862696 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059458 CCMSLIB00010079606 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.862504 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079606 CCMSLIB00006121945 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.862198 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Methylmalonic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121945 CCMSLIB00010059297 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.861679 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059297 CCMSLIB00005724207 1174 spectra_filtered.mgf GNPS-IOBA-NHC.mgf 0.861188 5263000.0 0 2.56269 9 0.00183105 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate N Auzeil UMR CNRS 8038 Universite de Paris M-H 714.506 715.515 1 N/A N/A [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 N/A 3 Negative GNPS-IOBA-NHC 714.506 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-AVWHJSSGSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724207 CCMSLIB00005736811 898 spectra_filtered.mgf MASSBANK.mgf 0.86034 1633200.0 0 1.36676 5 0.000976562 714.507 -1 temp/spectra_filtered.mgf898 20 Massbank:LQB00185 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736811 CCMSLIB00005737160 898 spectra_filtered.mgf MASSBANK.mgf 0.86034 1633200.0 0 1.36676 5 0.000976562 714.507 -1 temp/spectra_filtered.mgf898 20 Massbank:LQB00571 PE 34:2 ESI qTof Isolated Massbank Massbank M-H 714.508 0.0 1 N/A N/A CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- N/A 3 Negative MASSBANK 714.508 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-LJSPAGPLSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737160 CCMSLIB00010083274 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.860096 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083274 CCMSLIB00010114261 2132 spectra_filtered.mgf BERKELEY-LAB.mgf 0.859951 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 succinic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H 117.019 0.0 1 N/A N/A O=C(O)CCC(=O)O """InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)""" N/A 3 Negative BERKELEY-LAB 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114261 CCMSLIB00010059852 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.859038 5263000.0 0 1.1105 10 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059852 CCMSLIB00010079538 439 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.8589 1031100.0 0 0.266733 4 0.000183105 686.476 -1 temp/spectra_filtered.mgf439 20 PE(16:1/16:1); [M-H]- C37H69N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 686.476 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 686.476 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079538 CCMSLIB00010059554 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.85733 5263000.0 0 1.1105 10 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059554 CCMSLIB00010059852 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.857258 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059852 CCMSLIB00010080759 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.856773 7928000.0 0 0.620553 6 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080759 CCMSLIB00010059554 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.855537 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059554 CCMSLIB00010059852 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.855178 9133000.0 0 0.512537 9 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059852 CCMSLIB00010059554 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.8537 9133000.0 0 0.512537 9 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059554 CCMSLIB00010086987 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.853435 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086987 CCMSLIB00010059477 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.853051 5263000.0 0 1.1105 10 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059477 CCMSLIB00010059322 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.852725 5263000.0 0 1.1105 10 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059322 CCMSLIB00010059477 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.851189 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059477 CCMSLIB00010059615 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.851094 1633200.0 0 0.0 4 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059615 CCMSLIB00010081137 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.850961 7928000.0 0 0.620553 3 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081137 CCMSLIB00010059322 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.850725 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059322 CCMSLIB00010059229 444 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.850205 7928000.0 0 0.620553 8 0.000427246 688.492 -1 temp/spectra_filtered.mgf444 20 PE(16:0/16:1); [M-H]- C37H71N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 688.492 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 688.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059229 CCMSLIB00010059169 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.850105 5263000.0 0 1.1105 10 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059169 CCMSLIB00010081522 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.849782 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081522 CCMSLIB00010059675 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.849568 5263000.0 0 1.1105 9 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059675 CCMSLIB00010059477 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.849415 9133000.0 0 0.512537 9 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059477 CCMSLIB00010059615 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.849349 5263000.0 0 1.1105 8 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059615 CCMSLIB00010059322 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.849336 9133000.0 0 0.512537 9 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059322 CCMSLIB00005724207 898 spectra_filtered.mgf GNPS-IOBA-NHC.mgf 0.849292 1633200.0 0 1.45219 5 0.0010376 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate N Auzeil UMR CNRS 8038 Universite de Paris M-H 714.506 715.515 1 N/A N/A [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 N/A 3 Negative GNPS-IOBA-NHC 714.506 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H74NO8P RAMNOXDFBNFSFC-AVWHJSSGSA-N RAMNOXDFBNFSFC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724207 CCMSLIB00010059675 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.848984 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059675 CCMSLIB00010059169 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.848726 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059169 CCMSLIB00010068501 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.847923 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068501 CCMSLIB00010081522 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.847447 5263000.0 0 1.1105 4 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081522 CCMSLIB00010068501 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.846926 5263000.0 0 1.1105 4 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068501 CCMSLIB00010059233 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.845828 5263000.0 0 1.1105 9 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059233 CCMSLIB00010059169 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.845617 9133000.0 0 0.512537 9 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059169 CCMSLIB00010059233 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.845596 1633200.0 0 0.0 5 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059233 CCMSLIB00010081522 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.845373 9133000.0 0 0.512537 4 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081522 CCMSLIB00010059675 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.84537 9133000.0 0 0.512537 8 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059675 CCMSLIB00010059615 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.844185 9133000.0 0 0.512537 7 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059615 CCMSLIB00010068501 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.843869 9133000.0 0 0.512537 4 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068501 CCMSLIB00003139217 1162 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.843852 997200.0 0 5.28657 5 0.00408936 773.533 -1 temp/spectra_filtered.mgf1162 13 Spectral Match to 1,2-Distearoyl-sn-glycero-3-phospho-L-serine from NIST14 ESI HCD Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz Data deposited by alchemistmatt M-H-NH3 773.537 0.0 1 51446629 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 773.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139217 CCMSLIB00003136226 1169 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.843257 723500.0 0 2.46594 3 0.00183105 742.539 -1 temp/spectra_filtered.mgf1169 20 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Charles Ansong Data deposited by alchemistmatt M-H 742.537 0.0 1 7266537 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 742.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136226 CCMSLIB00010082425 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.843192 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082425 CCMSLIB00010059233 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.842091 9133000.0 0 0.512537 8 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059233 CCMSLIB00010082425 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.84151 5263000.0 0 1.1105 4 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082425 CCMSLIB00010063407 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.84013 5263000.0 0 1.1105 7 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063407 CCMSLIB00010073685 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.839462 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073685 CCMSLIB00010063407 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.839411 9133000.0 0 0.512537 7 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063407 CCMSLIB00010082425 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.839294 9133000.0 0 0.512537 4 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082425 CCMSLIB00010072409 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.838478 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072409 CCMSLIB00010062502 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.837118 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062502 CCMSLIB00010067881 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.83693 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067881 CCMSLIB00010074367 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.836554 5263000.0 0 1.1105 7 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074367 CCMSLIB00010074367 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.836075 9133000.0 0 0.512537 7 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074367 CCMSLIB00006122849 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.835196 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122849 CCMSLIB00010079297 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.835082 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079297 CCMSLIB00010073493 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.832868 5263000.0 0 1.1105 5 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073493 CCMSLIB00006122854 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.83279 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122854 CCMSLIB00010079783 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.832314 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079783 CCMSLIB00006121943 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.831395 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Methylmalonic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121943 CCMSLIB00010059397 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.829564 815000.0 0 0.0 6 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059397 CCMSLIB00010073493 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.82901 9133000.0 0 0.512537 5 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073493 CCMSLIB00006122859 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.828316 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122859 CCMSLIB00010081960 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.827422 5263000.0 0 1.1105 5 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081960 CCMSLIB00006122857 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.826473 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122857 CCMSLIB00010073493 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.826245 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073493 CCMSLIB00006122852 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.825991 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122852 CCMSLIB00006112588 2542 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.825898 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 D-(-)-Glutamic acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 146.046 0.0 1 N/A C(CC(=O)O)[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112588 CCMSLIB00010071663 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.825424 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010071663 CCMSLIB00010081960 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.825147 9133000.0 0 0.512537 5 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081960 CCMSLIB00010063407 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.824789 1633200.0 0 0.0 4 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063407 CCMSLIB00010074367 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.823609 1633200.0 0 0.0 4 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074367 CCMSLIB00010068317 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.822818 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068317 CCMSLIB00010086999 437 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.821428 9133000.0 0 0.512537 7 0.000366211 714.507 -1 temp/spectra_filtered.mgf437 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086999 CCMSLIB00010081960 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.821038 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081960 CCMSLIB00010062206 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.820266 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062206 CCMSLIB00010059593 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.819906 7781000.0 0 0.900583 9 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059593 CCMSLIB00006121941 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.819799 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Methylmalonic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121941 CCMSLIB00010079285 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.818219 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079285 CCMSLIB00010086999 1174 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.818088 5263000.0 0 1.1105 6 0.000793457 714.508 -1 temp/spectra_filtered.mgf1174 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086999 CCMSLIB00010059136 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.815875 7781000.0 0 0.900583 9 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059136 CCMSLIB00003136038 1162 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.813854 997200.0 0 1.18357 5 0.000915527 773.533 -1 temp/spectra_filtered.mgf1162 13 Spectral Match to 1,2-Distearoyl-sn-glycero-3-phospho-L-serine from NIST14 ESI HCD Isolated Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz Data deposited by alchemistmatt M-H-NH3 773.532 0.0 1 51446629 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 773.532 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136038 CCMSLIB00010072646 1162 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.813824 997200.0 0 0.157809 5 0.00012207 773.533 -1 temp/spectra_filtered.mgf1162 13 PG(18:1/18:1); [M-H]- C42H78O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 773.533 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 773.533 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072646 CCMSLIB00006683493 2542 spectra_filtered.mgf MONA.mgf 0.813027 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMIC ACID ESI qTof isolated MoNA MoNA:MoNA034252 M-H 146.046 0.0 1 N/A N/A C(CC(=O)O)[C@@H](C(=O)O)N """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 negative MONA 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683493 CCMSLIB00010059176 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.810745 815000.0 0 0.0 6 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059176 CCMSLIB00005737019 1180 spectra_filtered.mgf MASSBANK.mgf 0.810035 1234800.0 0 2.04437 7 0.00146484 716.523 -1 temp/spectra_filtered.mgf1180 20 Massbank:LQB00175 PE 34:1 ESI qTof Isolated Massbank Massbank M-H 716.524 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17- N/A 3 Negative MASSBANK 716.524 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-ZCXUNETKSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737019 CCMSLIB00005737364 1180 spectra_filtered.mgf MASSBANK.mgf 0.810035 1234800.0 0 2.04437 7 0.00146484 716.523 -1 temp/spectra_filtered.mgf1180 20 Massbank:LQB00561 PE 34:1 ESI qTof Isolated Massbank Massbank M-H 716.524 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC 1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17- N/A 3 Negative MASSBANK 716.524 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-ZCXUNETKSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737364 CCMSLIB00010059332 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.809312 1234800.0 0 0.681459 7 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059332 CCMSLIB00010059864 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.809276 1234800.0 0 0.681459 7 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059864 CCMSLIB00010072687 898 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.808971 1633200.0 0 0.0 3 0.0 714.507 -1 temp/spectra_filtered.mgf898 20 PE(16:1/18:1); [M-H]- C39H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 714.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 714.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072687 CCMSLIB00004716212 556 spectra_filtered.mgf MONA.mgf 0.808652 493400.0 0 9.09272 3 0.00241089 265.147 -1 temp/spectra_filtered.mgf556 1 zinniol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025149 [M-H]- 265.145 0.0 1 N/A N/A COc1c(C)c(OCC=C(C)C)cc(CO)c1CO InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 N/A 3 negative MONA 265.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O4 DUMQPTRUYCCSEZ-UHFFFAOYSA-N DUMQPTRUYCCSEZ Benzenoids Benzene and substituted derivatives Benzyl alcohols Aromatic polyketides Simple aromatic polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716212 CCMSLIB00010059404 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.808504 1234800.0 0 0.681459 7 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059404 CCMSLIB00010059779 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.807841 1234800.0 0 0.681459 6 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059779 CCMSLIB00010059490 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.80696 1234800.0 0 0.681459 6 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059490 CCMSLIB00010059565 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.806947 1234800.0 0 0.681459 7 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059565 CCMSLIB00006121938 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.806077 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Methylmalonic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121938 CCMSLIB00010059248 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.805691 1234800.0 0 0.681459 6 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059248 CCMSLIB00003137293 1162 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.804735 997200.0 0 1.18357 5 0.000915527 773.533 -1 temp/spectra_filtered.mgf1162 13 Spectral Match to 1,2-Dioleoyl-sn-glycero-3-phospho-rac-1-glycerol from NIST14 ESI HCD Isolated Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz Data deposited by alchemistmatt M-H 773.532 0.0 1 62700690 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 773.532 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137293 CCMSLIB00010068513 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.804544 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068513 CCMSLIB00006121936 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.804117 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Methylmalonic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121936 CCMSLIB00010072223 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.804047 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072223 CCMSLIB00010059625 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.802683 1234800.0 0 0.681459 6 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059625 CCMSLIB00010079752 1415 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.802329 1228900.0 0 0.824359 3 0.000396729 481.257 -1 temp/spectra_filtered.mgf1415 3 PG(16:1/0:0); [M-H]- C22H42O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 481.257 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 481.257 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079752 CCMSLIB00010059181 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.802301 1234800.0 0 0.681459 5 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059181 CCMSLIB00010068086 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.799941 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068086 CCMSLIB00006122878 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.799347 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122878 CCMSLIB00000578129 2132 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.799217 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 SUCCINATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M-H 117.019 118.027 0 110-15-6 1110 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative GNPS-EMBL-MCF 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578129 CCMSLIB00003139761 1162 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.797086 997200.0 0 9.15283 4 0.00708008 773.533 -1 temp/spectra_filtered.mgf1162 13 Spectral Match to 1,2-Dioleoyl-sn-glycero-3-phospho-rac-1-glycerol from NIST14 ESI HCD Isolated Data from Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz Data deposited by ThomasMetz M-H 773.54 0.0 1 62700690 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 773.54 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139761 CCMSLIB00010072936 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.796995 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072936 CCMSLIB00010067688 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.796191 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067688 CCMSLIB00010071999 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.795236 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010071999 CCMSLIB00006682359 2542 spectra_filtered.mgf MONA.mgf 0.795174 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMIC ACID ESI qTof isolated MoNA MoNA:MoNA034911 M-H 146.046 0.0 1 N/A N/A C(CC(=O)O)[C@@H](C(=O)O)N """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 negative MONA 146.046 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682359 CCMSLIB00010062199 1404 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.794497 1911300.0 0 1.01037 3 0.000488281 483.272 -1 temp/spectra_filtered.mgf1404 3 PG(16:0/0:0); [M-H]- C22H44O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 483.272 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 483.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062199 CCMSLIB00003140133 1180 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.791241 1234800.0 0 6.21828 7 0.00445557 716.523 -1 temp/spectra_filtered.mgf1180 20 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine from NIST14 ESI QQQ Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz Data deposited by alchemistmatt M-H 716.527 717.531 1 81495343 N/A CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 716.527 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P DVXMEPWDARXHCX-OTMQOFQLSA-N DVXMEPWDARXHCX Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140133 CCMSLIB00010059664 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.789605 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059664 CCMSLIB00010059731 1171 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.78049 16759000.0 0 2.29045 10 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 PG(16:0/16:1); [M-H]- C38H72O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 719.486 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 719.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059731 CCMSLIB00005724205 1180 spectra_filtered.mgf GNPS-IOBA-NHC.mgf 0.780108 1234800.0 0 0.766643 7 0.000549316 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate N Auzeil UMR CNRS 8038 Universite de Paris M-H 716.522 717.531 1 26662-94-2 N/A [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 N/A 3 Negative GNPS-IOBA-NHC 716.522 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724205 CCMSLIB00010059744 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.771469 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059744 CCMSLIB00010073501 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.77139 815000.0 0 0.0 4 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073501 CCMSLIB00006122876 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.771344 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122876 CCMSLIB00010059216 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.771111 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059216 CCMSLIB00010059537 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.770785 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059537 CCMSLIB00006122874 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.770453 760700.0 0 2.60792 4 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122874 CCMSLIB00010059602 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.770225 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059602 CCMSLIB00006122872 2132 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.770039 760700.0 0 2.60792 3 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 Succinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 117.019 0.0 1 N/A C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 117.019 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122872 CCMSLIB00010080020 1162 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.769515 997200.0 0 0.157809 5 0.00012207 773.533 -1 temp/spectra_filtered.mgf1162 13 PG(18:1/18:1); [M-H]- C42H78O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 773.533 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 773.533 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080020 CCMSLIB00010059453 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.769468 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059453 CCMSLIB00010060626 1145 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.769421 2021900.0 0 0.43441 4 0.000305176 702.507 -1 temp/spectra_filtered.mgf1145 1 PE(16:0/17:1); [M-H]- C38H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 702.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 702.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010060626 CCMSLIB00003137285 1180 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.76899 1234800.0 0 0.766643 4 0.000549316 716.523 -1 temp/spectra_filtered.mgf1180 20 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI QQQ Isolated Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz Data deposited by alchemistmatt M-H 716.522 717.531 1 26662942 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 N/A 3 Negative GNPS-NIST14-MATCHES 716.522 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137285 CCMSLIB00010059377 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.767794 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059377 CCMSLIB00010059295 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.767638 1258000.0 0 1.30641 5 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059295 CCMSLIB00006115138 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.766967 2295400.0 0 1.65633 6 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115138 CCMSLIB00006115136 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.766708 2295400.0 0 1.65633 6 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115136 CCMSLIB00006115143 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.766661 2295400.0 0 1.65633 6 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115143 CCMSLIB00005436394 1167 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.765973 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 [2,3-dihydroxypropoxy][3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Commercial O Laprevote UMR 8038 Universite de Paris M-H 747.518 748.525 1 268550-95-4 3 Negative GNPS-LIBRARY 747.518 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436394 CCMSLIB00005720983 1162 spectra_filtered.mgf HCE-CELL-LYSATE-LIPIDS.mgf 0.765257 997200.0 0 2.44604 5 0.00189209 773.533 -1 temp/spectra_filtered.mgf1162 13 [2.3-dihydroxypropoxy][2-[octadeca-9.12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid LC-ESI qTof Lysate O Laprevote C-TAC M-H 773.531 774.541 1 N/A N/A [H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43-44H,3-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,20-18-/t39-,40+/m0/s1 N/A 3 Negative HCE-CELL-LYSATE-LIPIDS 773.531 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C42H79O10P JPRWHUSRRGNLOV-KKUBIFFLSA-N JPRWHUSRRGNLOV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720983 CCMSLIB00006115141 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.764727 2295400.0 0 1.65633 6 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115141 CCMSLIB00010079752 1390 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.764516 841000.0 0 0.824359 3 0.000396729 481.257 -1 temp/spectra_filtered.mgf1390 1 PG(16:1/0:0); [M-H]- C22H42O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 481.257 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 481.257 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079752 CCMSLIB00010088382 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.764234 1234800.0 0 0.681459 4 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088382 CCMSLIB00010070702 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.763646 1234800.0 0 0.681459 6 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010070702 CCMSLIB00006115146 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.763371 2295400.0 0 1.65633 6 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ N/A N/A N/A Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115146 CCMSLIB00000842018 911 spectra_filtered.mgf MASSBANKEU.mgf 0.762896 228300.0 0 0.938471 3 0.000305176 325.184 -1 temp/spectra_filtered.mgf911 3 MassbankEU:SM876251 Dodecylbenzenesulfonic acid ESI LC-ESI-QFT Isolated Massbank EU Massbank [M-H]- 325.184 0.0 1 121-65-3 N/A CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O 1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) N/A 3 Negative MASSBANKEU 325.184 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3S KWXICGTUELOLSQ-UHFFFAOYSA-N KWXICGTUELOLSQ Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842018 CCMSLIB00000579572 911 spectra_filtered.mgf CASMI.mgf 0.762896 228300.0 0 0.938471 3 0.000305176 325.184 -1 temp/spectra_filtered.mgf911 3 Dodecylbenzenesulfonic acid LC-ESI Orbitrap Commercial CASMI CASMI2016 M-H 325.184 0.0 1 N/A 8172 CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O """InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)""" 1 Negative CASMI 325.184 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O3S KWXICGTUELOLSQ-UHFFFAOYSA-N KWXICGTUELOLSQ Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579572 CCMSLIB00000222589 2482 spectra_filtered.mgf RESPECT.mgf 0.762817 2295400.0 0 1.65633 3 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 ReSpect:PT210480 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|Ureidosuccinic acid|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|(2S)-2-(carbamoylamino)butanedioic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 175.036 0.0 1 923-37-5 N/A C(C(C(=O)O)NC(=O)N)C(=O)O 1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/f/h7-8,10H,6H2 N/A 3 Positive RESPECT 175.036 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222589 CCMSLIB00005744171 2482 spectra_filtered.mgf MASSBANK.mgf 0.762795 2295400.0 0 1.65633 3 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Massbank:PR100879 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|Ureidosuccinic acid|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|N-Carbamoyl-DL-aspartic acid ESI qTof Isolated Massbank Massbank M-H 175.036 0.0 1 923-37-5 N/A NC(=O)NC(CC(O)=O)C(O)=O 1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 3 Negative MASSBANK 175.036 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005744171 CCMSLIB00005758581 2482 spectra_filtered.mgf MASSBANK.mgf 0.762795 2295400.0 0 1.65633 3 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Massbank:PT210480 Carbamoyl-DL-aspartic acid|N-Carbamoylaspartate|N-(aminocarbonyl)-DL-aspartic acid|N-Carbamyl-DL-aspartic acid|(2S)-2-(carbamoylamino)butanedioic acid|Ureidosuccinic acid ESI qTof Isolated Massbank Massbank M+H 175.036 0.0 1 923-37-5 N/A C(C(C(=O)O)NC(=O)N)C(=O)O 1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 3 Negative MASSBANK 175.036 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758581 CCMSLIB00005720953 1180 spectra_filtered.mgf HCE-CELL-LYSATE-LIPIDS.mgf 0.762794 1234800.0 0 0.766643 7 0.000549316 716.523 -1 temp/spectra_filtered.mgf1180 20 (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphinic acid LC-ESI qTof Lysate O Laprevote C-TAC M-H 716.522 717.531 1 N/A N/A [H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1 N/A 3 Negative HCE-CELL-LYSATE-LIPIDS 716.522 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P BGGKMIPCFKMSNW-IEHWZJNJSA-N BGGKMIPCFKMSNW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720953 CCMSLIB00010070329 1162 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.762742 997200.0 0 0.157809 3 0.00012207 773.533 -1 temp/spectra_filtered.mgf1162 13 PG(18:1/18:1); [M-H]- C42H78O10P1 LC-ESI CID; Velos Commercial Thomas Metz Thomas Metz M-H 773.533 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 773.533 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010070329 CCMSLIB00010071352 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.762701 1234800.0 0 0.681459 7 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010071352 CCMSLIB00010073217 1162 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.762218 997200.0 0 0.157809 4 0.00012207 773.533 -1 temp/spectra_filtered.mgf1162 13 PG(18:1/18:1); [M-H]- C42H78O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 773.533 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 773.533 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073217 CCMSLIB00010059395 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.761948 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059395 CCMSLIB00010072416 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.761679 1234800.0 0 0.681459 5 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010072416 CCMSLIB00010082466 1180 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.761657 1234800.0 0 0.681459 5 0.000488281 716.523 -1 temp/spectra_filtered.mgf1180 20 PE(16:0/18:1); [M-H]- C39H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 716.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 716.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082466 CCMSLIB00005464095 2542 spectra_filtered.mgf GNPS-MSMLS.mgf 0.761624 2747000.0 0 1.35823 3 0.000198364 146.046 -1 temp/spectra_filtered.mgf2542 20 GLUTAMATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H 146.046 147.053 -1 56-86-0 N/A N[C@@H](CCC(O)=O)C(O)=O """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" N/A 1 Negative GNPS-MSMLS 146.046 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464095 CCMSLIB00010086481 1167 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.761607 1258000.0 0 1.30641 6 0.000976562 747.517 -1 temp/spectra_filtered.mgf1167 20 PG(16:0/18:1); [M-H]- C40H76O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 747.518 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 747.518 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086481 CCMSLIB00010061959 1404 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.761049 1911300.0 0 1.01037 4 0.000488281 483.272 -1 temp/spectra_filtered.mgf1404 3 PG(16:0/0:0); [M-H]- C22H44O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 483.272 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 483.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061959 CCMSLIB00004694138 911 spectra_filtered.mgf MONA.mgf 0.758745 228300.0 0 25.5258 4 0.00830078 325.184 -1 temp/spectra_filtered.mgf911 3 HYDROQUINIDINE N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003075 [M-H]- 325.192 0.0 1 N/A N/A CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 N/A 3 negative MONA 325.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26N2O2 LJOQGZACKSYWCH-UHFFFAOYSA-N LJOQGZACKSYWCH N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004694138 CCMSLIB00010063651 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.755797 7781000.0 0 0.900583 3 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063651 CCMSLIB00010061962 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.753559 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061962 CCMSLIB00010082127 1404 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.752692 1911300.0 0 1.01037 3 0.000488281 483.272 -1 temp/spectra_filtered.mgf1404 3 PG(16:0/0:0); [M-H]- C22H44O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 483.272 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 483.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082127 CCMSLIB00006115110 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.752315 2295400.0 0 1.65633 5 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115110 CCMSLIB00010082305 1171 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.747842 16759000.0 0 2.29045 5 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 PG(16:0/16:1); [M-H]- C38H72O10P1 LC-ESI CID; Velos Commercial Thomas Metz Thomas Metz M-H 719.486 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 719.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082305 CCMSLIB00006115119 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.745992 2295400.0 0 1.65633 5 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115119 CCMSLIB00010061715 1191 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.745808 2454000.0 0 0.43441 3 0.000305176 702.507 -1 temp/spectra_filtered.mgf1191 2 PE(16:0/17:1); [M-H]- C38H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 702.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 702.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061715 CCMSLIB00006115116 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.745668 2295400.0 0 1.65633 5 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115116 CCMSLIB00006115121 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.745119 2295400.0 0 1.65633 5 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115121 CCMSLIB00005737428 1171 spectra_filtered.mgf MASSBANK.mgf 0.74249 16759000.0 0 2.29045 10 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 Massbank:LQB00625 PG 32:1 ESI qTof Isolated Massbank Massbank M-H 719.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- N/A 3 Negative MASSBANK 719.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H73O10P NOFOTAHTYLXZNV-PEZBUJJGSA-N NOFOTAHTYLXZNV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737428 CCMSLIB00005737879 1171 spectra_filtered.mgf MASSBANK.mgf 0.74249 16759000.0 0 2.29045 10 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 Massbank:LQB00239 PG 32:1 ESI qTof Isolated Massbank Massbank M-H 719.486 0.0 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- N/A 3 Negative MASSBANK 719.486 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H73O10P NOFOTAHTYLXZNV-PEZBUJJGSA-N NOFOTAHTYLXZNV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Glycerophospholipids Glycerophosphoglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005737879 CCMSLIB00006115113 2482 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-NEG.mgf 0.742044 2295400.0 0 1.65633 5 0.000289917 175.036 -1 temp/spectra_filtered.mgf2482 13 Ureidosuccinic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M-H 175.036 0.0 1 N/A C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) N/A 1 Negative BIRMINGHAM-UHPLC-MS-NEG 175.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H8N2O5 HLKXYZVTANABHZ-UHFFFAOYSA-N HLKXYZVTANABHZ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115113 CCMSLIB00010059175 1176 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.737331 815000.0 0 0.0 5 0.0 728.523 -1 temp/spectra_filtered.mgf1176 16 PE(17:1/18:1); [M-H]- C40H75N1O8P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 728.523 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 728.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059175 CCMSLIB00010059822 1171 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.733658 16759000.0 0 2.29045 9 0.00164795 719.488 -1 temp/spectra_filtered.mgf1171 9 PG(16:0/16:1); [M-H]- C38H72O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 719.486 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 719.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059822 CCMSLIB00010081239 1415 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.729498 1228900.0 0 0.824359 3 0.000396729 481.257 -1 temp/spectra_filtered.mgf1415 3 PG(16:1/0:0); [M-H]- C22H42O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 481.257 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 481.257 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081239 CCMSLIB00010062199 1389 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.728381 661500.0 0 1.26296 3 0.000610352 483.273 -1 temp/spectra_filtered.mgf1389 1 PG(16:0/0:0); [M-H]- C22H44O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 483.272 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 483.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062199 CCMSLIB00006680766 2132 spectra_filtered.mgf MONA.mgf 0.727337 760700.0 0 2.60792 5 0.000305176 117.019 -1 temp/spectra_filtered.mgf2132 20 SUCCINIC ACID ESI qTof isolated MoNA MoNA:MoNA033726 M-H 117.019 0.0 1 N/A N/A C(CC(=O)O)C(=O)O """InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)""" N/A 3 negative MONA 117.019 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N KDYFGRWQOYBRFD Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680766 CCMSLIB00010061833 1191 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.725973 2454000.0 0 0.43441 3 0.000305176 702.507 -1 temp/spectra_filtered.mgf1191 2 PE(16:0/17:1); [M-H]- C38H73N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 702.507 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 702.507 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061833 CCMSLIB00010059135 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.722816 7781000.0 0 0.900583 9 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059135 CCMSLIB00010060137 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.722015 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010060137 CCMSLIB00003135763 1162 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.717882 997200.0 0 9.15283 4 0.00708008 773.533 -1 temp/spectra_filtered.mgf1162 13 Spectral Match to Nis(monooleoylglycero)phosphate (S,R Isomer) from NIST14 ESI HCD Isolated Data from Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz Data deposited by ThomasMetz M-H 773.54 0.0 1 748759468 N/A N/A N/A N/A 3 Negative GNPS-NIST14-MATCHES 773.54 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135763 CCMSLIB00010059592 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.714754 7781000.0 0 0.900583 9 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI CID; Lumos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059592 CCMSLIB00010086945 1162 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.709903 997200.0 0 0.157809 4 0.00012207 773.533 -1 temp/spectra_filtered.mgf1162 13 PG(18:1/18:1); [M-H]- C42H78O10P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 773.533 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 773.533 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086945 CCMSLIB00010059444 1165 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.706451 7781000.0 0 0.900583 7 0.000671387 745.503 -1 temp/spectra_filtered.mgf1165 6 PG(16:1/18:1); [M-H]- C40H74O10P1 LC-ESI HCD; Lumos Commercial Thomas Metz Thomas Metz M-H 745.502 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 745.502 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059444 CCMSLIB00010079278 1415 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.704388 1228900.0 0 0.824359 3 0.000396729 481.257 -1 temp/spectra_filtered.mgf1415 3 PG(16:1/0:0); [M-H]- C22H42O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 481.257 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 481.257 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079278 CCMSLIB00010065938 1395 spectra_filtered.mgf PNNL-LIPIDS-NEGATIVE.mgf 0.703194 686300.0 0 0.778987 3 0.000396729 509.288 -1 temp/spectra_filtered.mgf1395 9 PG(18:1/0:0); [M-H]- C24H46O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M-H 509.288 0.0 1 N/A N/A N/A N/A N/A 1 Negative PNNL-LIPIDS-NEGATIVE 509.288 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065938 nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114664536124020302 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114664536123022161 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114664536120014635 0ustar rootroot nf_output/clustering/0000755000000000000000000000000014664536162013773 5ustar rootrootnf_output/clustering/spectra_reformatted.mgf0000644000000000000000000106245714664536162020542 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6 PEPMASS=907.2062 CHARGE=-1 COLLISION_ENERGY=0.0 63.1942 9300.0 63.9372 9100.0 69.7349 9300.0 71.9052 8400.0 72.9782 7700.0 75.4561 8200.0 78.5752 7700.0 80.508 8500.0 80.5755 8000.0 84.1307 10000.0 85.1081 7900.0 89.4392 7700.0 100.6659 7700.0 100.8 10000.0 100.8059 27000.0 100.9976 8300.0 108.3022 9200.0 108.8058 12000.0 111.3599 7700.0 112.5155 8300.0 116.3615 8700.0 119.7393 10000.0 137.5683 9000.0 147.891 8600.0 165.8172 8200.0 167.0613 7800.0 169.0572 8100.0 176.5065 12000.0 199.3757 10000.0 201.9826 8400.0 206.6017 11000.0 227.697 11000.0 233.5927 9900.0 254.594 9100.0 255.7339 10000.0 257.8903 8600.0 270.1281 10000.0 283.4852 8400.0 288.2299 8900.0 304.2436 8600.0 330.7632 10000.0 334.2911 9300.0 351.4284 9900.0 368.5425 9700.0 383.2971 9800.0 407.0527 9100.0 417.7835 9700.0 427.0552 26000.0 447.0619 34000.0 452.1568 9800.0 462.9267 10000.0 465.1811 8900.0 467.0687 39000.0 484.2258 8800.0 487.0759 37000.0 507.079 45000.0 527.087 44000.0 547.0913 45000.0 548.631 9700.0 551.7132 11000.0 567.0986 52000.0 587.1023 45000.0 607.1098 54000.0 627.111 43000.0 647.0197 16000.0 647.1207 64000.0 654.8324 10000.0 667.13 67000.0 687.1384 76000.0 707.1408 90000.0 727.1486 79000.0 747.1547 46000.0 767.1597 20000.0 773.5638 10000.0 887.2013 35000.0 907.2082 520000.0 918.5158 10000.0 END IONS BEGIN IONS SCANS=7 PEPMASS=843.1938 CHARGE=-1 COLLISION_ENERGY=0.0 58.8364 6800.0 59.0016 7000.0 59.0089 10000.0 59.0132 410000.0 61.9877 12000.0 62.0785 7600.0 62.0848 8500.0 62.3395 7000.0 63.0418 6700.0 64.3049 7300.0 64.5865 7100.0 65.768 7800.0 66.0244 7700.0 66.0661 9400.0 67.6909 9900.0 68.3975 6900.0 71.0462 7900.0 74.9414 7900.0 75.7866 6900.0 76.1327 7600.0 76.8354 9600.0 76.9282 8800.0 80.2443 7900.0 81.6211 7100.0 82.6045 7300.0 82.9211 7900.0 84.4352 7500.0 84.6184 7800.0 85.6273 7100.0 86.8322 9500.0 91.9736 55000.0 91.9792 7200.0 92.2986 7500.0 93.6877 11000.0 93.6929 30000.0 94.3683 8000.0 94.7344 7600.0 94.8482 8200.0 99.6566 8000.0 104.733 7800.0 105.0635 7500.0 109.5001 7800.0 110.5112 7900.0 110.5563 8100.0 110.681 7800.0 111.9426 9400.0 113.0547 7700.0 115.6406 9300.0 118.4685 8700.0 119.8846 7800.0 120.3736 7500.0 127.2803 8800.0 127.609 8200.0 128.422 7200.0 129.5836 7500.0 129.7784 7900.0 137.4533 8500.0 138.753 10000.0 153.6393 8100.0 167.0832 8400.0 171.4319 8600.0 173.1068 8000.0 183.5845 8000.0 197.5193 10000.0 210.5615 9100.0 216.3669 7900.0 230.4229 8800.0 237.8708 9000.0 242.0947 8000.0 249.9998 8100.0 262.5915 10000.0 265.505 8600.0 277.5187 8900.0 316.8269 8800.0 328.8286 8300.0 335.6543 9600.0 350.9333 9100.0 383.0512 16000.0 398.0688 8700.0 403.0561 40000.0 408.7328 9200.0 409.3011 11000.0 423.0603 44000.0 423.9171 11000.0 436.9858 9500.0 443.0673 48000.0 445.9568 9400.0 449.6765 8900.0 462.1637 10000.0 463.0739 62000.0 475.4553 10000.0 483.0802 47000.0 496.2885 11000.0 503.0875 52000.0 523.0924 56000.0 530.4606 9800.0 538.5481 8900.0 540.7181 10000.0 543.0993 53000.0 563.104 52000.0 583.1108 54000.0 589.4749 9400.0 603.1165 71000.0 604.8947 8800.0 611.0807 9200.0 623.1227 82000.0 630.2418 9300.0 637.9426 9700.0 643.1296 110000.0 643.2308 14000.0 643.2939 11000.0 663.1365 100000.0 683.1454 61000.0 692.1632 9900.0 703.1483 31000.0 723.157 14000.0 773.6412 10000.0 773.7159 10000.0 782.8124 8600.0 784.5054 10000.0 790.4055 11000.0 801.7819 11000.0 803.1772 11000.0 820.4287 11000.0 823.1898 35000.0 843.1943 520000.0 843.3548 19000.0 875.0212 9300.0 END IONS BEGIN IONS SCANS=8 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=9 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=10 PEPMASS=779.1816 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 750000.0 61.9877 12000.0 86.5742 18000.0 86.5798 36000.0 91.9712 47000.0 359.0499 29000.0 379.0536 46000.0 399.0617 49000.0 419.068 59000.0 439.0719 74000.0 459.0797 69000.0 479.0831 58000.0 499.0897 78000.0 519.101 63000.0 539.1035 80000.0 559.11 79000.0 579.1173 120000.0 599.1227 140000.0 619.1285 110000.0 639.1381 51000.0 659.1428 24000.0 739.1725 20000.0 759.1763 48000.0 779.1815 680000.0 780.1957 13000.0 END IONS BEGIN IONS SCANS=11 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=12 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=13 PEPMASS=715.1695 CHARGE=-1 COLLISION_ENERGY=0.0 59.0009 9500.0 59.0133 1100000.0 59.0254 9900.0 59.4589 9100.0 61.682 12000.0 61.9879 20000.0 79.467 40000.0 91.9732 43000.0 315.0425 11000.0 335.0491 41000.0 355.0537 57000.0 375.0611 62000.0 395.0679 59000.0 415.0719 69000.0 435.0797 67000.0 455.0864 67000.0 475.0929 64000.0 495.1006 82000.0 515.1035 90000.0 535.1103 130000.0 555.1174 150000.0 575.1243 74000.0 595.1295 31000.0 675.1595 23000.0 695.1591 54000.0 715.0427 18000.0 715.1703 750000.0 715.2983 17000.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=18 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=21 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=22 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=651.1572 CHARGE=-1 COLLISION_ENERGY=0.0 54.5692 9300.0 59.0017 11000.0 59.0133 1300000.0 59.0257 12000.0 61.9879 13000.0 72.3541 33000.0 91.9724 37000.0 120.7909 12000.0 120.7974 10000.0 291.042 15000.0 311.0469 45000.0 331.0555 43000.0 351.0616 59000.0 371.067 62000.0 391.0749 60000.0 411.0812 51000.0 431.0855 56000.0 451.0939 70000.0 471.0989 97000.0 491.1053 130000.0 511.11 90000.0 531.1165 31000.0 611.1493 23000.0 631.1482 46000.0 651.043 12000.0 651.1568 600000.0 END IONS BEGIN IONS SCANS=25 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=26 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=27 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=28 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=29 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=30 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=31 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=32 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=33 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=34 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=35 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=36 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=37 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=38 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=39 PEPMASS=587.1446 CHARGE=-1 COLLISION_ENERGY=0.0 59.0016 8700.0 59.0133 1200000.0 59.0262 11000.0 61.9878 16000.0 65.2411 19000.0 91.9708 32000.0 267.0429 19000.0 287.0485 32000.0 307.0555 31000.0 327.0602 33000.0 347.0678 39000.0 367.0747 30000.0 387.0794 32000.0 407.0855 53000.0 427.0923 83000.0 447.0986 92000.0 467.1059 23000.0 547.1328 15000.0 567.1382 26000.0 587.1448 330000.0 587.2396 15000.0 END IONS BEGIN IONS SCANS=40 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=41 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=42 PEPMASS=595.1532 CHARGE=-1 COLLISION_ENERGY=0.0 56.4445 6100.0 59.0133 250000.0 61.9877 8600.0 120.5462 6600.0 144.0667 6200.0 176.5443 6800.0 186.797 6100.0 189.7567 5700.0 455.1075 8600.0 502.3312 8600.0 535.1299 8300.0 595.1541 26000.0 END IONS BEGIN IONS SCANS=43 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=44 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=45 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=46 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=47 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=48 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=49 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=50 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=51 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=52 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=53 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=54 PEPMASS=523.1319 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 300000.0 61.9879 19000.0 91.9722 24000.0 363.079 15000.0 383.0876 19000.0 523.1326 48000.0 END IONS BEGIN IONS SCANS=55 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=56 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=57 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=58 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=59 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=60 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=61 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=62 PEPMASS=531.1406 CHARGE=-1 COLLISION_ENERGY=0.0 59.0013 10000.0 59.0132 1200000.0 59.0256 9500.0 61.9879 18000.0 91.9713 22000.0 311.0714 9600.0 391.093 21000.0 411.0995 13000.0 471.1211 13000.0 531.1411 57000.0 END IONS BEGIN IONS SCANS=63 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=64 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=65 PEPMASS=565.1425 CHARGE=-1 COLLISION_ENERGY=0.0 50.2925 4600.0 52.3339 4400.0 54.4849 4600.0 56.2535 5700.0 59.0132 170000.0 60.8811 5000.0 61.0775 5200.0 61.3255 5400.0 61.6364 6200.0 61.9879 15000.0 62.1463 6200.0 63.1627 5400.0 63.943 7000.0 67.6782 4800.0 72.584 5700.0 76.0698 6200.0 79.843 4900.0 82.6951 6100.0 84.4757 5900.0 85.9495 5100.0 94.4029 6500.0 95.5393 5900.0 104.7256 5800.0 104.7959 6000.0 123.8229 6000.0 125.1834 6200.0 130.8177 6000.0 137.6842 5600.0 159.6455 6700.0 168.3202 6600.0 169.3355 7500.0 177.1192 5800.0 191.482 6200.0 225.4351 6600.0 239.0008 6500.0 243.0434 6200.0 244.8472 6100.0 261.0492 6400.0 263.0503 8500.0 265.0472 15000.0 272.1191 5800.0 284.5756 6300.0 285.0529 31000.0 302.858 6400.0 305.059 34000.0 310.9966 6300.0 325.0652 30000.0 334.418 6600.0 345.0719 25000.0 365.0784 27000.0 385.0827 27000.0 405.0905 52000.0 408.7784 6900.0 425.0971 47000.0 445.1038 26000.0 457.9187 7300.0 465.1075 26000.0 485.1151 23000.0 505.1216 54000.0 511.1652 8400.0 526.7017 6800.0 565.1417 19000.0 END IONS BEGIN IONS SCANS=66 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=67 PEPMASS=0.0 CHARGE=1 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53000.0 557.094 48000.0 577.1033 27000.0 597.1107 18000.0 617.1166 15000.0 622.0258 7900.0 637.1191 26000.0 657.1259 21000.0 689.0337 8300.0 717.1493 100000.0 722.3817 8600.0 END IONS BEGIN IONS SCANS=85 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=86 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=87 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=88 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=89 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=90 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=91 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=92 PEPMASS=653.1363 CHARGE=-1 COLLISION_ENERGY=0.0 54.3865 5300.0 57.1755 5100.0 59.0133 140000.0 59.0159 9600.0 61.988 15000.0 63.047 6300.0 72.5743 7000.0 88.9734 6100.0 91.9719 25000.0 106.0342 6200.0 132.3035 6300.0 208.0798 7000.0 285.034 8400.0 293.0219 8500.0 313.029 35000.0 333.0335 45000.0 353.0394 59000.0 373.0464 46000.0 393.0543 44000.0 413.0609 49000.0 433.0647 49000.0 453.072 78000.0 473.0778 71000.0 479.752 6900.0 493.0853 61000.0 513.0223 7100.0 513.0867 40000.0 529.5173 9000.0 533.0974 29000.0 553.1035 20000.0 573.1098 27000.0 593.1153 34000.0 653.1351 110000.0 END IONS BEGIN IONS SCANS=93 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=94 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=95 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=96 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=97 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=98 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=99 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=100 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=101 PEPMASS=589.1237 CHARGE=-1 COLLISION_ENERGY=0.0 50.4007 5200.0 50.7698 4600.0 51.5194 4800.0 53.5925 5500.0 53.8505 5100.0 53.8703 4500.0 54.812 5100.0 55.1135 4600.0 55.5003 5100.0 55.8885 5400.0 58.7887 6200.0 58.8685 5100.0 59.0133 200000.0 60.9967 6500.0 61.8365 4900.0 61.9877 25000.0 63.9094 5300.0 65.4607 6600.0 66.2587 5600.0 66.8836 6100.0 67.5311 6300.0 69.6317 5700.0 69.8243 5500.0 70.0344 6500.0 70.8347 5600.0 71.4523 5800.0 71.8373 6000.0 72.6584 6500.0 74.0377 5400.0 76.0415 5700.0 77.4532 6700.0 79.8999 7000.0 82.5772 6900.0 86.3973 6000.0 89.0885 6700.0 89.9777 6600.0 91.4491 6200.0 93.3917 6100.0 94.6975 5700.0 101.4464 6800.0 106.6499 5800.0 109.8193 6100.0 112.5786 6300.0 113.632 6300.0 114.7244 6300.0 117.5099 5900.0 122.2399 7500.0 122.5866 6500.0 123.1134 7200.0 124.1358 6200.0 124.4908 6200.0 125.5714 7700.0 129.2547 7700.0 133.161 6200.0 140.0434 6500.0 146.3728 6200.0 147.5228 5900.0 153.9998 7000.0 163.5565 6600.0 163.9016 5600.0 168.2922 6700.0 180.5885 6400.0 182.4176 6800.0 191.8141 6000.0 193.1044 6800.0 201.936 7500.0 206.9699 6700.0 208.9072 6600.0 239.9259 6400.0 247.1865 7000.0 259.6514 7200.0 261.0326 12000.0 269.0214 18000.0 289.0273 50000.0 292.2871 6500.0 309.0346 52000.0 323.64 7400.0 329.041 56000.0 339.5225 6500.0 349.0459 50000.0 365.3216 6700.0 369.0539 44000.0 389.0582 64000.0 409.0656 97000.0 429.0714 74000.0 449.0792 49000.0 453.464 6900.0 469.0847 32000.0 484.2994 6700.0 489.0905 29000.0 509.0961 36000.0 529.1033 31000.0 560.2302 7700.0 589.1248 100000.0 END IONS BEGIN IONS SCANS=102 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=103 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=104 PEPMASS=250.1445 CHARGE=-1 COLLISION_ENERGY=0.0 57.8036 17000.0 57.817 22000.0 61.9878 11000.0 62.5376 150000.0 91.9705 21000.0 91.9745 18000.0 157.8634 8000.0 214.4619 15000.0 234.1128 15000.0 250.0412 22000.0 250.0906 29000.0 250.1032 17000.0 250.1447 4400000.0 250.1981 31000.0 250.2321 10000.0 250.246 16000.0 250.2587 10000.0 267.1111 33000.0 END IONS BEGIN IONS SCANS=105 PEPMASS=0.0 CHARGE=1 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15000.0 69.2806 42000.0 69.2848 240000.0 69.5312 25000.0 73.6941 31000.0 75.2753 15000.0 75.9166 11000.0 83.0611 250000.0 85.0769 63000.0 86.0645 25000.0 91.8261 47000.0 91.9726 37000.0 101.0617 27000.0 109.277 18000.0 113.0721 36000.0 117.5732 71000.0 126.8465 17000.0 126.8541 29000.0 129.1039 23000.0 131.0825 2400000.0 131.0901 28000.0 139.0876 49000.0 143.3275 15000.0 155.8857 21000.0 170.1831 16000.0 173.0926 37000.0 176.7814 28000.0 194.0489 31000.0 194.1165 14000.0 237.2226 100000.0 239.2371 54000.0 241.7838 12000.0 241.7965 44000.0 251.317 13000.0 252.2327 110000.0 255.2055 20000.0 255.2327 1100000.0 255.2606 12000.0 264.2337 29000.0 283.1458 23000.0 294.2802 22000.0 306.2796 48000.0 307.1458 31000.0 321.291 32000.0 323.3066 2200000.0 323.3468 26000.0 367.2962 6300000.0 367.3913 41000.0 367.4849 14000.0 368.3002 34000.0 385.3069 80000.0 388.5111 16000.0 420.9182 29000.0 447.0464 14000.0 495.4145 20000.0 519.812 15000.0 528.872 34000.0 623.537 4700000.0 623.6459 23000.0 624.5411 35000.0 END IONS BEGIN IONS SCANS=1299 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1300 PEPMASS=818.5925 CHARGE=-1 COLLISION_ENERGY=0.0 79.9566 240000.0 80.9649 17000.0 91.973 33000.0 106.9807 38000.0 193.9708 21000.0 193.9799 24000.0 194.0124 38000.0 194.0492 4900000.0 194.0859 36000.0 194.1176 20000.0 194.1263 20000.0 195.0522 51000.0 196.0439 53000.0 818.5942 25000.0 END IONS BEGIN IONS SCANS=1301 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1302 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1303 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1304 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1305 PEPMASS=466.2933 CHARGE=-1 COLLISION_ENERGY=0.0 51.5789 4100.0 52.2525 3900.0 52.5313 4300.0 52.7668 3400.0 53.8476 4800.0 56.0662 5100.0 61.9877 13000.0 62.5403 4800.0 78.9582 7600.0 103.2008 5800.0 254.2223 6400.0 255.2328 240000.0 255.2542 4200.0 255.2607 6900.0 441.1573 6300.0 466.2941 100000.0 END IONS BEGIN IONS SCANS=1306 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1307 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1308 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1309 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1310 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1311 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1312 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1313 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1314 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1315 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1316 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1317 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1318 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1319 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1320 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1321 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1322 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1323 PEPMASS=464.2773 CHARGE=-1 COLLISION_ENERGY=0.0 51.5861 4300.0 51.5883 7500.0 59.8674 4500.0 60.4105 4500.0 61.9878 16000.0 66.6541 4100.0 68.7064 4500.0 78.9586 7400.0 97.866 6700.0 167.2745 5500.0 216.1862 5200.0 228.0649 12000.0 253.2171 350000.0 267.9944 6600.0 346.3589 5600.0 464.2781 140000.0 END IONS BEGIN IONS SCANS=1324 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1325 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1326 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1327 PEPMASS=595.5049 CHARGE=-1 COLLISION_ENERGY=0.0 61.9877 8000.0 66.1699 19000.0 83.0612 19000.0 85.0774 7600.0 91.9741 15000.0 131.0826 220000.0 227.2016 65000.0 255.2324 46000.0 295.2756 70000.0 323.3066 120000.0 339.2354 6200.0 339.2647 200000.0 339.306 8500.0 367.2959 340000.0 367.3425 11000.0 595.5052 400000.0 595.6005 12000.0 END IONS BEGIN IONS SCANS=1328 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1329 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1330 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1331 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1332 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1333 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1334 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1335 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1336 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1337 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1338 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1339 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1340 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1341 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1342 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1343 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1344 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1345 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1346 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1347 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1348 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1349 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1350 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1351 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1352 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1353 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1354 PEPMASS=389.1055 CHARGE=-1 COLLISION_ENERGY=0.0 79.9568 1400000.0 79.9612 82000.0 80.9651 79000.0 91.9714 200000.0 105.5309 52000.0 106.9809 150000.0 193.9775 75000.0 193.98 59000.0 194.0124 130000.0 194.0491 17000000.0 194.0849 92000.0 194.1185 89000.0 194.1272 53000.0 END IONS BEGIN IONS SCANS=1355 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1356 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1357 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1358 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1359 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1360 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1361 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1362 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1363 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1364 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1365 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1366 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1367 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1368 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1369 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1370 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1371 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1372 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1373 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1374 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1375 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1376 PEPMASS=492.3089 CHARGE=-1 COLLISION_ENERGY=0.0 54.7031 19000.0 61.9877 26000.0 78.9586 50000.0 152.9961 13000.0 154.0273 21000.0 210.0536 45000.0 228.0644 12000.0 281.2248 8600.0 281.2484 570000.0 281.2802 13000.0 492.2395 12000.0 492.3093 380000.0 492.3812 13000.0 END IONS BEGIN IONS SCANS=1377 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1378 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1379 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1380 PEPMASS=242.0779 CHARGE=-1 COLLISION_ENERGY=0.0 50.1188 2900.0 51.6519 3700.0 55.2709 3800.0 56.3845 3600.0 56.5652 3200.0 57.5136 3000.0 59.0163 3500.0 61.988 16000.0 62.2371 3500.0 62.6069 3800.0 63.8594 3700.0 64.3466 3400.0 65.8289 3400.0 66.1388 3000.0 67.0298 3800.0 69.1785 3800.0 72.0915 3500.0 72.7033 3400.0 74.5154 4100.0 75.9091 3400.0 76.7467 3400.0 77.0413 4000.0 77.3839 3900.0 77.7019 3800.0 80.1967 3300.0 80.2056 3000.0 80.3614 4200.0 80.6418 3200.0 81.0454 12000.0 84.63 4100.0 87.4615 3800.0 89.5995 3800.0 90.6317 3500.0 91.0295 5700.0 91.9716 6600.0 92.1052 3800.0 92.2103 3500.0 92.4182 3600.0 93.4204 4500.0 96.4986 3600.0 96.7273 3300.0 98.445 3900.0 99.5277 3400.0 103.9203 150000.0 103.9268 7600.0 106.0594 4200.0 107.3268 3800.0 109.0407 76000.0 110.036 11000.0 111.0066 3600.0 112.3105 3700.0 118.822 3500.0 120.2585 4100.0 136.2431 4100.0 144.6426 4600.0 149.9132 99000.0 149.9236 4500.0 152.0466 9400.0 153.6939 4500.0 155.6752 3700.0 155.6882 4200.0 157.2758 3900.0 158.9364 4000.0 162.6982 3600.0 167.9245 7500.0 188.4965 5000.0 189.832 4500.0 195.9058 76000.0 195.9226 5900.0 200.0767 3800.0 204.3914 3900.0 207.9184 3700.0 213.9164 130000.0 214.5244 4400.0 218.0122 4200.0 241.0795 4900.0 241.8991 7500.0 242.0787 27000.0 242.1466 4700.0 242.1773 5800.0 242.2192 5100.0 END IONS BEGIN IONS SCANS=1381 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1382 PEPMASS=478.2932 CHARGE=-1 COLLISION_ENERGY=0.0 50.0035 4500.0 50.2732 5100.0 51.1213 4300.0 51.8804 4500.0 52.2172 4000.0 52.5473 4300.0 53.1434 6900.0 53.1458 19000.0 53.2036 4300.0 53.4824 5100.0 53.5174 4200.0 54.0323 4900.0 54.3156 4700.0 54.3916 4300.0 54.5089 4000.0 56.2571 4400.0 57.0036 4600.0 59.5092 4600.0 60.5536 4600.0 61.5653 4800.0 61.9877 23000.0 62.9539 5000.0 63.8462 5100.0 65.9432 4900.0 67.9281 5100.0 69.6573 4400.0 71.0663 5100.0 71.5169 5400.0 73.0559 5400.0 78.1409 5100.0 78.9587 42000.0 78.9628 4800.0 79.9326 5600.0 84.8208 5300.0 87.089 4900.0 87.9219 5800.0 89.1608 5100.0 89.6063 4900.0 91.9697 11000.0 91.9751 12000.0 92.079 5800.0 98.1017 5100.0 98.3169 6000.0 100.4452 5300.0 106.2271 5600.0 109.8465 6000.0 112.5561 5100.0 114.0609 5400.0 117.189 5200.0 120.7882 5300.0 124.1991 5900.0 128.1004 5900.0 128.9536 4900.0 137.1472 5700.0 141.093 5200.0 144.1462 5000.0 152.9965 8000.0 154.0274 15000.0 154.1975 6800.0 164.1139 6200.0 166.3879 5300.0 167.0034 6400.0 171.9355 5700.0 210.0533 41000.0 222.066 6300.0 228.0636 6600.0 231.2446 6300.0 235.8074 5400.0 255.6338 5600.0 267.2029 10000.0 267.2327 500000.0 267.2618 15000.0 267.2751 8200.0 273.6672 6300.0 274.5282 6400.0 281.2488 64000.0 283.8901 6200.0 293.2757 6000.0 300.2285 6200.0 302.0192 6500.0 313.4212 5300.0 338.1819 5700.0 347.4555 5300.0 349.1086 5700.0 391.6582 5900.0 393.7166 5700.0 444.5275 6200.0 455.0744 6900.0 455.2658 6300.0 465.9218 5900.0 465.9895 5700.0 478.2239 12000.0 478.294 330000.0 499.486 5700.0 END IONS BEGIN IONS SCANS=1383 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1384 PEPMASS=466.2934 CHARGE=-1 COLLISION_ENERGY=0.0 51.8123 20000.0 61.9879 27000.0 78.9587 55000.0 152.9962 9900.0 154.0273 28000.0 194.0491 13000.0 210.0533 60000.0 228.0636 14000.0 255.1937 9100.0 255.233 620000.0 255.2529 10000.0 466.2244 8500.0 466.2933 430000.0 466.3617 13000.0 END IONS BEGIN IONS SCANS=1385 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1386 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1387 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1388 PEPMASS=464.2776 CHARGE=-1 COLLISION_ENERGY=0.0 51.5884 56000.0 61.9878 27000.0 78.9587 130000.0 91.9701 16000.0 152.9959 23000.0 154.0274 71000.0 210.0536 140000.0 228.0638 33000.0 253.2171 1600000.0 464.2779 1100000.0 END IONS BEGIN IONS SCANS=1389 PEPMASS=483.2726 CHARGE=-1 COLLISION_ENERGY=0.0 50.4785 4300.0 51.8009 4100.0 52.6378 4500.0 52.8409 4500.0 53.2243 4500.0 53.5693 4100.0 53.6966 4200.0 53.6989 15000.0 54.048 4600.0 55.1376 4500.0 55.8344 4600.0 56.1142 5200.0 57.7074 5400.0 59.3437 4900.0 59.3893 4500.0 60.8527 4400.0 60.9886 5200.0 63.9936 5300.0 64.5888 5000.0 66.2701 4900.0 66.6077 5100.0 68.1769 5100.0 68.6333 5300.0 69.9669 5800.0 75.063 5000.0 76.5211 6300.0 77.2495 5400.0 77.7833 4900.0 78.9588 18000.0 79.4848 5400.0 80.7685 4500.0 83.2382 5500.0 84.3059 5500.0 85.9867 5000.0 86.0521 5300.0 90.8468 4600.0 91.0163 5700.0 91.972 21000.0 95.6322 6400.0 97.6246 5300.0 105.8779 5200.0 107.8217 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645.3408 15000.0 645.4498 400000.0 645.5327 4800.0 652.0468 9000.0 708.4714 9900.0 716.8973 8300.0 732.3768 6100.0 732.4818 690000.0 END IONS BEGIN IONS SCANS=1805 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1806 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1807 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1808 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1809 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1810 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1811 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1812 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1813 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1814 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1815 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1816 PEPMASS=0.0 CHARGE=1 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154.1436 3800.0 162.0228 7700.0 164.0384 24000.0 178.7653 7700.0 187.8188 3900.0 188.6523 3900.0 196.6893 4000.0 197.6465 3700.0 205.8125 4100.0 209.9627 6800.0 210.0029 15000.0 210.0442 2200000.0 210.0596 69000.0 215.7113 4000.0 END IONS BEGIN IONS SCANS=1823 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1824 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1825 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1826 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1827 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1828 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1829 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1830 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1831 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1832 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1833 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1861 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1862 PEPMASS=217.0026 CHARGE=-1 COLLISION_ENERGY=0.0 59.0133 330000.0 61.9878 140000.0 90.9714 12000.0 118.9666 8800.0 122.8944 21000.0 124.8829 7400.0 124.8912 660000.0 132.9819 17000.0 170.8842 200000.0 174.9924 150000.0 186.8977 12000.0 188.8768 14000.0 188.8945 690000.0 216.8782 39000.0 217.0031 160000.0 217.0228 9400.0 END IONS BEGIN IONS SCANS=1863 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1864 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1865 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1866 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1867 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1868 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1869 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1870 PEPMASS=0.0 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SCANS=1884 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1885 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1886 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1887 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1888 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1889 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1890 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1891 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1892 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1893 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1894 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1895 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1896 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1897 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1898 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1899 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1900 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1901 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1902 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1903 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1904 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1905 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1906 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1907 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1908 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1909 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1910 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1911 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1912 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1913 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1914 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1915 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1916 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1917 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1918 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1919 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1920 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1921 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1922 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1923 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1924 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1925 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1926 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1927 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1928 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1929 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1930 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1931 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1932 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1933 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1934 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1935 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1936 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1937 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1938 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1939 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1940 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1941 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1942 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1943 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1944 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1945 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1946 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1947 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1948 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1949 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1950 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1951 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1952 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1953 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1954 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1955 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1956 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1957 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1958 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1959 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1960 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1961 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1962 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1963 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1964 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1965 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1966 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1967 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1968 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1969 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1970 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1971 PEPMASS=117.0193 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 13000.0 71.0136 17000.0 72.9857 19000.0 73.0121 31000.0 73.0207 26000.0 73.0291 4400000.0 73.0375 31000.0 73.045 28000.0 73.0751 17000.0 74.0323 8400.0 99.0088 460000.0 99.0153 16000.0 99.9258 310000.0 100.9261 16000.0 116.8927 10000.0 116.922 41000.0 116.9286 1500000.0 116.9636 10000.0 117.0109 20000.0 117.0194 940000.0 117.0279 22000.0 117.9285 35000.0 END IONS BEGIN IONS SCANS=1972 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1973 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1974 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1975 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1976 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1977 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1978 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1979 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1980 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1981 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1982 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1983 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1984 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1985 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1986 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1987 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1988 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1989 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1990 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1991 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1992 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1993 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1994 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1995 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1996 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1997 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1998 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1999 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2000 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2001 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS 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COLLISION_ENERGY=0.0 67.3444 64000.0 78.9587 480000.0 78.9633 16000.0 91.9698 16000.0 96.9696 100000.0 111.0201 80000.0 158.9253 310000.0 174.9798 25000.0 176.9358 96000.0 260.9576 15000.0 272.957 160000.0 282.0383 150000.0 300.0482 28000.0 305.018 26000.0 323.0285 34000.0 362.0049 56000.0 384.9842 170000.0 402.9949 58000.0 605.9733 17000.0 606.0744 1100000.0 606.1764 15000.0 END IONS BEGIN IONS SCANS=2585 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2586 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2587 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2588 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2589 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2590 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2591 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2592 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2593 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2594 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2595 PEPMASS=196.9758 CHARGE=-1 COLLISION_ENERGY=0.0 71.0134 470000.0 78.9587 110000.0 79.9569 40000.0 80.9462 12000.0 80.9649 2600000.0 80.9851 16000.0 90.9859 15000.0 91.9706 22000.0 108.9967 29000.0 134.9755 100000.0 152.9737 23000.0 152.9863 700000.0 152.9966 10000.0 178.9655 29000.0 196.8942 9500.0 196.938 41000.0 196.9572 31000.0 196.9759 750000.0 196.9947 14000.0 END IONS BEGIN IONS SCANS=2596 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2597 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2598 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2599 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2600 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2601 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2602 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2603 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2604 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2605 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2606 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2607 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2608 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2609 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2610 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2611 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2612 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2613 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2614 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2615 PEPMASS=536.1725 CHARGE=-2 COLLISION_ENERGY=0.0 83.0136 21000.0 86.0246 27000.0 87.0087 11000.0 89.0241 21000.0 91.9721 8500.0 100.0403 120000.0 101.0243 44000.0 112.0403 28000.0 114.0198 55000.0 115.0037 180000.0 119.035 54000.0 126.056 33000.0 128.0353 24000.0 140.0356 19000.0 142.0507 32000.0 154.051 92000.0 197.0568 19000.0 198.041 10000.0 202.072 22000.0 216.0509 17000.0 258.0607 9200.0 262.093 66000.0 273.5653 17000.0 314.0517 10000.0 315.0828 29000.0 324.0879 61000.0 384.1087 52000.0 384.6098 9500.0 425.6293 79000.0 426.1273 17000.0 432.1262 21000.0 434.5722 14000.0 434.6333 390000.0 435.1359 86000.0 536.1736 260000.0 536.6755 83000.0 548.1388 8800.0 649.1779 12000.0 653.2156 26000.0 778.2606 15000.0 870.2767 20000.0 END IONS BEGIN IONS SCANS=2616 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2617 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2618 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2619 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2620 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2621 PEPMASS=617.199 CHARGE=-2 COLLISION_ENERGY=0.0 86.0245 54000.0 87.0086 11000.0 89.0244 26000.0 94.03 27000.0 96.0091 10000.0 98.0611 9900.0 100.0404 280000.0 101.0245 83000.0 108.0458 32000.0 110.0244 14000.0 112.0404 150000.0 113.0248 21000.0 114.0196 200000.0 115.0037 350000.0 119.035 130000.0 126.056 220000.0 128.0356 50000.0 133.0137 8000.0 136.0403 31000.0 140.0348 45000.0 140.7549 29000.0 142.0508 110000.0 152.0361 11000.0 154.0509 500000.0 154.3014 31000.0 154.3644 19000.0 155.0549 15000.0 180.031 14000.0 197.0565 75000.0 198.0406 80000.0 198.0578 11000.0 202.0717 130000.0 216.0509 27000.0 220.0826 23000.0 240.0511 13000.0 262.0928 370000.0 263.0967 29000.0 335.1109 37000.0 354.5914 26000.0 378.1029 14000.0 396.1108 35000.0 405.115 51000.0 405.6187 11000.0 414.1147 26000.0 465.1353 280000.0 465.6378 46000.0 476.1022 15000.0 494.1158 19000.0 506.6545 300000.0 507.1567 77000.0 515.5796 16000.0 515.6597 900000.0 515.7397 16000.0 516.1614 180000.0 576.1678 56000.0 577.1543 24000.0 595.1597 41000.0 615.2291 10000.0 617.1996 1600000.0 617.7014 500000.0 635.2051 95000.0 636.1962 18000.0 710.1906 17000.0 719.224 16000.0 793.2209 12000.0 797.2612 16000.0 798.2439 25000.0 811.2398 19000.0 857.2782 45000.0 913.2692 10000.0 931.2762 21000.0 940.3171 53000.0 1032.3302 69000.0 1033.3295 19000.0 END IONS BEGIN IONS SCANS=2622 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2623 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2624 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2625 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2626 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2627 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2628 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2629 PEPMASS=515.1672 CHARGE=-2 COLLISION_ENERGY=0.0 72.9927 150000.0 80.0503 8200.0 82.0297 8200.0 83.0135 34000.0 86.0244 30000.0 87.0087 7500.0 89.0246 7100.0 91.9709 7500.0 96.0089 13000.0 98.0247 17000.0 100.0404 96000.0 101.0246 19000.0 108.0455 11000.0 112.0404 36000.0 114.0194 58000.0 115.0036 160000.0 115.0111 12000.0 119.0355 10000.0 126.056 44000.0 128.0353 21000.0 140.0352 27000.0 142.0508 42000.0 154.051 100000.0 197.0572 16000.0 198.0407 16000.0 202.0712 39000.0 216.0513 19000.0 220.0824 51000.0 258.0609 9500.0 269.0777 14000.0 270.0622 11000.0 273.565 24000.0 293.0991 9200.0 315.0842 20000.0 324.0897 45000.0 332.0612 8600.0 363.1045 79000.0 363.6052 10000.0 404.6225 110000.0 405.1265 20000.0 413.5742 13000.0 413.6283 460000.0 414.1303 93000.0 415.1 7300.0 432.1272 8700.0 433.1105 11000.0 515.1678 230000.0 515.6701 70000.0 557.1769 12000.0 593.1911 16000.0 611.2033 32000.0 653.2225 17000.0 736.2559 26000.0 828.2658 47000.0 END IONS BEGIN IONS SCANS=2630 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2631 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2632 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2633 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2634 PEPMASS=596.1938 CHARGE=-2 COLLISION_ENERGY=0.0 83.0136 40000.0 84.0453 16000.0 86.0245 47000.0 89.0242 29000.0 91.9703 31000.0 91.976 17000.0 94.0297 23000.0 96.0089 16000.0 98.0246 23000.0 98.0613 11000.0 99.0086 13000.0 100.0403 130000.0 101.0242 39000.0 108.0454 37000.0 110.0244 12000.0 112.0406 130000.0 113.024 11000.0 114.0195 130000.0 115.0037 260000.0 115.0119 13000.0 119.0349 20000.0 123.6652 11000.0 126.056 180000.0 128.0352 40000.0 134.171 10000.0 135.4703 19000.0 136.0404 35000.0 140.0353 40000.0 142.051 86000.0 149.05 21000.0 154.0383 15000.0 154.051 410000.0 154.0638 14000.0 155.0554 13000.0 164.0344 11000.0 180.0303 17000.0 197.0567 38000.0 198.0407 52000.0 202.0719 130000.0 216.0513 25000.0 220.0822 180000.0 221.0863 11000.0 275.0871 14000.0 293.0975 39000.0 354.5911 33000.0 378.1047 10000.0 396.1083 35000.0 405.1161 29000.0 444.1302 230000.0 444.6331 46000.0 476.1012 11000.0 485.5777 13000.0 485.6493 300000.0 486.1498 60000.0 494.1152 25000.0 494.5796 17000.0 494.6548 680000.0 494.7297 17000.0 495.1568 160000.0 576.1677 38000.0 577.1608 13000.0 593.1949 87000.0 594.1957 13000.0 595.1618 41000.0 596.1943 1200000.0 596.6016 14000.0 596.696 360000.0 597.1959 15000.0 755.25 27000.0 798.2369 27000.0 815.2683 38000.0 889.2612 26000.0 898.3054 57000.0 972.296 17000.0 990.312 63000.0 991.3258 17000.0 END IONS BEGIN IONS SCANS=2635 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2636 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2637 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2638 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2639 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2640 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2641 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2642 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2643 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2644 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2645 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2646 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2647 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2648 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2649 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2650 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2651 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2652 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2653 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2654 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2655 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2656 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2657 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2658 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2659 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2660 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2661 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2662 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2663 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2664 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2665 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2666 PEPMASS=224.9707 CHARGE=-1 COLLISION_ENERGY=0.0 57.0338 7000.0 71.0134 240000.0 73.0291 27000.0 79.9571 17000.0 80.96 12000.0 80.9649 1100000.0 91.9731 11000.0 96.9602 46000.0 99.0088 150000.0 101.0245 460000.0 108.9967 15000.0 134.9756 30000.0 145.0143 1100000.0 145.0263 8600.0 150.9704 14000.0 152.9863 210000.0 180.9815 58000.0 224.9711 640000.0 225.0041 10000.0 END IONS BEGIN IONS SCANS=2667 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2668 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2669 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2670 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2671 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2672 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2673 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2674 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2675 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2676 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2677 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2678 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2679 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2680 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2681 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2682 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2683 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2684 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2685 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2686 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2687 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2688 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2689 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2690 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2691 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2692 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2693 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2694 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2695 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2696 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2697 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2698 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2699 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2700 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2701 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2702 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2703 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2704 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2705 PEPMASS=255.2327 CHARGE=-1 COLLISION_ENERGY=0.0 51.3267 3400.0 55.994 3900.0 58.797 3500.0 63.8094 5400.0 64.6791 3500.0 92.6097 3900.0 208.4774 5300.0 240.457 5500.0 255.1998 11000.0 255.233 740000.0 256.4885 4600.0 END IONS BEGIN IONS SCANS=2706 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2707 PEPMASS=325.1838 CHARGE=-1 COLLISION_ENERGY=0.0 91.9718 6600.0 183.0114 53000.0 325.1841 490000.0 325.228 8500.0 325.2722 13000.0 325.3082 28000.0 END IONS BEGIN IONS SCANS=2708 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2709 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2710 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2711 PEPMASS=283.2639 CHARGE=-1 COLLISION_ENERGY=0.0 70.8176 32000.0 91.9713 9300.0 283.1966 12000.0 283.2642 1300000.0 283.4027 7300.0 END IONS BEGIN IONS SCANS=2712 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2713 PEPMASS=311.1684 CHARGE=-1 COLLISION_ENERGY=0.0 77.7938 27000.0 79.9569 8300.0 91.9726 13000.0 183.0116 140000.0 184.02 14000.0 197.0281 8600.0 216.0094 21000.0 311.1685 1200000.0 311.2596 17000.0 311.2933 46000.0 END IONS nf_output/clustering/specs_ms.mgf0000644000000000000000000033177114664536127016317 0ustar rootrootBEGIN IONS FEATURE_ID=1051 PEPMASS=103.0400 SCANS=1051 RTINSECONDS=146.292 CHARGE=1- MSLEVEL=2 MERGED_STATS=34 / 43 (9 removed due to low quality, 0 removed due to low cosine). 57.0339 1.9E4 59.0016 8.9E3 59.0133 1.0E6 59.0257 1.0E4 61.9878 1.4E4 73.0290 8.5E3 85.0294 1.7E4 91.9722 2.9E4 103.0402 1.9E5 103.0466 1.1E4 END IONS BEGIN IONS FEATURE_ID=1010 PEPMASS=112.9856 SCANS=1010 RTINSECONDS=104.124 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 41 (36 removed due to low quality, 0 removed due to low cosine). 51.1559 4.5E4 51.5615 4.2E4 51.5758 2.3E4 51.7637 4.2E4 54.1649 3.1E4 54.2586 4.3E4 54.6905 6.0E4 57.0341 3.5E4 58.0566 4.6E4 61.7629 2.8E4 62.5524 2.9E4 62.7188 3.0E4 65.1180 6.7E4 67.0147 2.9E4 68.9804 1.7E5 68.9820 9.1E4 68.9876 1.8E5 68.9953 2.8E7 69.0032 1.9E5 69.0103 2.2E5 69.2289 2.6E4 74.3267 5.9E4 74.8598 2.9E4 77.5377 4.6E4 84.6076 5.6E4 91.9694 1.5E5 91.9756 1.3E5 92.6649 2.7E4 96.3876 2.6E4 106.0113 1.3E5 106.0156 2.6E4 106.0201 8.9E4 106.0330 1.5E5 108.4494 5.6E4 112.9857 1.4E6 113.3190 5.9E4 END IONS BEGIN IONS FEATURE_ID=2121 PEPMASS=116.0716 SCANS=2121 RTINSECONDS=646.087 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 49 (40 removed due to low quality, 6 removed due to low cosine). 55.0677 8.8E3 57.9776 9.6E3 59.5694 1.1E4 66.2949 8.9E3 67.5958 1.0E4 68.9020 7.7E3 71.7925 1.0E4 76.1494 9.1E3 86.6788 8.1E3 91.9720 2.5E4 96.2823 1.0E4 99.9258 1.5E5 99.9318 1.1E4 100.9263 1.9E4 110.2455 1.2E4 114.2170 9.8E3 115.9208 3.0E5 116.0396 1.2E4 116.0718 1.7E6 116.1082 8.7E3 116.9204 2.7E4 116.9286 4.3E5 118.7198 8.1E3 125.9096 1.2E4 127.6164 1.0E4 129.1471 9.0E3 END IONS BEGIN IONS FEATURE_ID=2132 PEPMASS=117.0193 SCANS=2132 RTINSECONDS=671.825 CHARGE=1- MSLEVEL=2 MERGED_STATS=8 / 26 (18 removed due to low quality, 0 removed due to low cosine). 50.7829 3.1E3 50.9692 3.2E3 51.0846 3.6E3 51.4124 3.4E3 52.4023 3.4E3 52.4936 3.1E3 55.0226 3.3E3 55.5843 2.9E3 56.5843 3.6E3 57.8338 3.8E3 58.4169 4.0E3 58.4385 3.4E3 59.0133 1.2E4 59.9845 3.3E3 60.5813 3.4E3 62.4407 3.3E3 63.8788 3.2E3 64.3850 3.4E3 65.3351 3.8E3 65.6279 3.3E3 66.0550 3.9E3 67.8179 3.4E3 68.5064 3.2E3 70.3856 3.1E3 70.9028 3.2E3 71.5526 3.7E3 72.6478 3.1E3 72.7445 3.5E3 73.0250 9.7E3 73.0291 3.7E5 73.0333 9.0E3 75.3254 4.3E3 76.1428 3.1E3 77.5525 4.1E3 78.2362 3.2E3 78.5811 3.7E3 78.8617 3.4E3 79.0156 3.9E3 79.9896 3.4E3 81.1596 4.1E3 81.2913 4.3E3 81.6579 3.8E3 82.5876 3.5E3 86.4570 3.5E3 87.0448 4.1E3 96.2259 3.8E3 97.1433 3.8E3 98.7714 3.5E3 99.0087 4.0E4 99.4532 4.5E3 99.9191 8.6E3 99.9258 3.2E5 99.9326 6.6E3 100.9258 1.3E4 106.7797 4.7E3 107.0429 4.1E3 112.4550 3.9E3 115.9336 3.5E3 116.8910 4.3E3 116.8961 9.5E3 116.8999 3.9E3 116.9115 9.9E3 116.9219 4.1E4 116.9286 1.5E6 116.9460 1.2E4 116.9569 4.3E3 116.9632 8.2E3 117.0116 2.6E3 117.0194 7.4E4 117.0276 1.0E4 117.0575 3.3E3 117.0756 4.2E3 117.9285 2.8E4 119.8115 4.4E3 120.9741 3.7E3 121.6638 3.7E3 121.7375 4.1E3 121.7731 3.4E3 123.3531 3.9E3 123.8925 4.7E3 125.1263 3.7E3 129.8932 4.6E3 131.9157 8.3E3 END IONS BEGIN IONS FEATURE_ID=1971 PEPMASS=117.0193 SCANS=1971 RTINSECONDS=557.489 CHARGE=1- MSLEVEL=2 MERGED_STATS=16 / 29 (13 removed due to low quality, 0 removed due to low cosine). 59.0132 1.3E4 71.0136 1.7E4 72.9857 1.9E4 73.0121 3.1E4 73.0207 2.6E4 73.0291 4.4E6 73.0375 3.1E4 73.0450 2.8E4 73.0751 1.7E4 74.0323 8.4E3 99.0088 4.6E5 99.0153 1.6E4 99.9258 3.1E5 100.9261 1.6E4 116.8927 1.0E4 116.9220 4.1E4 116.9286 1.5E6 116.9636 1.0E4 117.0109 2.0E4 117.0194 9.4E5 117.0279 2.2E4 117.9285 3.5E4 END IONS BEGIN IONS FEATURE_ID=2541 PEPMASS=128.0352 SCANS=2541 RTINSECONDS=947.581 CHARGE=1- MSLEVEL=2 MERGED_STATS=6 / 18 (4 removed due to low quality, 8 removed due to low cosine). 50.0715 2.5E3 51.7486 2.5E3 52.2313 2.5E3 52.7836 2.3E3 57.1721 2.6E3 60.4722 2.5E3 66.1825 2.7E3 68.3160 3.1E3 68.9482 2.9E3 73.9323 3.0E3 75.2421 2.5E3 79.1068 3.2E3 81.2546 2.5E3 82.0294 7.1E3 92.4998 2.7E3 103.5288 3.0E3 111.0910 3.2E3 111.8804 2.9E3 120.2293 3.2E3 123.3969 3.3E3 128.0257 3.8E3 128.0353 1.9E5 128.0448 6.0E3 128.0508 4.6E3 131.2012 2.7E3 137.3556 2.9E3 145.2765 3.1E3 145.2907 3.1E3 147.3804 3.5E3 END IONS BEGIN IONS FEATURE_ID=845 PEPMASS=131.0493 SCANS=845 RTINSECONDS=71.351 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 30 (11 removed due to low quality, 0 removed due to low cosine). 85.0660 1.1E4 87.0449 4.5E4 91.9727 8.7E3 99.0088 2.4E4 115.9206 1.1E4 131.0326 1.6E4 131.0422 5.7E5 131.0509 1.2E5 131.0717 1.3E4 132.0389 1.2E4 132.0465 7.4E5 132.0611 1.4E4 END IONS BEGIN IONS FEATURE_ID=2472 PEPMASS=131.0825 SCANS=2472 RTINSECONDS=897.896 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 8 (7 removed due to low quality, 0 removed due to low cosine). 55.4008 2.3E3 85.0655 5.2E3 87.0449 1.7E4 95.7184 3.1E3 99.7439 3.2E3 131.0747 3.5E3 131.0826 1.8E5 137.2704 3.8E3 144.1877 4.7E3 END IONS BEGIN IONS FEATURE_ID=801 PEPMASS=132.0512 SCANS=801 RTINSECONDS=71.62 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 39 (17 removed due to low quality, 21 removed due to low cosine). 52.4394 1.0E5 78.2707 1.4E5 78.2758 1.0E5 83.6601 1.2E5 86.2423 1.1E5 91.9679 2.5E5 91.9742 5.2E5 93.8199 1.1E5 95.0499 1.1E5 132.0465 1.2E7 END IONS BEGIN IONS FEATURE_ID=1002 PEPMASS=137.0355 SCANS=1002 RTINSECONDS=99.177 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 39 (36 removed due to low quality, 0 removed due to low cosine). 51.3858 2.9E3 54.0474 3.3E3 54.3279 2.6E3 54.3525 2.7E3 56.3742 2.8E3 57.2973 2.7E3 61.6549 2.7E3 61.8141 2.9E3 64.4468 2.6E3 64.7527 3.6E3 65.8989 3.2E3 66.0344 2.1E4 67.0742 2.7E3 67.2796 5.4E3 70.8299 3.6E3 77.5517 3.3E3 79.9572 7.8E3 85.3464 3.4E3 88.3282 3.3E3 91.9695 3.9E3 91.9747 6.6E3 93.0212 6.7E3 93.0344 5.2E4 93.0457 1.0E6 93.0701 5.2E3 94.0489 4.4E3 94.9805 5.9E3 98.1158 4.4E3 99.9258 6.5E3 104.5790 3.6E3 119.8285 3.2E3 120.8465 3.9E3 124.8094 3.9E3 129.7878 3.6E3 136.8628 2.0E4 136.8917 1.6E5 136.9018 7.9E3 136.9914 7.3E3 137.0248 1.6E4 137.0355 2.1E5 137.0462 7.2E3 140.9682 3.2E3 142.3350 3.1E3 157.1862 3.6E3 END IONS BEGIN IONS FEATURE_ID=1124 PEPMASS=138.0222 SCANS=1124 RTINSECONDS=175.511 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 67.0081 1.5E4 69.0004 6.0E3 94.0194 9.9E4 94.0294 7.5E3 95.0102 6.0E3 95.0114 3.9E3 95.0165 3.5E5 95.0226 6.8E3 108.0217 7.2E3 110.0275 6.1E3 111.0245 1.5E4 137.0039 7.6E3 137.8919 2.9E4 138.0120 5.3E3 138.0223 2.1E5 138.0352 3.7E4 139.0080 7.4E3 139.0195 5.7E5 139.0321 8.7E4 139.0425 7.2E3 END IONS BEGIN IONS FEATURE_ID=1126 PEPMASS=139.0193 SCANS=1126 RTINSECONDS=175.567 CHARGE=1- MSLEVEL=2 MERGED_STATS=29 / 33 (4 removed due to low quality, 0 removed due to low cosine). 67.0081 3.4E5 69.0004 1.0E5 69.0234 8.0E4 91.9750 1.6E5 94.9809 5.8E4 95.0098 6.9E4 95.0165 7.3E6 111.0244 2.4E5 137.0036 1.3E5 138.9778 6.8E4 139.0195 1.3E7 139.0323 1.9E6 139.0423 9.9E4 139.0620 6.4E4 140.0231 5.9E4 END IONS BEGIN IONS FEATURE_ID=2216 PEPMASS=141.0169 SCANS=2216 RTINSECONDS=689.647 CHARGE=1- MSLEVEL=2 MERGED_STATS=59 / 59 (0 removed due to low quality, 0 removed due to low cosine). 59.0014 1.8E6 59.0133 1.9E8 59.0194 1.2E6 59.0251 1.4E6 64.9484 1.5E6 64.9611 1.7E6 91.9718 4.7E6 END IONS BEGIN IONS FEATURE_ID=2542 PEPMASS=146.0458 SCANS=2542 RTINSECONDS=947.427 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 40 (16 removed due to low quality, 0 removed due to low cosine). 61.9878 5.1E4 75.3152 4.1E3 82.0297 1.4E4 83.2493 1.0E4 84.0455 6.1E3 85.0296 1.5E4 91.9692 1.2E4 100.0406 5.6E3 101.0245 1.7E4 102.0263 5.6E3 102.0561 1.8E6 102.0818 1.3E4 114.7309 5.0E3 128.0212 9.3E3 128.0354 8.5E5 128.0452 8.9E3 146.0271 6.1E3 146.0341 8.6E3 146.0459 5.3E5 END IONS BEGIN IONS FEATURE_ID=1273 PEPMASS=154.0302 SCANS=1273 RTINSECONDS=361.269 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0132 7.4E3 68.0034 7.6E3 69.0003 2.0E4 85.0318 6.8E3 110.0166 3.8E4 110.0275 2.0E4 111.0116 4.5E4 111.0244 3.6E4 128.0251 2.9E4 129.0220 6.6E4 135.9962 7.9E3 136.0066 1.9E5 137.0037 4.3E5 137.0147 1.0E4 153.8687 1.1E5 154.0189 4.6E4 154.0308 1.3E5 155.0148 1.6E4 155.0272 2.1E5 END IONS BEGIN IONS FEATURE_ID=1274 PEPMASS=155.0272 SCANS=1274 RTINSECONDS=361.399 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0132 1.4E5 69.0004 4.0E5 81.0005 6.4E4 85.0319 1.7E5 91.9734 1.3E5 93.0009 9.9E4 111.0042 4.6E4 111.0116 1.2E6 111.0243 8.2E5 121.9482 7.6E4 125.0042 3.1E4 129.0222 9.7E5 136.9569 3.2E4 137.0038 9.7E6 137.0470 3.7E4 155.0168 1.6E5 155.0273 5.5E6 155.0372 1.1E5 END IONS BEGIN IONS FEATURE_ID=2055 PEPMASS=156.9907 SCANS=2055 RTINSECONDS=593.802 CHARGE=1- MSLEVEL=2 MERGED_STATS=23 / 45 (22 removed due to low quality, 0 removed due to low cosine). 59.0011 2.2E5 59.0133 3.3E7 59.0193 1.4E5 59.0255 2.6E5 64.8853 2.6E5 64.9469 3.1E5 64.9597 3.4E5 64.9673 3.3E5 91.9696 3.0E5 114.9342 2.0E5 END IONS BEGIN IONS FEATURE_ID=980 PEPMASS=157.0504 SCANS=980 RTINSECONDS=88.743 CHARGE=1- MSLEVEL=2 MERGED_STATS=8 / 24 (16 removed due to low quality, 0 removed due to low cosine). 51.6219 2.8E3 52.8821 3.5E3 53.3327 2.6E3 55.1058 2.9E3 56.5837 3.0E3 57.5881 2.5E3 57.7109 2.8E3 58.1082 3.4E3 58.5738 3.1E3 59.0132 1.1E4 60.3108 3.0E3 60.8528 3.0E3 61.0339 2.5E3 61.4817 2.9E3 61.7710 2.7E3 62.0865 2.9E3 63.4795 3.1E3 63.5796 2.8E3 63.6640 3.1E3 64.0205 2.6E3 65.5158 3.1E3 66.5834 3.4E3 66.6636 2.9E3 66.8277 3.0E3 67.0550 2.9E3 67.5857 3.1E3 71.5486 3.3E3 72.7602 3.6E3 82.5834 3.0E3 83.0139 1.2E4 84.3655 3.3E3 85.1170 2.8E3 85.2200 3.2E3 87.4451 3.2E3 89.8272 3.6E3 91.9734 7.6E3 92.9442 3.1E3 92.9926 3.2E3 96.1991 3.6E3 97.9313 2.1E4 98.8869 3.9E3 99.0091 3.8E3 106.2122 3.6E3 107.3216 3.5E3 108.1792 3.7E3 112.9225 1.3E4 112.9550 2.3E4 113.0286 5.0E3 113.0535 6.3E3 113.0609 7.5E5 113.0967 4.2E3 114.9341 8.2E4 115.0406 3.7E3 117.8531 3.5E3 120.7862 3.5E3 123.9083 3.3E3 124.1271 3.1E3 124.7749 3.5E3 128.8688 3.2E3 137.5844 3.4E3 143.2479 3.2E3 146.9701 3.2E3 148.4129 3.2E3 154.7660 3.2E3 156.8653 1.3E4 156.9444 1.2E4 157.0505 7.9E4 157.0867 9.7E3 157.1230 5.4E3 157.8621 5.9E3 161.1682 3.9E3 161.9001 3.7E3 END IONS BEGIN IONS FEATURE_ID=755 PEPMASS=158.9389 SCANS=755 RTINSECONDS=67.634 CHARGE=1- MSLEVEL=2 MERGED_STATS=31 / 33 (2 removed due to low quality, 0 removed due to low cosine). 57.0339 8.2E4 59.0132 3.6E4 73.0290 1.4E4 83.0500 2.9E4 86.9542 6.0E4 89.6130 1.2E4 91.9730 2.5E4 97.0293 8.9E3 97.0659 1.9E5 99.9258 1.2E6 101.0244 4.6E4 113.0972 3.0E4 114.9203 2.4E4 114.9410 3.3E4 114.9493 1.2E6 114.9576 2.3E4 115.0764 3.2E4 115.9205 5.3E4 116.8957 2.0E4 116.9115 2.4E4 116.9286 4.0E6 116.9637 2.5E4 117.9286 2.8E4 118.9573 2.4E4 131.9154 2.0E4 138.6680 1.6E4 158.9257 2.6E4 158.9390 7.3E5 159.0653 2.7E4 159.1027 6.7E4 END IONS BEGIN IONS FEATURE_ID=2435 PEPMASS=158.9389 SCANS=2435 RTINSECONDS=850.679 CHARGE=1- MSLEVEL=2 MERGED_STATS=42 / 46 (4 removed due to low quality, 0 removed due to low cosine). 57.0341 6.1E3 59.0132 2.7E4 61.9878 7.4E3 86.9541 1.6E4 91.9722 1.3E4 97.0657 1.6E4 99.9190 1.1E4 99.9258 3.4E5 114.9199 1.9E4 114.9410 9.0E3 114.9493 3.3E5 114.9576 8.7E3 115.0762 9.5E3 115.9208 1.6E4 116.9286 1.1E6 116.9630 7.1E3 117.9287 1.0E4 131.9154 7.7E3 158.9389 1.9E5 159.0660 8.1E3 END IONS BEGIN IONS FEATURE_ID=128 PEPMASS=158.9389 SCANS=128 RTINSECONDS=44.852 CHARGE=1- MSLEVEL=2 MERGED_STATS=29 / 29 (0 removed due to low quality, 0 removed due to low cosine). 57.0339 1.4E4 59.0133 1.7E4 86.9542 2.9E4 89.6126 1.0E4 91.9728 2.4E4 97.0292 1.3E4 97.0660 3.1E4 98.3593 1.1E4 99.9190 1.3E4 99.9258 6.9E5 101.0245 1.1E4 101.5275 8.3E3 114.9205 1.2E4 114.9410 1.5E4 114.9493 7.0E5 114.9576 1.5E4 115.0763 1.7E4 115.9206 3.5E4 116.8966 1.3E4 116.9113 8.9E3 116.9286 2.3E6 116.9647 1.4E4 117.9286 1.4E4 118.9574 1.1E4 131.9154 1.3E4 136.1155 7.4E3 138.6685 1.3E4 158.9259 2.1E4 158.9391 4.0E5 159.0666 1.4E4 END IONS BEGIN IONS FEATURE_ID=2486 PEPMASS=160.0249 SCANS=2486 RTINSECONDS=928.161 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 10 (5 removed due to low quality, 0 removed due to low cosine). 51.0389 3.6E3 52.5255 3.7E3 55.1741 2.6E3 56.5968 5.4E3 58.0292 2.8E4 58.2021 3.6E3 58.7899 3.6E3 59.0132 8.0E3 59.1812 3.4E3 60.0142 2.9E3 60.9926 1.0E4 61.9878 1.4E5 64.0589 4.0E3 64.6749 3.0E3 66.8400 2.9E3 67.5134 3.3E3 67.7317 3.1E3 68.0765 3.0E3 70.0293 1.3E4 73.8432 4.5E3 76.0280 3.9E3 79.7428 5.7E3 82.1543 3.7E3 84.0941 4.3E3 86.0245 2.6E4 86.0369 3.4E3 86.7483 4.1E3 88.0403 8.4E4 96.9696 1.0E4 98.0249 8.9E3 98.2240 4.6E3 99.9263 4.4E3 100.9260 1.3E4 101.3556 3.0E3 102.7867 4.6E3 103.2369 5.6E3 107.0486 5.8E3 113.9263 2.1E4 114.0200 2.5E4 115.9493 8.8E3 116.0354 4.5E5 116.0431 1.3E4 116.9285 9.7E3 117.9287 4.0E4 118.3974 6.2E3 132.0301 8.1E4 142.0143 4.4E3 159.8862 7.0E3 159.9191 4.6E3 159.9393 7.5E3 160.0251 1.4E5 162.5135 3.6E3 166.1596 3.3E3 167.4561 4.5E3 176.3618 5.1E3 178.0788 4.3E3 END IONS BEGIN IONS FEATURE_ID=622 PEPMASS=163.0763 SCANS=622 RTINSECONDS=67.35 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 24 (5 removed due to low quality, 0 removed due to low cosine). 61.9878 1.2E4 79.9571 2.2E4 91.9705 8.1E3 99.0089 6.7E3 116.9208 2.3E4 119.0500 5.8E3 119.0865 4.4E4 162.8390 5.1E4 162.9137 6.0E3 162.9709 1.1E4 163.0625 4.5E3 163.0765 1.4E5 END IONS BEGIN IONS FEATURE_ID=350 PEPMASS=163.0763 SCANS=350 RTINSECONDS=50.44 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 61.9591 2.8E3 61.9878 2.4E4 79.9570 1.3E4 90.7375 3.4E3 91.7123 3.3E3 98.7674 3.2E3 104.0828 3.1E3 116.9210 2.3E4 119.0502 4.4E3 119.0866 1.4E4 132.9571 3.3E3 162.8390 6.5E3 162.9706 5.3E3 163.0765 5.3E4 END IONS BEGIN IONS FEATURE_ID=240 PEPMASS=165.0406 SCANS=240 RTINSECONDS=45.597 CHARGE=1- MSLEVEL=2 MERGED_STATS=15 / 25 (10 removed due to low quality, 0 removed due to low cosine). 59.9665 5.9E3 74.9903 1.6E5 75.9618 1.4E4 91.0218 8.8E4 91.9721 1.9E4 92.9958 8.3E3 93.0012 9.2E4 93.0342 7.6E3 121.0295 1.9E5 121.0657 4.1E4 135.2029 1.1E4 148.9572 8.6E3 148.9848 1.6E4 149.0096 2.4E6 149.0343 1.5E4 149.0582 1.6E4 150.0088 1.2E4 164.8359 2.7E4 165.0184 1.7E4 165.0270 1.4E4 165.0409 5.6E5 165.0542 1.7E4 167.0202 1.3E4 END IONS BEGIN IONS FEATURE_ID=2506 PEPMASS=168.9810 SCANS=2506 RTINSECONDS=938.818 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 28 (27 removed due to low quality, 0 removed due to low cosine). 55.0176 5.6E3 70.3405 6.1E3 71.0134 6.4E5 71.0165 7.4E3 71.0176 5.5E3 72.3805 8.7E3 76.6671 7.3E3 79.9566 1.5E4 80.9649 1.7E5 87.0085 2.7E4 91.9711 1.1E4 106.9807 2.1E4 122.9757 8.6E3 150.9580 1.4E4 150.9707 7.3E5 168.9812 9.8E5 177.8441 6.5E3 END IONS BEGIN IONS FEATURE_ID=2482 PEPMASS=175.0357 SCANS=2482 RTINSECONDS=919.396 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 17 (12 removed due to low quality, 0 removed due to low cosine). 51.7426 3.6E3 51.8034 3.3E3 53.5015 3.5E3 54.5254 3.1E3 55.1174 3.6E3 56.9456 3.7E3 57.4802 4.0E3 58.8262 4.1E3 59.1757 3.5E3 59.4395 3.7E3 59.7036 3.6E3 62.9633 3.7E3 64.0517 3.6E3 66.3511 4.0E3 67.8869 3.4E3 69.7259 3.4E3 70.0298 4.1E3 71.0134 3.2E4 71.9200 3.5E3 77.2405 5.6E3 78.9540 8.1E3 78.9587 1.7E5 78.9634 4.5E3 80.0019 3.9E3 80.8446 3.6E3 85.7205 4.2E3 86.7197 4.0E3 87.0084 5.0E3 87.0450 4.6E3 88.0346 8.8E3 88.0402 2.7E5 88.0457 9.4E3 88.6869 3.8E3 90.7752 4.9E3 91.9724 4.4E3 97.4677 3.6E3 97.7411 3.6E3 98.2003 4.2E3 101.2721 5.2E3 108.5722 3.8E3 111.6091 4.5E3 112.6073 9.2E3 113.0353 4.8E3 114.0198 3.2E4 115.0037 1.0E5 130.7197 3.6E3 131.0513 4.4E3 132.0303 9.8E5 132.0704 4.8E3 138.7748 3.8E3 144.3943 4.5E3 156.9327 1.1E4 156.9461 6.7E5 157.0143 1.1E4 158.0100 1.0E4 174.9412 7.2E3 174.9565 1.6E5 174.9722 7.8E3 175.0359 1.1E4 184.1055 4.4E3 186.0923 4.6E3 189.6380 5.4E3 END IONS BEGIN IONS FEATURE_ID=613 PEPMASS=187.0384 SCANS=613 RTINSECONDS=61.934 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 61.9878 1.3E4 63.0234 9.0E3 67.0184 4.6E4 68.9976 1.5E4 69.0342 1.9E4 77.0026 8.4E3 79.0188 4.2E4 83.0251 1.2E4 83.0300 4.3E5 91.9723 1.4E4 95.0137 2.5E4 97.0095 9.9E3 97.0294 1.7E4 99.0251 1.4E4 103.0366 3.5E4 107.0139 1.7E5 125.0974 1.9E4 127.0201 8.1E5 140.9131 1.0E4 141.8680 2.0E4 143.0716 1.2E4 147.0264 2.4E5 167.0324 2.0E5 187.0387 4.5E4 187.0972 1.7E4 187.1339 2.3E4 END IONS BEGIN IONS FEATURE_ID=2470 PEPMASS=188.0562 SCANS=2470 RTINSECONDS=895.621 CHARGE=1- MSLEVEL=2 MERGED_STATS=12 / 24 (12 removed due to low quality, 0 removed due to low cosine). 58.0293 1.7E4 59.0133 7.7E4 84.0456 4.9E3 88.0403 1.3E4 91.9742 8.3E3 98.0246 5.7E3 99.9261 8.0E3 100.0403 1.3E4 100.0768 5.9E4 102.0561 2.1E5 102.0629 8.8E3 116.9289 4.4E3 126.0562 2.6E4 128.0260 8.1E3 128.0354 2.4E5 128.0451 7.3E3 144.0666 9.9E4 146.0459 3.4E4 170.0457 6.9E4 188.0563 9.7E4 END IONS BEGIN IONS FEATURE_ID=2595 PEPMASS=196.9758 SCANS=2595 RTINSECONDS=1007.018 CHARGE=1- MSLEVEL=2 MERGED_STATS=15 / 32 (17 removed due to low quality, 0 removed due to low cosine). 71.0134 4.7E5 78.9587 1.1E5 79.9569 4.0E4 80.9462 1.2E4 80.9649 2.6E6 80.9851 1.6E4 90.9859 1.5E4 91.9706 2.2E4 108.9967 2.9E4 134.9755 1.0E5 152.9737 2.3E4 152.9863 7.0E5 152.9966 1.0E4 178.9655 2.9E4 196.8942 9.5E3 196.9380 4.1E4 196.9572 3.1E4 196.9759 7.5E5 196.9947 1.4E4 END IONS BEGIN IONS FEATURE_ID=1525 PEPMASS=208.0646 SCANS=1525 RTINSECONDS=428.815 CHARGE=1- MSLEVEL=2 MERGED_STATS=29 / 52 (23 removed due to low quality, 0 removed due to low cosine). 52.0174 1.3E7 79.9520 2.2E6 79.9570 7.5E7 79.9617 2.1E6 80.9649 8.3E6 91.9712 1.7E6 207.9841 1.4E6 208.0239 2.4E6 208.0649 4.1E8 208.1055 2.7E6 208.1415 9.4E5 208.1526 1.4E6 END IONS BEGIN IONS FEATURE_ID=1551 PEPMASS=208.0730 SCANS=1551 RTINSECONDS=428.522 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 5 (2 removed due to low quality, 0 removed due to low cosine). 51.1312 3.3E5 52.0174 4.8E6 58.4312 4.3E5 71.1358 6.1E5 72.9989 4.5E5 76.8920 6.6E5 78.0331 7.1E5 79.9526 6.3E5 79.9569 3.6E7 80.9649 4.1E6 82.3307 4.3E5 85.1271 3.9E5 91.9728 1.4E6 93.4150 4.0E5 95.5691 6.5E5 105.2063 4.5E5 109.2695 8.9E5 121.9653 3.9E5 122.6507 4.0E5 128.0682 4.1E5 141.1434 7.4E5 175.3423 4.0E5 181.9621 3.8E5 207.9797 8.4E5 207.9894 9.6E5 208.0648 2.1E8 208.1053 9.7E5 208.1415 9.4E5 208.6160 6.6E5 227.5331 7.5E5 END IONS BEGIN IONS FEATURE_ID=1500 PEPMASS=208.0748 SCANS=1500 RTINSECONDS=429.613 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 52.0174 1.3E7 54.9242 1.2E6 63.6979 8.4E5 64.7342 1.2E6 73.2537 1.1E6 75.4476 1.2E6 79.9520 2.2E6 79.9570 7.5E7 79.9617 2.1E6 80.9649 8.3E6 82.8476 1.3E6 86.2249 1.3E6 87.1340 1.0E6 91.9712 1.7E6 125.2026 8.6E5 129.3902 1.4E6 130.3425 1.1E6 145.5394 9.4E5 147.7277 1.0E6 186.1606 1.2E6 207.9841 1.4E6 208.0649 4.1E8 208.1055 2.7E6 208.1310 1.4E6 222.3077 1.3E6 END IONS BEGIN IONS FEATURE_ID=1822 PEPMASS=210.0438 SCANS=1822 RTINSECONDS=509.676 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 6 (3 removed due to low quality, 0 removed due to low cosine). 51.4210 3.2E3 52.5122 4.7E4 53.5109 5.8E3 55.4330 3.8E3 56.1963 6.6E3 59.4309 3.4E3 60.0448 2.0E4 61.4033 4.8E3 62.1275 7.5E3 62.8848 3.8E3 65.2574 3.7E3 70.2625 4.2E3 73.1350 6.3E3 77.6165 6.4E3 79.9569 3.0E5 80.4060 3.5E3 80.9649 1.5E5 81.9525 6.4E3 86.0243 7.5E3 88.0352 7.3E3 88.0402 2.4E5 88.0442 4.6E3 88.9878 5.1E3 91.8790 4.9E3 91.9731 1.2E4 94.1160 4.3E3 112.5712 7.7E3 115.4498 3.9E3 116.4241 6.8E3 117.7501 4.5E3 118.0870 6.4E3 120.9963 2.6E4 123.3917 4.2E3 137.4539 3.7E3 147.4140 3.8E3 154.1436 3.8E3 162.0228 7.7E3 164.0384 2.4E4 178.7653 7.7E3 187.8188 3.9E3 188.6523 3.9E3 196.6893 4.0E3 197.6465 3.7E3 205.8125 4.1E3 209.9627 6.8E3 210.0029 1.5E4 210.0442 2.2E6 210.0596 6.9E4 215.7113 4.0E3 END IONS BEGIN IONS FEATURE_ID=1533 PEPMASS=210.0684 SCANS=1533 RTINSECONDS=429.387 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 51.2302 3.6E3 51.4495 3.7E3 52.5162 1.8E4 75.5715 3.8E3 75.8465 4.4E3 76.0153 4.4E3 79.9568 2.6E4 81.9478 7.1E3 81.9528 2.2E5 81.9603 3.1E4 82.9606 2.4E4 84.6283 4.4E3 91.9700 6.1E3 135.9812 4.0E3 136.3185 3.9E3 167.5079 4.6E3 210.0597 1.2E6 210.1002 1.4E4 END IONS BEGIN IONS FEATURE_ID=436 PEPMASS=211.0101 SCANS=436 RTINSECONDS=52.125 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0011 5.4E3 59.0133 7.6E5 59.0255 8.0E3 91.9723 2.7E4 151.0612 8.2E3 166.9389 6.1E3 167.1079 7.7E3 167.1438 6.3E3 211.0974 7.1E3 211.1349 8.9E3 END IONS BEGIN IONS FEATURE_ID=737 PEPMASS=211.0102 SCANS=737 RTINSECONDS=67.545 CHARGE=1- MSLEVEL=2 MERGED_STATS=12 / 12 (0 removed due to low quality, 0 removed due to low cosine). 59.0018 1.2E4 59.0133 1.5E6 59.0261 1.2E4 64.9452 6.0E3 91.9728 3.1E4 211.0974 6.1E3 END IONS BEGIN IONS FEATURE_ID=1862 PEPMASS=217.0026 SCANS=1862 RTINSECONDS=514.406 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0133 3.3E5 61.9878 1.4E5 90.9714 1.2E4 118.9666 8.8E3 122.8944 2.1E4 124.8829 7.4E3 124.8912 6.6E5 132.9819 1.7E4 170.8842 2.0E5 174.9924 1.5E5 186.8977 1.2E4 188.8768 1.4E4 188.8945 6.9E5 216.8782 3.9E4 217.0031 1.6E5 217.0228 9.4E3 END IONS BEGIN IONS FEATURE_ID=1020 PEPMASS=223.0196 SCANS=1020 RTINSECONDS=118.821 CHARGE=1- MSLEVEL=2 MERGED_STATS=26 / 28 (2 removed due to low quality, 0 removed due to low cosine). 91.9726 1.8E4 99.0050 6.6E3 119.0114 3.7E4 139.0176 3.2E4 141.8680 1.2E4 159.0240 4.0E4 160.8425 6.4E3 163.0016 1.8E4 176.8369 6.6E4 183.0074 1.1E4 203.0139 3.5E4 222.8291 6.9E3 222.9916 7.7E3 223.0194 2.8E4 END IONS BEGIN IONS FEATURE_ID=2250 PEPMASS=223.0196 SCANS=2250 RTINSECONDS=689.666 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 40 (12 removed due to low quality, 0 removed due to low cosine). 59.0020 1.6E5 59.0133 1.9E7 59.0257 1.3E5 91.9745 5.6E5 141.0093 1.9E5 141.0170 1.1E7 END IONS BEGIN IONS FEATURE_ID=2666 PEPMASS=224.9707 SCANS=2666 RTINSECONDS=1029 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 57.0338 7.0E3 71.0134 2.4E5 73.0291 2.7E4 79.9571 1.7E4 80.9600 1.2E4 80.9649 1.1E6 91.9731 1.1E4 96.9602 4.6E4 99.0088 1.5E5 101.0245 4.6E5 108.9967 1.5E4 134.9756 3.0E4 145.0143 1.1E6 145.0263 8.6E3 150.9704 1.4E4 152.9863 2.1E5 180.9815 5.8E4 224.9711 6.4E5 225.0041 1.0E4 END IONS BEGIN IONS FEATURE_ID=287 PEPMASS=227.9663 SCANS=287 RTINSECONDS=49.701 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 8 (3 removed due to low quality, 0 removed due to low cosine). 50.2585 2.7E3 50.8958 3.1E3 51.8607 3.6E3 51.9188 3.5E3 52.2269 3.4E3 54.4537 3.7E3 57.1096 3.1E3 57.5971 3.7E3 57.6364 3.8E3 58.4108 3.6E3 59.0133 4.9E3 60.3098 3.6E3 62.9637 3.1E3 64.1285 4.2E3 64.5660 3.3E3 67.1311 4.5E3 67.7955 3.9E3 74.9328 3.8E3 76.5503 3.7E3 76.9746 3.4E3 78.8982 5.9E3 78.9091 7.6E3 78.9138 1.1E4 78.9185 1.3E6 78.9366 8.9E3 79.4085 3.7E3 81.6424 3.3E3 83.8191 4.2E3 84.2754 4.0E3 85.2484 3.4E3 89.4342 4.7E3 90.0480 4.6E3 90.9729 5.1E3 91.9712 8.6E3 93.0364 3.6E3 93.7490 4.0E3 94.9242 4.3E3 95.0440 3.9E3 97.7465 4.4E3 97.7829 3.8E3 99.9259 5.0E3 102.6901 4.1E3 112.8590 4.3E3 125.6771 5.1E3 128.4270 5.3E3 131.7468 4.7E3 148.0470 4.4E3 158.6369 3.9E3 163.5525 4.3E3 183.9766 5.4E4 220.3572 4.7E3 223.3916 4.1E3 225.5583 4.8E3 227.9432 4.3E3 227.9663 3.4E5 227.9895 9.7E3 228.1602 1.3E4 END IONS BEGIN IONS FEATURE_ID=697 PEPMASS=227.9663 SCANS=697 RTINSECONDS=66.691 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 52 (33 removed due to low quality, 0 removed due to low cosine). 78.9008 3.7E4 78.9185 5.5E6 78.9280 3.7E4 78.9390 2.9E4 91.9735 2.1E4 183.9765 2.2E5 227.9432 1.3E4 227.9665 1.4E6 227.9903 1.3E4 END IONS BEGIN IONS FEATURE_ID=696 PEPMASS=229.9640 SCANS=696 RTINSECONDS=66.691 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 8 (6 removed due to low quality, 0 removed due to low cosine). 51.1295 3.5E3 51.2520 3.6E3 53.0273 4.1E3 54.0533 3.4E3 54.6653 3.5E3 55.3192 3.5E3 56.4648 3.6E3 56.9169 3.7E3 57.8055 3.7E3 62.8039 5.5E3 62.8068 4.6E3 78.9187 2.8E4 80.6891 4.5E3 80.8948 1.1E4 80.8998 1.2E4 80.9065 2.7E4 80.9090 1.1E4 80.9165 3.6E6 80.9263 2.5E4 80.9359 2.3E4 88.6794 3.9E3 91.9725 8.9E3 99.5688 3.9E3 110.9641 4.3E3 152.4345 4.4E3 157.6239 4.1E3 174.1694 4.6E3 185.9744 1.2E5 229.9403 4.9E3 229.9643 8.6E5 229.9876 1.0E4 236.8941 5.2E3 245.7851 5.3E3 END IONS BEGIN IONS FEATURE_ID=289 PEPMASS=229.9641 SCANS=289 RTINSECONDS=49.72 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (1 removed due to low quality, 0 removed due to low cosine). 50.1981 4.1E3 54.8359 4.6E3 60.0240 4.0E3 75.8627 4.7E3 76.0632 4.8E3 78.9184 7.5E3 80.9165 7.3E5 80.9357 4.9E3 87.5222 4.2E3 91.9740 5.2E3 114.9135 4.9E3 139.4144 5.1E3 185.9742 3.1E4 197.9953 1.3E4 229.9643 2.0E5 229.9881 7.6E3 END IONS BEGIN IONS FEATURE_ID=360 PEPMASS=232.9750 SCANS=360 RTINSECONDS=50.193 CHARGE=1- MSLEVEL=2 MERGED_STATS=25 / 27 (2 removed due to low quality, 0 removed due to low cosine). 59.0015 1.2E4 59.0133 1.1E6 59.0253 9.5E3 83.0499 2.4E4 91.9712 2.5E4 144.9957 1.2E4 188.9855 2.1E5 205.9518 1.0E4 232.9753 1.4E5 233.1023 1.0E4 233.1541 1.8E5 233.1741 7.0E4 END IONS BEGIN IONS FEATURE_ID=116 PEPMASS=233.1544 SCANS=116 RTINSECONDS=44.579 CHARGE=1- MSLEVEL=2 MERGED_STATS=13 / 20 (7 removed due to low quality, 0 removed due to low cosine). 58.2900 1.0E5 59.0133 8.3E4 91.9734 2.0E4 188.9851 1.8E4 232.9742 1.1E4 233.0615 8.9E3 233.1067 1.4E4 233.1543 3.0E6 233.2020 1.7E4 233.2475 1.5E4 END IONS BEGIN IONS FEATURE_ID=175 PEPMASS=239.0594 SCANS=175 RTINSECONDS=46.435 CHARGE=1- MSLEVEL=2 MERGED_STATS=20 / 33 (13 removed due to low quality, 0 removed due to low cosine). 55.7583 6.8E4 61.9877 1.4E4 74.9902 1.0E5 75.9619 8.8E3 91.0219 2.6E5 91.9734 2.2E4 93.0012 4.2E4 149.0092 4.2E4 195.1388 2.3E4 206.9968 2.6E4 210.9431 8.6E3 222.9390 1.7E4 223.0283 3.6E6 223.0739 2.7E4 223.1139 7.9E3 239.0590 4.4E4 239.0925 1.7E4 241.0390 6.4E4 END IONS BEGIN IONS FEATURE_ID=445 PEPMASS=241.2170 SCANS=445 RTINSECONDS=46.292 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 50.1478 3.1E3 74.9903 4.9E3 76.9871 4.9E3 77.7253 3.5E3 90.9237 4.0E3 91.0217 1.3E4 93.0185 5.1E3 95.5439 3.8E3 95.6265 3.6E3 103.9207 6.6E3 108.0219 1.1E4 111.7869 4.0E3 137.6564 4.0E3 156.1962 4.0E3 165.0921 2.9E4 185.5375 4.0E3 197.1178 8.2E3 197.1543 1.9E4 223.0277 7.6E3 224.0280 6.9E3 225.0251 2.5E5 236.1641 4.3E3 241.1083 6.8E3 241.1455 6.0E3 241.1826 2.8E4 241.2172 4.7E5 243.0394 3.6E3 END IONS BEGIN IONS FEATURE_ID=1380 PEPMASS=242.0779 SCANS=1380 RTINSECONDS=393.113 CHARGE=1- MSLEVEL=2 MERGED_STATS=6 / 6 (0 removed due to low quality, 0 removed due to low cosine). 50.1188 2.9E3 51.6519 3.7E3 55.2709 3.8E3 56.3845 3.6E3 56.5652 3.2E3 57.5136 3.0E3 59.0163 3.5E3 61.9880 1.6E4 62.2371 3.5E3 62.6069 3.8E3 63.8594 3.7E3 64.3466 3.4E3 65.8289 3.4E3 66.1388 3.0E3 67.0298 3.8E3 69.1785 3.8E3 72.0915 3.5E3 72.7033 3.4E3 74.5154 4.1E3 75.9091 3.4E3 76.7467 3.4E3 77.0413 4.0E3 77.3839 3.9E3 77.7019 3.8E3 80.1967 3.3E3 80.2056 3.0E3 80.3614 4.2E3 80.6418 3.2E3 81.0454 1.2E4 84.6300 4.1E3 87.4615 3.8E3 89.5995 3.8E3 90.6317 3.5E3 91.0295 5.7E3 91.9716 6.6E3 92.1052 3.8E3 92.2103 3.5E3 92.4182 3.6E3 93.4204 4.5E3 96.4986 3.6E3 96.7273 3.3E3 98.4450 3.9E3 99.5277 3.4E3 103.9203 1.5E5 103.9268 7.6E3 106.0594 4.2E3 107.3268 3.8E3 109.0407 7.6E4 110.0360 1.1E4 111.0066 3.6E3 112.3105 3.7E3 118.8220 3.5E3 120.2585 4.1E3 136.2431 4.1E3 144.6426 4.6E3 149.9132 9.9E4 149.9236 4.5E3 152.0466 9.4E3 153.6939 4.5E3 155.6752 3.7E3 155.6882 4.2E3 157.2758 3.9E3 158.9364 4.0E3 162.6982 3.6E3 167.9245 7.5E3 188.4965 5.0E3 189.8320 4.5E3 195.9058 7.6E4 195.9226 5.9E3 200.0767 3.8E3 204.3914 3.9E3 207.9184 3.7E3 213.9164 1.3E5 214.5244 4.4E3 218.0122 4.2E3 241.0795 4.9E3 241.8991 7.5E3 242.0787 2.7E4 242.1466 4.7E3 242.1773 5.8E3 242.2192 5.1E3 END IONS BEGIN IONS FEATURE_ID=739 PEPMASS=242.1758 SCANS=739 RTINSECONDS=67.58 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 28 (21 removed due to low quality, 0 removed due to low cosine). 50.0281 2.9E3 50.5369 3.6E3 50.7088 3.5E3 51.5456 3.3E3 52.4376 3.0E3 54.3572 2.8E3 54.4357 3.3E3 55.3395 3.2E3 55.4432 3.6E3 56.2816 3.2E3 57.0530 3.5E3 57.1889 3.7E3 57.9433 3.3E3 58.1077 3.2E3 58.5429 3.5E3 60.0715 3.3E3 61.1943 3.7E3 61.3554 3.5E3 61.5381 3.3E3 61.9878 1.1E4 62.5500 3.2E3 65.5037 3.6E3 67.2776 3.5E3 67.4942 3.3E3 71.3599 3.4E3 72.2364 3.5E3 75.6374 3.4E3 76.1945 3.9E3 78.2507 3.5E3 79.8224 4.2E3 81.6273 3.8E3 81.9953 3.4E3 82.3925 4.1E3 84.2931 4.0E3 85.1929 3.7E3 87.5381 3.6E3 89.9837 3.9E3 90.1434 4.2E3 90.5240 3.5E3 96.8514 3.7E3 96.9221 3.8E3 98.2078 4.3E3 99.6772 3.3E3 101.4313 3.8E3 103.9203 8.4E3 110.9120 3.6E3 112.3958 4.1E3 115.4626 3.8E3 115.9286 4.2E3 116.1882 4.0E3 124.1579 4.9E3 126.7005 4.1E3 127.7343 4.2E3 128.3707 3.3E3 135.9175 3.9E3 139.8165 4.1E3 145.9676 4.0E3 149.9127 5.7E3 154.8189 3.8E3 166.7690 4.2E3 171.6873 4.6E3 173.8245 4.6E3 176.2089 4.1E3 176.8560 4.0E3 177.0791 3.8E3 181.1594 4.6E4 182.8944 4.3E3 184.3039 3.5E3 192.5215 4.2E3 195.9041 4.3E3 196.9526 3.5E3 198.1861 4.9E3 198.3541 4.1E3 200.8363 4.3E3 205.0774 4.1E3 205.9352 4.7E3 213.9169 8.2E3 222.9458 4.2E3 224.1651 1.3E4 225.1498 9.1E4 231.6541 4.5E3 237.1887 4.2E3 242.0778 7.0E3 242.1761 2.5E5 242.2012 7.5E3 242.2138 4.8E3 243.1605 1.8E4 251.7419 4.4E3 253.7694 4.1E3 256.4271 3.8E3 256.9757 4.1E3 264.1364 3.8E3 END IONS BEGIN IONS FEATURE_ID=104 PEPMASS=250.1445 SCANS=104 RTINSECONDS=44.326 CHARGE=1- MSLEVEL=2 MERGED_STATS=18 / 22 (4 removed due to low quality, 0 removed due to low cosine). 57.8036 1.7E4 57.8170 2.2E4 61.9878 1.1E4 62.5376 1.5E5 91.9705 2.1E4 91.9745 1.8E4 157.8634 8.0E3 214.4619 1.5E4 234.1128 1.5E4 250.0412 2.2E4 250.0906 2.9E4 250.1032 1.7E4 250.1447 4.4E6 250.1981 3.1E4 250.2321 1.0E4 250.2460 1.6E4 250.2587 1.0E4 267.1111 3.3E4 END IONS BEGIN IONS FEATURE_ID=607 PEPMASS=251.0508 SCANS=607 RTINSECONDS=61.841 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 62.9882 6.2E3 75.0238 7.4E3 91.0187 8.4E3 91.9721 9.7E3 95.0300 1.7E4 99.0256 9.2E3 103.0191 2.5E4 107.0303 1.1E5 119.0139 9.2E3 123.0254 4.9E4 127.0365 1.7E5 131.0138 4.0E4 139.0202 8.2E3 141.0357 8.5E3 143.0311 1.4E4 147.0428 9.8E4 151.0200 2.8E5 151.0323 1.0E4 171.0117 1.2E4 171.0262 3.4E5 191.0324 2.9E5 191.0485 8.9E3 211.0184 7.9E3 211.0387 1.8E5 211.0572 9.4E3 231.0448 8.5E4 251.0510 7.8E4 END IONS BEGIN IONS FEATURE_ID=264 PEPMASS=251.0509 SCANS=264 RTINSECONDS=49.508 CHARGE=1- MSLEVEL=2 MERGED_STATS=11 / 28 (17 removed due to low quality, 0 removed due to low cosine). 91.0190 4.6E3 91.9737 9.5E3 95.0304 1.1E4 103.0192 1.9E4 107.0304 7.3E4 119.0142 7.9E3 123.0250 2.7E4 127.0365 1.2E5 127.0455 5.8E3 131.0138 2.6E4 141.0161 5.8E3 141.0363 5.0E3 143.0318 8.2E3 147.0427 7.4E4 151.0201 1.6E5 151.0319 8.6E3 171.0114 8.6E3 171.0263 1.9E5 171.0403 8.6E3 191.0324 1.9E5 191.0498 9.0E3 211.0388 1.2E5 231.0446 6.6E4 251.0513 7.0E4 251.1481 4.4E4 END IONS BEGIN IONS FEATURE_ID=455 PEPMASS=253.2170 SCANS=455 RTINSECONDS=46.222 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 5 (4 removed due to low quality, 0 removed due to low cosine). 54.1317 8.2E3 57.9216 7.7E3 63.3057 1.2E4 83.0499 1.4E4 91.9732 1.8E4 100.5829 8.5E3 185.4081 9.2E3 235.2066 1.4E4 253.0837 1.8E4 253.1456 1.5E4 253.2172 1.8E6 END IONS BEGIN IONS FEATURE_ID=449 PEPMASS=255.2327 SCANS=449 RTINSECONDS=46.064 CHARGE=1- MSLEVEL=2 MERGED_STATS=22 / 28 (3 removed due to low quality, 3 removed due to low cosine). 63.8096 2.2E5 91.9720 4.2E4 219.8453 1.7E5 255.1307 2.1E4 255.1613 3.3E4 255.1773 4.4E4 255.1895 4.0E4 255.2329 7.7E6 255.3396 2.4E4 END IONS BEGIN IONS FEATURE_ID=2705 PEPMASS=255.2327 SCANS=2705 RTINSECONDS=1168.501 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 28 (1 removed due to low quality, 26 removed due to low cosine). 51.3267 3.4E3 55.9940 3.9E3 58.7970 3.5E3 63.8094 5.4E3 64.6791 3.5E3 92.6097 3.9E3 208.4774 5.3E3 240.4570 5.5E3 255.1998 1.1E4 255.2330 7.4E5 256.4885 4.6E3 END IONS BEGIN IONS FEATURE_ID=831 PEPMASS=265.1474 SCANS=831 RTINSECONDS=71.516 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 24 (5 removed due to low quality, 0 removed due to low cosine). 66.2884 4.0E4 79.9572 1.9E4 91.9721 9.4E3 95.9519 7.5E3 96.9547 5.5E3 96.9601 9.6E5 265.0362 1.0E4 265.1477 1.8E6 END IONS BEGIN IONS FEATURE_ID=556 PEPMASS=265.1474 SCANS=556 RTINSECONDS=60.293 CHARGE=1- MSLEVEL=2 MERGED_STATS=36 / 38 (2 removed due to low quality, 0 removed due to low cosine). 79.9567 6.7E3 91.9715 2.5E4 96.9536 4.9E3 96.9600 4.5E5 116.9287 6.8E3 265.1184 1.1E4 265.1476 8.6E5 265.1769 1.2E4 END IONS BEGIN IONS FEATURE_ID=428 PEPMASS=281.2482 SCANS=428 RTINSECONDS=45.849 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 54.3827 9.2E3 55.4684 9.8E3 60.9447 1.1E4 68.2482 1.1E4 70.3137 4.0E4 72.7409 1.0E4 80.1264 1.1E4 91.9720 1.2E4 98.5228 1.0E4 102.7823 1.1E4 142.4868 1.2E4 281.1227 1.1E4 281.2484 2.6E6 END IONS BEGIN IONS FEATURE_ID=1598 PEPMASS=283.2638 SCANS=1598 RTINSECONDS=438.713 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 7 (0 removed due to low quality, 6 removed due to low cosine). 59.3525 3.6E3 71.6498 4.0E3 80.8355 3.7E3 81.3208 4.0E3 98.8992 3.8E3 117.2144 4.9E3 174.7995 4.6E3 192.5894 4.3E3 208.3444 4.3E3 213.3242 4.4E3 283.1931 6.1E3 283.2641 3.0E5 END IONS BEGIN IONS FEATURE_ID=427 PEPMASS=283.2639 SCANS=427 RTINSECONDS=45.724 CHARGE=1- MSLEVEL=2 MERGED_STATS=16 / 28 (11 removed due to low quality, 1 removed due to low cosine). 70.8176 3.5E5 91.9715 5.6E4 219.8444 1.9E4 265.2535 2.5E4 283.1351 4.1E4 283.2000 5.5E4 283.2642 9.0E6 283.3849 3.1E4 283.4012 3.0E4 END IONS BEGIN IONS FEATURE_ID=2711 PEPMASS=283.2639 SCANS=2711 RTINSECONDS=1168.58 CHARGE=1- MSLEVEL=2 MERGED_STATS=18 / 28 (0 removed due to low quality, 10 removed due to low cosine). 70.8176 3.2E4 91.9713 9.3E3 283.1966 1.2E4 283.2642 1.3E6 283.4027 7.3E3 END IONS BEGIN IONS FEATURE_ID=988 PEPMASS=304.0783 SCANS=988 RTINSECONDS=90.658 CHARGE=1- MSLEVEL=2 MERGED_STATS=15 / 28 (13 removed due to low quality, 0 removed due to low cosine). 61.9878 1.0E6 62.0005 7.1E3 91.9727 1.3E4 END IONS BEGIN IONS FEATURE_ID=2243 PEPMASS=305.0227 SCANS=2243 RTINSECONDS=689.632 CHARGE=1- MSLEVEL=2 MERGED_STATS=46 / 47 (1 removed due to low quality, 0 removed due to low cosine). 58.9999 1.4E5 59.0132 2.0E7 59.0252 1.7E5 91.9717 9.2E5 141.0170 2.4E7 223.0198 6.6E5 END IONS BEGIN IONS FEATURE_ID=970 PEPMASS=307.1580 SCANS=970 RTINSECONDS=80.807 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 5 (0 removed due to low quality, 0 removed due to low cosine). 50.0312 3.7E3 50.7751 3.6E3 53.6888 3.3E3 53.8510 4.0E3 54.6599 4.2E3 54.7449 4.0E3 56.8376 3.4E3 58.2270 4.7E3 59.0410 3.8E3 62.3066 3.4E3 64.4037 3.4E3 67.8908 3.9E3 68.9819 3.7E3 70.9995 4.2E3 73.3693 3.4E3 77.7545 4.3E3 84.8142 5.0E3 91.2120 4.3E3 91.9742 5.9E3 96.9601 5.9E3 101.5691 5.8E3 105.3622 4.2E3 105.6045 3.9E3 107.9622 4.0E3 111.6100 3.7E3 124.9288 4.8E3 124.9913 5.3E3 128.2366 4.5E3 147.8724 4.7E3 156.4213 5.2E3 159.0380 4.8E3 167.1966 4.2E3 189.3754 4.6E3 199.1702 4.8E5 199.1902 4.5E3 199.2443 4.9E3 254.3479 4.7E3 276.0868 4.7E3 290.3680 4.6E3 306.8015 4.7E3 307.1581 2.8E5 307.1929 8.8E3 310.5956 5.4E3 320.7894 4.8E3 END IONS BEGIN IONS FEATURE_ID=999 PEPMASS=307.1581 SCANS=999 RTINSECONDS=95.523 CHARGE=1- MSLEVEL=2 MERGED_STATS=8 / 15 (7 removed due to low quality, 0 removed due to low cosine). 50.0643 3.3E3 50.6571 3.5E3 51.1274 4.0E3 51.3290 3.5E3 52.1449 4.1E3 52.2579 3.6E3 52.3065 3.8E3 52.6218 4.0E3 53.7823 4.1E3 54.4559 3.8E3 54.8597 3.8E3 55.7433 3.3E3 56.7010 4.9E3 59.5956 3.9E3 61.1166 1.3E4 61.4477 3.6E3 61.5190 3.5E3 61.5273 3.4E3 62.5158 4.1E3 64.1738 4.6E3 64.9811 4.0E3 65.2548 3.7E3 67.5504 3.7E3 70.7322 3.8E3 70.8862 4.8E3 71.6911 4.0E3 72.0310 4.0E3 72.4395 4.0E3 73.7011 4.1E3 75.7542 3.6E3 76.7914 8.3E3 77.9147 4.7E3 78.1158 4.3E3 78.1670 4.5E3 79.9568 4.3E3 80.6691 4.2E3 80.7113 4.5E3 82.0011 4.0E3 83.5769 4.2E3 84.6909 4.1E3 84.8662 4.4E3 85.7152 3.7E3 86.9532 3.9E3 91.9723 1.3E4 95.2177 4.8E3 95.2873 4.4E3 96.9602 1.4E4 97.8535 4.6E3 107.2226 4.2E3 113.9810 4.3E3 120.5432 4.2E3 124.7072 4.0E3 124.9915 1.1E4 128.1695 4.1E3 129.6760 3.9E3 130.3239 4.3E3 130.5002 4.6E3 136.1135 4.1E3 139.5293 6.1E3 140.0917 4.5E3 142.3379 5.0E3 156.7723 4.8E3 157.2192 4.1E3 166.6382 4.8E3 172.9816 4.4E3 178.0335 4.2E3 182.6606 4.3E3 183.7173 4.4E3 196.2944 4.6E3 199.1548 6.0E3 199.1702 8.8E5 199.2079 5.8E3 199.2417 6.1E3 206.2829 4.8E3 210.1877 4.4E3 213.2484 4.9E3 223.1803 4.6E3 232.5955 4.7E3 238.1867 5.0E3 251.5436 4.6E3 252.4185 5.1E3 264.9404 4.9E3 280.1956 4.5E3 307.1234 9.7E3 307.1583 5.6E5 307.1939 1.0E4 324.6272 4.7E3 END IONS BEGIN IONS FEATURE_ID=933 PEPMASS=311.1682 SCANS=933 RTINSECONDS=77.064 CHARGE=1- MSLEVEL=2 MERGED_STATS=21 / 21 (0 removed due to low quality, 0 removed due to low cosine). 77.7939 2.5E4 79.9571 7.3E3 91.9722 1.0E4 183.0117 1.5E5 184.0201 1.2E4 197.0284 6.1E3 216.0099 1.5E4 311.1686 1.2E6 311.2950 9.6E3 END IONS BEGIN IONS FEATURE_ID=464 PEPMASS=311.1682 SCANS=464 RTINSECONDS=55.766 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine). 62.2659 4.1E3 62.7160 3.5E3 68.9088 3.8E3 75.5476 4.2E3 78.2247 3.8E3 79.4258 3.7E3 91.9696 4.5E3 91.9746 5.8E3 183.0117 2.0E4 213.4830 5.4E3 218.4720 4.5E3 261.3133 4.1E3 307.4028 5.1E3 311.1400 5.7E3 311.1686 2.3E5 311.2235 6.7E3 311.2616 5.3E3 311.2952 1.3E4 END IONS BEGIN IONS FEATURE_ID=991 PEPMASS=311.1683 SCANS=991 RTINSECONDS=91.482 CHARGE=1- MSLEVEL=2 MERGED_STATS=6 / 16 (4 removed due to low quality, 6 removed due to low cosine). 50.0278 3.0E3 51.0794 3.4E3 51.4943 3.6E3 52.8606 3.7E3 53.3747 4.2E3 54.5375 3.4E3 60.1554 3.2E3 63.8292 3.5E3 64.7202 3.4E3 66.4719 4.5E3 68.8703 4.3E3 70.8456 3.9E3 72.3275 4.4E3 73.0864 4.0E3 73.8600 4.6E3 75.2607 3.6E3 77.7938 2.9E4 79.9567 5.8E3 80.6729 3.6E3 85.2784 4.8E3 91.9726 9.3E3 94.3743 4.1E3 95.5628 4.4E3 96.6930 4.4E3 96.7718 4.8E3 99.7776 5.1E3 100.4594 5.4E3 103.3463 4.2E3 107.4578 5.2E3 112.9500 4.0E3 116.6915 4.1E3 119.0503 5.0E3 122.1466 4.2E3 133.9115 5.5E3 141.6828 4.4E3 147.1746 4.3E3 160.3340 4.5E3 160.4359 5.0E3 161.5864 4.9E3 164.8151 4.5E3 165.2649 5.1E3 167.9764 4.6E3 171.4639 4.8E3 183.0117 7.3E4 184.0200 2.3E4 190.5966 5.6E3 197.0266 6.3E3 206.4079 5.8E3 215.9902 4.1E3 216.0096 4.8E4 217.4768 4.3E3 224.3396 4.9E3 273.1440 5.5E3 277.2079 5.7E3 278.8127 4.4E3 311.0956 7.8E3 311.1686 1.3E6 311.2266 8.0E3 311.2433 7.4E3 311.2612 5.5E3 311.2945 8.8E3 319.0513 4.5E3 327.1552 4.4E3 END IONS BEGIN IONS FEATURE_ID=2713 PEPMASS=311.1684 SCANS=2713 RTINSECONDS=1168.659 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 77.7938 2.7E4 79.9569 8.3E3 91.9726 1.3E4 183.0116 1.4E5 184.0200 1.4E4 197.0281 8.6E3 216.0094 2.1E4 311.1685 1.2E6 311.2596 1.7E4 311.2933 4.6E4 END IONS BEGIN IONS FEATURE_ID=911 PEPMASS=325.1837 SCANS=911 RTINSECONDS=71.904 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 22 (3 removed due to low quality, 0 removed due to low cosine). 59.7468 5.7E3 79.9566 8.1E3 81.2977 2.2E4 82.9608 8.4E3 91.9707 6.8E3 170.0045 6.4E3 183.0116 1.4E5 183.0267 8.3E3 197.0272 7.6E3 216.0095 1.5E4 325.1841 1.2E6 325.2241 1.3E4 325.2639 9.2E3 END IONS BEGIN IONS FEATURE_ID=549 PEPMASS=325.1837 SCANS=549 RTINSECONDS=56.315 CHARGE=1- MSLEVEL=2 MERGED_STATS=15 / 18 (2 removed due to low quality, 1 removed due to low cosine). 91.9710 1.0E4 183.0118 5.8E4 325.1459 1.2E4 325.1842 4.8E5 325.2286 7.5E3 325.2396 8.4E3 325.3105 8.3E3 END IONS BEGIN IONS FEATURE_ID=981 PEPMASS=325.1838 SCANS=981 RTINSECONDS=87.746 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 16 (0 removed due to low quality, 11 removed due to low cosine). 55.7808 3.7E3 58.6525 4.4E3 61.5921 4.0E3 73.9162 4.2E3 77.5606 4.3E3 79.5834 4.3E3 79.7384 4.1E3 80.7408 4.0E3 80.9638 4.8E3 81.2978 8.8E3 86.6482 4.0E3 86.6859 4.3E3 91.5031 4.1E3 91.6140 4.1E3 99.9355 4.1E3 101.2469 4.4E3 103.3295 5.1E3 107.7949 4.0E3 110.9412 4.2E3 112.0109 4.6E3 117.9201 4.4E3 118.4325 4.4E3 127.5774 4.5E3 137.2422 4.3E3 144.7287 4.5E3 145.9061 4.3E3 182.2851 4.7E3 183.0117 9.3E4 184.0198 6.6E3 209.3506 5.5E3 216.0098 1.2E4 216.6914 4.7E3 217.1973 5.3E3 233.5060 4.8E3 278.9093 4.8E3 280.7553 6.4E3 288.5862 4.9E3 314.7963 4.8E3 325.1842 8.6E5 END IONS BEGIN IONS FEATURE_ID=2707 PEPMASS=325.1838 SCANS=2707 RTINSECONDS=1168.521 CHARGE=1- MSLEVEL=2 MERGED_STATS=20 / 20 (0 removed due to low quality, 0 removed due to low cosine). 91.9718 6.6E3 183.0114 5.3E4 325.1841 4.9E5 325.2280 8.5E3 325.2722 1.3E4 325.3082 2.8E4 END IONS BEGIN IONS FEATURE_ID=2054 PEPMASS=352.9445 SCANS=2054 RTINSECONDS=593.655 CHARGE=1- MSLEVEL=2 MERGED_STATS=48 / 48 (0 removed due to low quality, 0 removed due to low cosine). 59.0132 5.7E5 91.9721 9.8E3 156.9774 1.1E4 156.9908 4.8E5 157.0038 1.2E4 END IONS BEGIN IONS FEATURE_ID=145 PEPMASS=361.1053 SCANS=145 RTINSECONDS=45.308 CHARGE=1- MSLEVEL=2 MERGED_STATS=27 / 27 (0 removed due to low quality, 0 removed due to low cosine). 59.0017 1.2E4 59.0070 8.2E3 59.0133 1.4E6 59.0194 8.2E3 59.0256 1.2E4 61.9879 8.0E3 75.2933 2.3E4 91.9723 2.0E4 161.0642 6.8E3 189.9663 2.0E4 189.9857 3.0E4 217.0721 1.6E5 285.1353 8.2E4 301.1660 1.1E6 361.1061 1.9E4 END IONS BEGIN IONS FEATURE_ID=160 PEPMASS=361.1869 SCANS=160 RTINSECONDS=45.975 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0011 8.9E3 59.0133 8.9E5 59.0252 7.7E3 61.9880 9.7E3 75.2933 1.6E4 91.9720 9.2E3 189.9674 9.5E3 189.9855 1.8E4 217.0716 1.3E5 285.1347 6.4E4 301.0266 1.8E4 301.1300 1.3E4 301.1658 9.0E5 361.1057 7.3E3 END IONS BEGIN IONS FEATURE_ID=2240 PEPMASS=387.0259 SCANS=2240 RTINSECONDS=689.615 CHARGE=1- MSLEVEL=2 MERGED_STATS=36 / 48 (12 removed due to low quality, 0 removed due to low cosine). 59.0132 1.1E7 59.0253 1.1E5 91.9708 5.5E5 140.9718 1.3E5 141.0168 2.2E7 223.0198 3.0E6 305.0233 1.5E6 END IONS BEGIN IONS FEATURE_ID=1354 PEPMASS=389.1055 SCANS=1354 RTINSECONDS=378.575 CHARGE=1- MSLEVEL=2 MERGED_STATS=18 / 22 (4 removed due to low quality, 0 removed due to low cosine). 79.9568 1.4E6 79.9612 8.2E4 80.9651 7.9E4 91.9714 2.0E5 105.5309 5.2E4 106.9809 1.5E5 193.9775 7.5E4 193.9800 5.9E4 194.0124 1.3E5 194.0491 1.7E7 194.0849 9.2E4 194.1185 8.9E4 194.1272 5.3E4 END IONS BEGIN IONS FEATURE_ID=2440 PEPMASS=416.1446 SCANS=2440 RTINSECONDS=850.734 CHARGE=1- MSLEVEL=2 MERGED_STATS=51 / 51 (0 removed due to low quality, 0 removed due to low cosine). 61.9756 2.1E4 61.9878 2.7E6 62.0018 2.0E4 91.9720 2.0E4 416.1444 1.5E5 END IONS BEGIN IONS FEATURE_ID=1536 PEPMASS=417.1369 SCANS=1536 RTINSECONDS=429.19 CHARGE=1- MSLEVEL=2 MERGED_STATS=18 / 24 (6 removed due to low quality, 0 removed due to low cosine). 52.0173 1.6E6 79.9568 4.3E6 79.9616 1.3E5 80.9648 3.6E5 91.9727 6.2E5 93.9728 8.1E4 207.9803 2.1E5 208.0648 5.0E7 208.1054 3.7E5 208.1416 2.3E5 208.1508 1.3E5 END IONS BEGIN IONS FEATURE_ID=121 PEPMASS=425.1179 SCANS=121 RTINSECONDS=44.833 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0016 9.3E3 59.0133 1.1E6 59.0251 1.1E4 61.9879 1.5E4 83.0499 1.1E4 91.9729 2.2E4 285.0728 1.3E4 305.0772 8.2E3 425.1175 7.8E4 425.3653 1.4E4 END IONS BEGIN IONS FEATURE_ID=539 PEPMASS=426.9674 SCANS=539 RTINSECONDS=56.137 CHARGE=1- MSLEVEL=2 MERGED_STATS=49 / 49 (0 removed due to low quality, 0 removed due to low cosine). 62.8099 7.2E4 63.5109 6.8E4 64.9698 1.2E5 68.9976 1.0E5 79.2788 9.5E4 79.9524 2.7E5 79.9570 4.7E6 80.9468 1.0E5 80.9611 2.9E5 80.9649 9.0E6 80.9697 2.6E5 80.9847 8.4E4 82.7061 3.9E4 82.9605 1.0E5 91.9723 2.4E5 104.1987 2.0E5 105.2177 4.2E4 105.2236 4.5E4 106.7440 4.5E5 107.8042 2.0E4 108.2981 4.6E4 108.3045 5.3E4 110.9995 2.1E4 216.9881 1.9E5 244.7798 8.6E4 248.4632 1.1E5 248.4853 1.5E5 254.0234 1.5E5 254.0470 2.2E5 254.9855 2.6E5 263.8255 2.8E4 282.9805 2.8E5 292.9833 3.4E5 302.9877 1.6E5 338.9879 1.9E5 366.9526 2.1E5 386.9553 9.3E5 406.9075 2.2E5 406.9617 5.0E6 407.0175 1.1E5 414.9092 4.9E4 426.8480 7.1E4 426.9676 2.3E7 427.0875 8.2E4 427.2049 6.3E4 439.5607 3.7E4 448.4883 3.3E4 END IONS BEGIN IONS FEATURE_ID=858 PEPMASS=426.9674 SCANS=858 RTINSECONDS=71.551 CHARGE=1- MSLEVEL=2 MERGED_STATS=32 / 32 (0 removed due to low quality, 0 removed due to low cosine). 79.9524 3.2E4 79.9570 5.6E5 79.9618 2.6E4 80.9649 1.0E6 80.9697 2.7E4 91.9721 2.5E4 104.1987 2.1E4 106.7439 4.0E4 216.9894 2.3E4 248.4856 1.6E4 254.0234 1.9E4 254.0463 2.3E4 254.9861 2.3E4 282.9809 2.9E4 292.9828 3.3E4 302.9899 1.6E4 338.9874 1.6E4 366.9489 2.7E4 386.9561 1.3E5 406.9061 2.2E4 406.9614 5.7E5 426.9677 2.5E6 END IONS BEGIN IONS FEATURE_ID=1743 PEPMASS=450.2625 SCANS=1743 RTINSECONDS=454.636 CHARGE=1- MSLEVEL=2 MERGED_STATS=39 / 39 (0 removed due to low quality, 0 removed due to low cosine). 50.0145 2.5E4 50.0310 5.5E4 63.3058 6.9E4 78.9586 8.0E4 82.6924 4.2E4 91.9730 1.4E4 112.5710 1.2E4 140.0117 5.0E4 152.9963 1.5E4 162.0339 1.6E4 196.0383 7.0E4 214.0488 6.3E4 253.2172 3.0E6 450.1964 1.4E4 450.2626 1.2E6 450.3276 1.3E4 END IONS BEGIN IONS FEATURE_ID=1794 PEPMASS=450.2624 SCANS=1794 RTINSECONDS=483.297 CHARGE=1- MSLEVEL=2 MERGED_STATS=39 / 39 (0 removed due to low quality, 0 removed due to low cosine). 50.0148 6.5E4 50.0310 4.2E5 61.9878 4.0E4 63.3058 2.8E5 78.9587 1.1E6 78.9633 5.0E4 82.6925 3.9E5 91.9719 2.9E5 112.5117 4.4E4 112.5189 7.1E4 112.5680 7.5E4 122.0014 6.4E4 140.0117 6.7E5 152.9958 1.7E5 162.0347 8.8E4 162.1312 4.0E4 196.0378 1.5E6 214.0486 2.7E5 253.1005 4.7E4 253.1133 5.2E4 253.2173 1.5E7 253.2714 7.8E4 253.3210 6.9E4 254.2208 5.5E4 450.2626 9.1E6 451.2627 3.9E4 END IONS BEGIN IONS FEATURE_ID=1768 PEPMASS=452.2781 SCANS=1768 RTINSECONDS=468.699 CHARGE=1- MSLEVEL=2 MERGED_STATS=8 / 18 (10 removed due to low quality, 0 removed due to low cosine). 50.2550 1.3E5 50.4709 3.5E4 51.1292 6.2E3 52.2483 5.5E3 52.6395 4.8E3 53.5140 4.7E3 55.5941 8.1E3 55.6422 7.6E3 55.7483 8.8E3 56.0839 9.4E3 56.2712 1.0E4 57.7044 4.6E3 61.7868 1.2E4 61.9879 2.1E4 62.2641 8.2E3 63.8098 5.7E4 64.1101 9.0E3 65.2945 5.1E3 66.0247 5.2E3 66.1986 6.5E3 66.2179 5.6E3 66.5182 6.7E3 67.0497 5.0E3 67.3197 1.1E4 67.5243 5.6E3 68.6750 6.5E3 70.4705 5.1E3 72.0334 1.1E4 73.3728 6.6E3 75.0491 4.8E3 78.9587 3.2E5 78.9630 1.9E4 79.1268 5.8E3 79.5790 4.7E3 80.4247 6.8E3 80.5106 5.2E3 82.6263 8.8E3 83.2271 8.8E4 91.9698 2.3E4 91.9739 2.4E4 92.2717 1.1E4 93.2512 6.4E3 94.5006 1.1E4 95.6305 1.1E4 96.0563 6.3E3 98.2162 4.9E3 98.8890 5.5E3 100.7679 7.3E3 101.0445 1.1E4 102.9567 8.1E3 103.5770 6.8E3 108.3990 1.2E4 109.9515 5.5E3 111.1780 5.4E3 111.5887 5.6E3 111.7407 1.1E4 112.7984 8.2E3 113.0715 1.7E4 113.8020 1.2E4 113.8088 2.4E4 117.5174 8.3E3 118.9210 5.2E3 122.0013 2.0E4 125.8413 7.2E3 136.9768 5.9E3 140.0117 1.8E5 140.0214 1.5E4 151.1531 9.8E3 152.9955 5.6E4 158.5885 6.9E3 159.8312 8.0E3 162.0305 1.0E4 162.3956 8.4E3 162.4068 1.7E4 163.6642 1.7E4 163.6761 5.9E3 164.1953 1.0E4 165.4070 7.3E3 170.0864 5.3E3 170.7698 6.6E3 171.5274 1.1E4 196.0197 1.6E4 196.0378 4.2E5 214.0484 8.0E4 215.5671 6.1E3 224.4453 7.4E3 236.2992 7.5E3 247.2839 6.7E3 252.7737 1.1E4 253.2160 2.9E4 253.3009 7.1E3 255.1161 1.3E4 255.1288 1.6E4 255.1779 2.1E4 255.2329 4.3E6 255.2889 2.8E4 255.3381 1.6E4 255.3522 1.6E4 256.2370 2.0E4 259.7068 8.0E3 262.7490 7.0E3 265.9967 6.0E3 268.6087 6.8E3 275.7434 7.1E3 276.9208 8.6E3 279.6912 9.6E3 304.9709 6.0E3 337.0482 1.2E4 356.9283 5.7E3 391.4916 7.5E3 419.7261 7.3E3 424.1846 5.9E3 431.4638 9.3E3 450.8937 5.5E3 452.2781 2.8E6 452.5219 9.1E3 453.2810 1.1E4 462.1826 5.9E3 END IONS BEGIN IONS FEATURE_ID=1636 PEPMASS=452.2781 SCANS=1636 RTINSECONDS=443.893 CHARGE=1- MSLEVEL=2 MERGED_STATS=18 / 23 (5 removed due to low quality, 0 removed due to low cosine). 50.2551 3.9E4 61.9878 2.1E4 63.8098 6.4E4 78.9587 6.9E4 83.2270 4.9E4 91.9750 1.8E4 113.0716 1.2E4 140.0116 4.0E4 152.9959 1.3E4 163.6636 1.7E4 196.0376 6.3E4 214.0484 4.6E4 253.2174 2.2E4 254.2203 2.1E4 255.2329 2.3E6 452.2782 8.6E5 END IONS BEGIN IONS FEATURE_ID=1784 PEPMASS=452.2783 SCANS=1784 RTINSECONDS=478.278 CHARGE=1- MSLEVEL=2 MERGED_STATS=27 / 31 (4 removed due to low quality, 0 removed due to low cosine). 50.2550 3.1E5 50.4710 6.6E4 61.9878 2.5E4 63.8097 1.9E5 78.9587 7.2E5 78.9631 5.9E4 83.2269 2.9E5 91.9714 5.6E4 113.0715 7.9E4 113.8089 6.1E4 122.0013 4.6E4 140.0118 4.4E5 152.9961 1.3E5 162.3956 3.5E4 162.4066 3.7E4 163.6644 6.3E4 196.0202 4.8E4 196.0379 1.0E6 214.0488 2.2E5 253.2176 9.0E4 254.2207 6.5E4 255.1157 3.2E4 255.1285 2.2E4 255.1776 8.6E4 255.2329 1.0E7 255.3393 4.7E4 256.2363 4.9E4 452.2782 6.9E6 453.2824 2.3E4 END IONS BEGIN IONS FEATURE_ID=1323 PEPMASS=464.2773 SCANS=1323 RTINSECONDS=374.444 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 51.5861 4.3E3 51.5883 7.5E3 59.8674 4.5E3 60.4105 4.5E3 61.9878 1.6E4 66.6541 4.1E3 68.7064 4.5E3 78.9586 7.4E3 97.8660 6.7E3 167.2745 5.5E3 216.1862 5.2E3 228.0649 1.2E4 253.2171 3.5E5 267.9944 6.6E3 346.3589 5.6E3 464.2781 1.4E5 END IONS BEGIN IONS FEATURE_ID=1781 PEPMASS=464.2774 SCANS=1781 RTINSECONDS=477.664 CHARGE=1- MSLEVEL=2 MERGED_STATS=20 / 28 (8 removed due to low quality, 0 removed due to low cosine). 51.5884 6.5E4 61.9880 2.9E4 66.8098 4.5E4 78.9586 1.6E5 86.4026 6.0E4 91.9715 9.5E3 116.0714 2.3E4 140.0118 8.7E4 152.9962 2.3E4 173.4241 1.5E4 196.0378 1.8E5 214.0486 3.5E4 267.2327 2.0E6 464.2780 1.3E6 END IONS BEGIN IONS FEATURE_ID=1762 PEPMASS=464.2774 SCANS=1762 RTINSECONDS=470.95 CHARGE=1- MSLEVEL=2 MERGED_STATS=12 / 12 (0 removed due to low quality, 0 removed due to low cosine). 51.5884 2.8E4 61.9878 1.6E4 78.9587 4.8E4 140.0119 3.3E4 152.9962 9.5E3 196.0379 8.6E4 214.0482 1.8E4 267.2022 9.7E3 267.2328 8.5E5 267.2623 1.2E4 464.2779 5.8E5 END IONS BEGIN IONS FEATURE_ID=1388 PEPMASS=464.2776 SCANS=1388 RTINSECONDS=399.953 CHARGE=1- MSLEVEL=2 MERGED_STATS=26 / 26 (0 removed due to low quality, 0 removed due to low cosine). 51.5884 5.6E4 61.9878 2.7E4 78.9587 1.3E5 91.9701 1.6E4 152.9959 2.3E4 154.0274 7.1E4 210.0536 1.4E5 228.0638 3.3E4 253.2171 1.6E6 464.2779 1.1E6 END IONS BEGIN IONS FEATURE_ID=1305 PEPMASS=466.2933 SCANS=1305 RTINSECONDS=370.359 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 51.5789 4.1E3 52.2525 3.9E3 52.5313 4.3E3 52.7668 3.4E3 53.8476 4.8E3 56.0662 5.1E3 61.9877 1.3E4 62.5403 4.8E3 78.9582 7.6E3 103.2008 5.8E3 254.2223 6.4E3 255.2328 2.4E5 255.2542 4.2E3 255.2607 6.9E3 441.1573 6.3E3 466.2941 1.0E5 END IONS BEGIN IONS FEATURE_ID=1384 PEPMASS=466.2934 SCANS=1384 RTINSECONDS=395.462 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 25 (1 removed due to low quality, 0 removed due to low cosine). 51.8123 2.0E4 61.9879 2.7E4 78.9587 5.5E4 152.9962 9.9E3 154.0273 2.8E4 194.0491 1.3E4 210.0533 6.0E4 228.0636 1.4E4 255.1937 9.1E3 255.2330 6.2E5 255.2529 1.0E4 466.2244 8.5E3 466.2933 4.3E5 466.3617 1.3E4 END IONS BEGIN IONS FEATURE_ID=77 PEPMASS=467.1282 SCANS=77 RTINSECONDS=43.51 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0018 1.5E4 59.0132 1.9E6 59.0250 1.5E4 61.9879 2.3E4 91.9687 1.6E4 91.9729 3.2E4 267.0604 1.1E4 327.0836 1.1E4 347.0895 1.4E4 407.1085 2.0E4 467.1312 2.2E4 END IONS BEGIN IONS FEATURE_ID=2244 PEPMASS=469.0285 SCANS=2244 RTINSECONDS=689.649 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 34 (10 removed due to low quality, 0 removed due to low cosine). 59.0017 7.7E4 59.0132 7.1E6 59.0258 7.5E4 80.9243 6.4E4 91.9725 2.7E5 93.8539 6.6E4 97.1455 5.8E4 140.9747 7.6E4 140.9941 1.0E5 141.0168 1.5E7 141.0645 9.3E4 222.9980 8.1E4 223.0198 2.3E6 304.9868 1.2E5 305.0226 3.2E6 305.0588 1.0E5 387.0258 1.2E6 473.3329 2.7E5 END IONS BEGIN IONS FEATURE_ID=1382 PEPMASS=478.2932 SCANS=1382 RTINSECONDS=396.019 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 8 (1 removed due to low quality, 0 removed due to low cosine). 50.0035 4.5E3 50.2732 5.1E3 51.1213 4.3E3 51.8804 4.5E3 52.2172 4.0E3 52.5473 4.3E3 53.1434 6.9E3 53.1458 1.9E4 53.2036 4.3E3 53.4824 5.1E3 53.5174 4.2E3 54.0323 4.9E3 54.3156 4.7E3 54.3916 4.3E3 54.5089 4.0E3 56.2571 4.4E3 57.0036 4.6E3 59.5092 4.6E3 60.5536 4.6E3 61.5653 4.8E3 61.9877 2.3E4 62.9539 5.0E3 63.8462 5.1E3 65.9432 4.9E3 67.9281 5.1E3 69.6573 4.4E3 71.0663 5.1E3 71.5169 5.4E3 73.0559 5.4E3 78.1409 5.1E3 78.9587 4.2E4 78.9628 4.8E3 79.9326 5.6E3 84.8208 5.3E3 87.0890 4.9E3 87.9219 5.8E3 89.1608 5.1E3 89.6063 4.9E3 91.9697 1.1E4 91.9751 1.2E4 92.0790 5.8E3 98.1017 5.1E3 98.3169 6.0E3 100.4452 5.3E3 106.2271 5.6E3 109.8465 6.0E3 112.5561 5.1E3 114.0609 5.4E3 117.1890 5.2E3 120.7882 5.3E3 124.1991 5.9E3 128.1004 5.9E3 128.9536 4.9E3 137.1472 5.7E3 141.0930 5.2E3 144.1462 5.0E3 152.9965 8.0E3 154.0274 1.5E4 154.1975 6.8E3 164.1139 6.2E3 166.3879 5.3E3 167.0034 6.4E3 171.9355 5.7E3 210.0533 4.1E4 222.0660 6.3E3 228.0636 6.6E3 231.2446 6.3E3 235.8074 5.4E3 255.6338 5.6E3 267.2029 1.0E4 267.2327 5.0E5 267.2618 1.5E4 267.2751 8.2E3 273.6672 6.3E3 274.5282 6.4E3 281.2488 6.4E4 283.8901 6.2E3 293.2757 6.0E3 300.2285 6.2E3 302.0192 6.5E3 313.4212 5.3E3 338.1819 5.7E3 347.4555 5.3E3 349.1086 5.7E3 391.6582 5.9E3 393.7166 5.7E3 444.5275 6.2E3 455.0744 6.9E3 455.2658 6.3E3 465.9218 5.9E3 465.9895 5.7E3 478.2239 1.2E4 478.2940 3.3E5 499.4860 5.7E3 END IONS BEGIN IONS FEATURE_ID=1602 PEPMASS=478.2932 SCANS=1602 RTINSECONDS=440.119 CHARGE=1- MSLEVEL=2 MERGED_STATS=23 / 23 (0 removed due to low quality, 0 removed due to low cosine). 53.1458 3.6E4 56.3967 8.2E3 61.9877 2.3E4 70.3138 4.2E4 78.9587 4.5E4 90.0970 4.2E4 91.9721 2.1E4 119.5755 1.1E4 140.0117 3.0E4 152.9954 1.1E4 184.9399 1.7E4 196.0385 3.5E4 214.0488 4.1E4 281.2485 1.7E6 478.2237 1.5E4 478.2937 6.8E5 478.3654 1.5E4 END IONS BEGIN IONS FEATURE_ID=1761 PEPMASS=478.2937 SCANS=1761 RTINSECONDS=469.666 CHARGE=1- MSLEVEL=2 MERGED_STATS=36 / 42 (6 removed due to low quality, 0 removed due to low cosine). 53.1458 2.6E5 56.3959 3.5E4 61.9880 2.2E4 70.3138 1.5E5 78.9587 6.6E5 78.9630 4.0E4 90.0970 2.3E5 91.9750 3.8E4 119.5753 6.7E4 122.0015 4.7E4 130.8065 4.1E4 140.0119 3.5E5 152.9957 1.1E5 166.3041 2.4E4 184.9407 5.7E4 184.9550 2.6E4 196.0378 7.9E5 214.0480 2.0E5 281.2485 7.9E6 281.3123 4.5E4 281.3715 2.6E4 478.2938 5.6E6 END IONS BEGIN IONS FEATURE_ID=1390 PEPMASS=481.2566 SCANS=1390 RTINSECONDS=405.035 CHARGE=1- MSLEVEL=2 MERGED_STATS=26 / 31 (5 removed due to low quality, 0 removed due to low cosine). 53.4749 2.1E4 61.9877 9.6E3 78.9587 2.2E4 91.9734 1.1E4 152.9957 7.6E4 171.0062 9.4E3 194.0490 7.7E4 227.0317 1.4E4 245.0427 1.1E4 253.2171 5.9E5 481.1417 1.2E4 481.2569 4.0E5 481.3274 1.3E4 END IONS BEGIN IONS FEATURE_ID=1415 PEPMASS=481.2566 SCANS=1415 RTINSECONDS=420.467 CHARGE=1- MSLEVEL=2 MERGED_STATS=23 / 25 (2 removed due to low quality, 0 removed due to low cosine). 53.4751 4.2E4 78.9586 4.9E4 85.0627 1.3E4 91.9704 6.9E3 152.9958 2.0E5 171.0049 1.3E4 194.0488 1.7E4 208.0648 2.0E4 227.0320 3.6E4 245.0429 1.2E4 253.2172 8.2E5 481.1859 1.5E4 481.2572 8.2E5 481.3281 1.5E4 END IONS BEGIN IONS FEATURE_ID=1404 PEPMASS=483.2725 SCANS=1404 RTINSECONDS=417.19 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 24 (0 removed due to low quality, 0 removed due to low cosine). 53.6991 5.7E4 62.6559 7.7E3 63.8097 2.1E4 78.9586 7.7E4 85.6046 3.5E4 91.9720 2.2E4 120.8201 2.8E4 152.9832 1.3E4 152.9958 2.9E5 153.0075 1.3E4 157.4296 1.4E4 171.0064 2.0E4 227.0324 5.3E4 245.0435 1.3E4 253.2172 1.2E4 254.2210 9.6E3 255.2328 1.2E6 255.2607 1.5E4 391.2251 1.1E4 483.2726 1.2E6 483.3439 1.6E4 END IONS BEGIN IONS FEATURE_ID=1389 PEPMASS=483.2726 SCANS=1389 RTINSECONDS=401.962 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 7 (0 removed due to low quality, 0 removed due to low cosine). 50.4785 4.3E3 51.8009 4.1E3 52.6378 4.5E3 52.8409 4.5E3 53.2243 4.5E3 53.5693 4.1E3 53.6966 4.2E3 53.6989 1.5E4 54.0480 4.6E3 55.1376 4.5E3 55.8344 4.6E3 56.1142 5.2E3 57.7074 5.4E3 59.3437 4.9E3 59.3893 4.5E3 60.8527 4.4E3 60.9886 5.2E3 63.9936 5.3E3 64.5888 5.0E3 66.2701 4.9E3 66.6077 5.1E3 68.1769 5.1E3 68.6333 5.3E3 69.9669 5.8E3 75.0630 5.0E3 76.5211 6.3E3 77.2495 5.4E3 77.7833 4.9E3 78.9588 1.8E4 79.4848 5.4E3 80.7685 4.5E3 83.2382 5.5E3 84.3059 5.5E3 85.9867 5.0E3 86.0521 5.3E3 90.8468 4.6E3 91.0163 5.7E3 91.9720 2.1E4 95.6322 6.4E3 97.6246 5.3E3 105.8779 5.2E3 107.8217 5.2E3 112.1836 6.9E3 120.5717 5.7E3 120.7277 4.9E3 125.1389 5.4E3 125.5987 6.4E3 128.3338 5.5E3 132.2858 5.1E3 147.0156 5.8E3 147.9858 5.0E3 152.2276 6.2E3 152.9958 6.0E4 161.7310 6.8E3 166.1314 5.4E3 168.6986 6.1E3 170.0897 5.5E3 171.0053 6.3E3 179.2123 5.3E3 179.8636 6.0E3 180.1193 5.4E3 181.7194 5.2E3 188.6783 6.0E3 192.1553 6.4E3 194.0493 1.3E4 195.9369 6.2E3 196.0062 5.7E3 199.5929 6.5E3 212.8191 5.4E3 218.6580 5.7E3 219.2003 6.8E3 227.0321 1.1E4 233.2742 6.3E3 245.0426 6.6E3 253.2170 1.2E4 255.1935 8.4E3 255.2055 1.0E4 255.2328 3.9E5 255.2610 8.9E3 256.3399 6.0E3 282.6080 6.0E3 292.3092 5.9E3 299.9912 6.0E3 303.1134 5.6E3 344.4512 6.0E3 357.7532 5.5E3 404.7649 6.0E3 431.8032 7.4E3 458.4044 5.6E3 473.4157 6.0E3 483.2004 1.2E4 483.2727 3.0E5 483.3463 8.3E3 495.9658 6.9E3 509.9817 5.7E3 END IONS BEGIN IONS FEATURE_ID=106 PEPMASS=489.1300 SCANS=106 RTINSECONDS=44.381 CHARGE=1- MSLEVEL=2 MERGED_STATS=14 / 14 (0 removed due to low quality, 0 removed due to low cosine). 59.0133 5.5E5 61.9878 2.1E4 91.9747 1.4E4 289.0664 6.1E3 329.0771 1.3E4 349.0840 1.1E4 369.0901 1.2E4 429.1120 6.7E3 489.1318 1.0E5 496.4215 7.2E3 END IONS BEGIN IONS FEATURE_ID=1376 PEPMASS=492.3089 SCANS=1376 RTINSECONDS=388.31 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 24 (0 removed due to low quality, 0 removed due to low cosine). 54.7031 1.9E4 61.9877 2.6E4 78.9586 5.0E4 152.9961 1.3E4 154.0273 2.1E4 210.0536 4.5E4 228.0644 1.2E4 281.2248 8.6E3 281.2484 5.7E5 281.2802 1.3E4 492.2395 1.2E4 492.3093 3.8E5 492.3812 1.3E4 END IONS BEGIN IONS FEATURE_ID=1395 PEPMASS=509.2876 SCANS=1395 RTINSECONDS=412.354 CHARGE=1- MSLEVEL=2 MERGED_STATS=21 / 21 (0 removed due to low quality, 0 removed due to low cosine). 56.5897 2.6E4 78.9587 3.3E4 152.9960 1.2E5 171.0058 9.3E3 227.0323 1.8E4 281.2484 4.8E5 509.2107 1.3E4 509.2882 4.9E5 509.3660 1.4E4 END IONS BEGIN IONS FEATURE_ID=2629 PEPMASS=515.1672 SCANS=2629 RTINSECONDS=1020.129 CHARGE=2- MSLEVEL=2 MERGED_STATS=12 / 12 (0 removed due to low quality, 0 removed due to low cosine). 72.9927 1.5E5 80.0503 8.2E3 82.0297 8.2E3 83.0135 3.4E4 86.0244 3.0E4 87.0087 7.5E3 89.0246 7.1E3 91.9709 7.5E3 96.0089 1.3E4 98.0247 1.7E4 100.0404 9.6E4 101.0246 1.9E4 108.0455 1.1E4 112.0404 3.6E4 114.0194 5.8E4 115.0036 1.6E5 115.0111 1.2E4 119.0355 1.0E4 126.0560 4.4E4 128.0353 2.1E4 140.0352 2.7E4 142.0508 4.2E4 154.0510 1.0E5 197.0572 1.6E4 198.0407 1.6E4 202.0712 3.9E4 216.0513 1.9E4 220.0824 5.1E4 258.0609 9.5E3 269.0777 1.4E4 270.0622 1.1E4 273.5650 2.4E4 293.0991 9.2E3 315.0842 2.0E4 324.0897 4.5E4 332.0612 8.6E3 363.1045 7.9E4 363.6052 1.0E4 404.6225 1.1E5 405.1265 2.0E4 413.5742 1.3E4 413.6283 4.6E5 414.1303 9.3E4 415.1000 7.3E3 432.1272 8.7E3 433.1105 1.1E4 515.1678 2.3E5 515.6701 7.0E4 557.1769 1.2E4 593.1911 1.6E4 611.2033 3.2E4 653.2225 1.7E4 736.2559 2.6E4 828.2658 4.7E4 END IONS BEGIN IONS FEATURE_ID=54 PEPMASS=523.1319 SCANS=54 RTINSECONDS=43.184 CHARGE=1- MSLEVEL=2 MERGED_STATS=27 / 27 (0 removed due to low quality, 0 removed due to low cosine). 59.0132 3.0E5 61.9879 1.9E4 91.9722 2.4E4 363.0790 1.5E4 383.0876 1.9E4 523.1326 4.8E4 END IONS BEGIN IONS FEATURE_ID=115 PEPMASS=525.1110 SCANS=115 RTINSECONDS=44.579 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 52.2858 4.8E3 53.0070 4.1E3 58.0548 5.3E3 59.0106 4.2E3 59.0133 1.4E5 59.0159 8.4E3 61.9877 2.3E4 63.8534 4.5E3 63.9233 5.3E3 75.2581 5.5E3 80.6902 5.1E3 98.0677 6.2E3 158.5899 5.8E3 162.8233 5.6E3 167.4036 5.5E3 175.7245 5.2E3 192.6134 5.4E3 203.6467 7.1E3 210.9865 6.5E3 237.5340 6.4E3 245.0222 6.9E3 265.0292 2.4E4 265.5675 6.1E3 285.0353 2.4E4 297.2217 6.4E3 305.0418 1.8E4 315.9459 6.7E3 320.0410 6.2E3 325.0481 2.2E4 345.0536 3.1E4 365.0607 4.5E4 385.0649 2.1E4 390.6030 6.6E3 400.2655 7.2E3 405.0707 1.6E4 425.0769 1.4E4 445.0835 1.2E4 465.0864 1.4E4 525.1143 4.7E4 END IONS BEGIN IONS FEATURE_ID=62 PEPMASS=531.1406 SCANS=62 RTINSECONDS=43.275 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0013 1.0E4 59.0132 1.2E6 59.0256 9.5E3 61.9879 1.8E4 91.9713 2.2E4 311.0714 9.6E3 391.0930 2.1E4 411.0995 1.3E4 471.1211 1.3E4 531.1411 5.7E4 END IONS BEGIN IONS FEATURE_ID=2615 PEPMASS=536.1725 SCANS=2615 RTINSECONDS=1015.222 CHARGE=2- MSLEVEL=2 MERGED_STATS=21 / 23 (2 removed due to low quality, 0 removed due to low cosine). 83.0136 2.1E4 86.0246 2.7E4 87.0087 1.1E4 89.0241 2.1E4 91.9721 8.5E3 100.0403 1.2E5 101.0243 4.4E4 112.0403 2.8E4 114.0198 5.5E4 115.0037 1.8E5 119.0350 5.4E4 126.0560 3.3E4 128.0353 2.4E4 140.0356 1.9E4 142.0507 3.2E4 154.0510 9.2E4 197.0568 1.9E4 198.0410 1.0E4 202.0720 2.2E4 216.0509 1.7E4 258.0607 9.2E3 262.0930 6.6E4 273.5653 1.7E4 314.0517 1.0E4 315.0828 2.9E4 324.0879 6.1E4 384.1087 5.2E4 384.6098 9.5E3 425.6293 7.9E4 426.1273 1.7E4 432.1262 2.1E4 434.5722 1.4E4 434.6333 3.9E5 435.1359 8.6E4 536.1736 2.6E5 536.6755 8.3E4 548.1388 8.8E3 649.1779 1.2E4 653.2156 2.6E4 778.2606 1.5E4 870.2767 2.0E4 END IONS BEGIN IONS FEATURE_ID=1219 PEPMASS=543.1306 SCANS=1219 RTINSECONDS=305.693 CHARGE=1- MSLEVEL=2 MERGED_STATS=32 / 32 (0 removed due to low quality, 0 removed due to low cosine). 56.5638 2.0E4 67.7670 1.7E5 72.5465 2.7E4 84.3444 3.2E4 91.9726 7.8E4 95.0158 3.6E4 105.4028 4.5E4 105.4089 3.1E4 111.0114 4.7E4 138.9729 2.5E4 139.0194 4.4E6 181.0301 3.6E4 185.9836 1.8E4 270.9476 3.3E4 271.0015 3.9E4 271.0616 7.7E6 271.1758 4.1E4 271.1891 2.6E4 272.0640 4.0E4 431.3370 7.0E4 543.1323 5.4E4 END IONS BEGIN IONS FEATURE_ID=2246 PEPMASS=551.0316 SCANS=2246 RTINSECONDS=689.665 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 32 (8 removed due to low quality, 0 removed due to low cosine). 54.8373 1.0E5 59.0017 3.8E4 59.0132 4.2E6 59.0253 4.1E4 80.9249 4.5E4 91.9721 1.6E5 140.9740 7.3E4 140.9943 6.6E4 141.0168 1.2E7 141.0582 5.3E4 141.0654 6.3E4 222.9972 8.5E4 223.0198 2.1E6 223.0424 3.2E4 304.9865 8.3E4 305.0227 2.5E6 305.0587 8.6E4 386.9840 3.8E4 387.0261 2.3E6 469.0293 4.8E5 473.2614 8.8E4 473.3349 1.8E5 551.0319 7.1E4 END IONS BEGIN IONS FEATURE_ID=65 PEPMASS=565.1425 SCANS=65 RTINSECONDS=43.293 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 5 (0 removed due to low quality, 0 removed due to low cosine). 50.2925 4.6E3 52.3339 4.4E3 54.4849 4.6E3 56.2535 5.7E3 59.0132 1.7E5 60.8811 5.0E3 61.0775 5.2E3 61.3255 5.4E3 61.6364 6.2E3 61.9879 1.5E4 62.1463 6.2E3 63.1627 5.4E3 63.9430 7.0E3 67.6782 4.8E3 72.5840 5.7E3 76.0698 6.2E3 79.8430 4.9E3 82.6951 6.1E3 84.4757 5.9E3 85.9495 5.1E3 94.4029 6.5E3 95.5393 5.9E3 104.7256 5.8E3 104.7959 6.0E3 123.8229 6.0E3 125.1834 6.2E3 130.8177 6.0E3 137.6842 5.6E3 159.6455 6.7E3 168.3202 6.6E3 169.3355 7.5E3 177.1192 5.8E3 191.4820 6.2E3 225.4351 6.6E3 239.0008 6.5E3 243.0434 6.2E3 244.8472 6.1E3 261.0492 6.4E3 263.0503 8.5E3 265.0472 1.5E4 272.1191 5.8E3 284.5756 6.3E3 285.0529 3.1E4 302.8580 6.4E3 305.0590 3.4E4 310.9966 6.3E3 325.0652 3.0E4 334.4180 6.6E3 345.0719 2.5E4 365.0784 2.7E4 385.0827 2.7E4 405.0905 5.2E4 408.7784 6.9E3 425.0971 4.7E4 445.1038 2.6E4 457.9187 7.3E3 465.1075 2.6E4 485.1151 2.3E4 505.1216 5.4E4 511.1652 8.4E3 526.7017 6.8E3 565.1417 1.9E4 END IONS BEGIN IONS FEATURE_ID=39 PEPMASS=587.1446 SCANS=39 RTINSECONDS=42.892 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0016 8.7E3 59.0133 1.2E6 59.0262 1.1E4 61.9878 1.6E4 65.2411 1.9E4 91.9708 3.2E4 267.0429 1.9E4 287.0485 3.2E4 307.0555 3.1E4 327.0602 3.3E4 347.0678 3.9E4 367.0747 3.0E4 387.0794 3.2E4 407.0855 5.3E4 427.0923 8.3E4 447.0986 9.2E4 467.1059 2.3E4 547.1328 1.5E4 567.1382 2.6E4 587.1448 3.3E5 587.2396 1.5E4 END IONS BEGIN IONS FEATURE_ID=101 PEPMASS=589.1237 SCANS=101 RTINSECONDS=44.253 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 7 (0 removed due to low quality, 0 removed due to low cosine). 50.4007 5.2E3 50.7698 4.6E3 51.5194 4.8E3 53.5925 5.5E3 53.8505 5.1E3 53.8703 4.5E3 54.8120 5.1E3 55.1135 4.6E3 55.5003 5.1E3 55.8885 5.4E3 58.7887 6.2E3 58.8685 5.1E3 59.0133 2.0E5 60.9967 6.5E3 61.8365 4.9E3 61.9877 2.5E4 63.9094 5.3E3 65.4607 6.6E3 66.2587 5.6E3 66.8836 6.1E3 67.5311 6.3E3 69.6317 5.7E3 69.8243 5.5E3 70.0344 6.5E3 70.8347 5.6E3 71.4523 5.8E3 71.8373 6.0E3 72.6584 6.5E3 74.0377 5.4E3 76.0415 5.7E3 77.4532 6.7E3 79.8999 7.0E3 82.5772 6.9E3 86.3973 6.0E3 89.0885 6.7E3 89.9777 6.6E3 91.4491 6.2E3 93.3917 6.1E3 94.6975 5.7E3 101.4464 6.8E3 106.6499 5.8E3 109.8193 6.1E3 112.5786 6.3E3 113.6320 6.3E3 114.7244 6.3E3 117.5099 5.9E3 122.2399 7.5E3 122.5866 6.5E3 123.1134 7.2E3 124.1358 6.2E3 124.4908 6.2E3 125.5714 7.7E3 129.2547 7.7E3 133.1610 6.2E3 140.0434 6.5E3 146.3728 6.2E3 147.5228 5.9E3 153.9998 7.0E3 163.5565 6.6E3 163.9016 5.6E3 168.2922 6.7E3 180.5885 6.4E3 182.4176 6.8E3 191.8141 6.0E3 193.1044 6.8E3 201.9360 7.5E3 206.9699 6.7E3 208.9072 6.6E3 239.9259 6.4E3 247.1865 7.0E3 259.6514 7.2E3 261.0326 1.2E4 269.0214 1.8E4 289.0273 5.0E4 292.2871 6.5E3 309.0346 5.2E4 323.6400 7.4E3 329.0410 5.6E4 339.5225 6.5E3 349.0459 5.0E4 365.3216 6.7E3 369.0539 4.4E4 389.0582 6.4E4 409.0656 9.7E4 429.0714 7.4E4 449.0792 4.9E4 453.4640 6.9E3 469.0847 3.2E4 484.2994 6.7E3 489.0905 2.9E4 509.0961 3.6E4 529.1033 3.1E4 560.2302 7.7E3 589.1248 1.0E5 END IONS BEGIN IONS FEATURE_ID=42 PEPMASS=595.1532 SCANS=42 RTINSECONDS=42.984 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 56.4445 6.1E3 59.0133 2.5E5 61.9877 8.6E3 120.5462 6.6E3 144.0667 6.2E3 176.5443 6.8E3 186.7970 6.1E3 189.7567 5.7E3 455.1075 8.6E3 502.3312 8.6E3 535.1299 8.3E3 595.1541 2.6E4 END IONS BEGIN IONS FEATURE_ID=1327 PEPMASS=595.5049 SCANS=1327 RTINSECONDS=374.976 CHARGE=1- MSLEVEL=2 MERGED_STATS=11 / 11 (0 removed due to low quality, 0 removed due to low cosine). 61.9877 8.0E3 66.1699 1.9E4 83.0612 1.9E4 85.0774 7.6E3 91.9741 1.5E4 131.0826 2.2E5 227.2016 6.5E4 255.2324 4.6E4 295.2756 7.0E4 323.3066 1.2E5 339.2354 6.2E3 339.2647 2.0E5 339.3060 8.5E3 367.2959 3.4E5 367.3425 1.1E4 595.5052 4.0E5 595.6005 1.2E4 END IONS BEGIN IONS FEATURE_ID=2634 PEPMASS=596.1938 SCANS=2634 RTINSECONDS=1021.766 CHARGE=2- MSLEVEL=2 MERGED_STATS=11 / 12 (1 removed due to low quality, 0 removed due to low cosine). 83.0136 4.0E4 84.0453 1.6E4 86.0245 4.7E4 89.0242 2.9E4 91.9703 3.1E4 91.9760 1.7E4 94.0297 2.3E4 96.0089 1.6E4 98.0246 2.3E4 98.0613 1.1E4 99.0086 1.3E4 100.0403 1.3E5 101.0242 3.9E4 108.0454 3.7E4 110.0244 1.2E4 112.0406 1.3E5 113.0240 1.1E4 114.0195 1.3E5 115.0037 2.6E5 115.0119 1.3E4 119.0349 2.0E4 123.6652 1.1E4 126.0560 1.8E5 128.0352 4.0E4 134.1710 1.0E4 135.4703 1.9E4 136.0404 3.5E4 140.0353 4.0E4 142.0510 8.6E4 149.0500 2.1E4 154.0383 1.5E4 154.0510 4.1E5 154.0638 1.4E4 155.0554 1.3E4 164.0344 1.1E4 180.0303 1.7E4 197.0567 3.8E4 198.0407 5.2E4 202.0719 1.3E5 216.0513 2.5E4 220.0822 1.8E5 221.0863 1.1E4 275.0871 1.4E4 293.0975 3.9E4 354.5911 3.3E4 378.1047 1.0E4 396.1083 3.5E4 405.1161 2.9E4 444.1302 2.3E5 444.6331 4.6E4 476.1012 1.1E4 485.5777 1.3E4 485.6493 3.0E5 486.1498 6.0E4 494.1152 2.5E4 494.5796 1.7E4 494.6548 6.8E5 494.7297 1.7E4 495.1568 1.6E5 576.1677 3.8E4 577.1608 1.3E4 593.1949 8.7E4 594.1957 1.3E4 595.1618 4.1E4 596.1943 1.2E6 596.6016 1.4E4 596.6960 3.6E5 597.1959 1.5E4 755.2500 2.7E4 798.2369 2.7E4 815.2683 3.8E4 889.2612 2.6E4 898.3054 5.7E4 972.2960 1.7E4 990.3120 6.3E4 991.3258 1.7E4 END IONS BEGIN IONS FEATURE_ID=2584 PEPMASS=606.0737 SCANS=2584 RTINSECONDS=971.127 CHARGE=1- MSLEVEL=2 MERGED_STATS=22 / 23 (1 removed due to low quality, 0 removed due to low cosine). 67.3444 6.4E4 78.9587 4.8E5 78.9633 1.6E4 91.9698 1.6E4 96.9696 1.0E5 111.0201 8.0E4 158.9253 3.1E5 174.9798 2.5E4 176.9358 9.6E4 260.9576 1.5E4 272.9570 1.6E5 282.0383 1.5E5 300.0482 2.8E4 305.0180 2.6E4 323.0285 3.4E4 362.0049 5.6E4 384.9842 1.7E5 402.9949 5.8E4 605.9733 1.7E4 606.0744 1.1E6 606.1764 1.5E4 END IONS BEGIN IONS FEATURE_ID=1220 PEPMASS=606.1258 SCANS=1220 RTINSECONDS=305.729 CHARGE=1- MSLEVEL=2 MERGED_STATS=49 / 49 (0 removed due to low quality, 0 removed due to low cosine). 61.9752 1.6E4 61.9878 1.6E6 62.0007 1.2E4 91.9737 2.1E4 139.0195 1.5E4 271.0619 4.9E4 334.0570 3.6E5 END IONS BEGIN IONS FEATURE_ID=2621 PEPMASS=617.1990 SCANS=2621 RTINSECONDS=1017.74 CHARGE=2- MSLEVEL=2 MERGED_STATS=13 / 21 (8 removed due to low quality, 0 removed due to low cosine). 86.0245 5.4E4 87.0086 1.1E4 89.0244 2.6E4 94.0300 2.7E4 96.0091 1.0E4 98.0611 9.9E3 100.0404 2.8E5 101.0245 8.3E4 108.0458 3.2E4 110.0244 1.4E4 112.0404 1.5E5 113.0248 2.1E4 114.0196 2.0E5 115.0037 3.5E5 119.0350 1.3E5 126.0560 2.2E5 128.0356 5.0E4 133.0137 8.0E3 136.0403 3.1E4 140.0348 4.5E4 140.7549 2.9E4 142.0508 1.1E5 152.0361 1.1E4 154.0509 5.0E5 154.3014 3.1E4 154.3644 1.9E4 155.0549 1.5E4 180.0310 1.4E4 197.0565 7.5E4 198.0406 8.0E4 198.0578 1.1E4 202.0717 1.3E5 216.0509 2.7E4 220.0826 2.3E4 240.0511 1.3E4 262.0928 3.7E5 263.0967 2.9E4 335.1109 3.7E4 354.5914 2.6E4 378.1029 1.4E4 396.1108 3.5E4 405.1150 5.1E4 405.6187 1.1E4 414.1147 2.6E4 465.1353 2.8E5 465.6378 4.6E4 476.1022 1.5E4 494.1158 1.9E4 506.6545 3.0E5 507.1567 7.7E4 515.5796 1.6E4 515.6597 9.0E5 515.7397 1.6E4 516.1614 1.8E5 576.1678 5.6E4 577.1543 2.4E4 595.1597 4.1E4 615.2291 1.0E4 617.1996 1.6E6 617.7014 5.0E5 635.2051 9.5E4 636.1962 1.8E4 710.1906 1.7E4 719.2240 1.6E4 793.2209 1.2E4 797.2612 1.6E4 798.2439 2.5E4 811.2398 1.9E4 857.2782 4.5E4 913.2692 1.0E4 931.2762 2.1E4 940.3171 5.3E4 1032.3302 6.9E4 1033.3295 1.9E4 END IONS BEGIN IONS FEATURE_ID=1285 PEPMASS=621.5205 SCANS=1285 RTINSECONDS=366.062 CHARGE=1- MSLEVEL=2 MERGED_STATS=23 / 23 (0 removed due to low quality, 0 removed due to low cosine). 61.9877 9.7E3 69.0608 1.8E4 83.0612 1.9E4 131.0826 1.8E5 194.0490 1.6E4 253.2173 6.4E4 255.2330 3.5E4 295.2751 1.1E4 321.2916 4.4E4 323.3066 1.1E5 339.2655 2.8E4 349.3235 1.2E4 365.2807 1.8E5 367.2962 3.1E5 393.3114 3.9E4 621.5212 3.2E5 END IONS BEGIN IONS FEATURE_ID=1298 PEPMASS=623.5365 SCANS=1298 RTINSECONDS=369.094 CHARGE=1- MSLEVEL=2 MERGED_STATS=30 / 30 (0 removed due to low quality, 0 removed due to low cosine). 51.3721 2.3E4 54.2988 1.7E4 57.1568 4.3E4 58.4263 1.2E4 61.6222 1.5E4 62.0941 1.1E4 65.0850 1.5E4 69.2806 4.2E4 69.2848 2.4E5 69.5312 2.5E4 73.6941 3.1E4 75.2753 1.5E4 75.9166 1.1E4 83.0611 2.5E5 85.0769 6.3E4 86.0645 2.5E4 91.8261 4.7E4 91.9726 3.7E4 101.0617 2.7E4 109.2770 1.8E4 113.0721 3.6E4 117.5732 7.1E4 126.8465 1.7E4 126.8541 2.9E4 129.1039 2.3E4 131.0825 2.4E6 131.0901 2.8E4 139.0876 4.9E4 143.3275 1.5E4 155.8857 2.1E4 170.1831 1.6E4 173.0926 3.7E4 176.7814 2.8E4 194.0489 3.1E4 194.1165 1.4E4 237.2226 1.0E5 239.2371 5.4E4 241.7838 1.2E4 241.7965 4.4E4 251.3170 1.3E4 252.2327 1.1E5 255.2055 2.0E4 255.2327 1.1E6 255.2606 1.2E4 264.2337 2.9E4 283.1458 2.3E4 294.2802 2.2E4 306.2796 4.8E4 307.1458 3.1E4 321.2910 3.2E4 323.3066 2.2E6 323.3468 2.6E4 367.2962 6.3E6 367.3913 4.1E4 367.4849 1.4E4 368.3002 3.4E4 385.3069 8.0E4 388.5111 1.6E4 420.9182 2.9E4 447.0464 1.4E4 495.4145 2.0E4 519.8120 1.5E4 528.8720 3.4E4 623.5370 4.7E6 623.6459 2.3E4 624.5411 3.5E4 END IONS BEGIN IONS FEATURE_ID=2238 PEPMASS=633.0346 SCANS=2238 RTINSECONDS=689.598 CHARGE=1- MSLEVEL=2 MERGED_STATS=26 / 33 (7 removed due to low quality, 0 removed due to low cosine). 52.1163 7.8E4 54.8372 5.5E4 58.8242 5.6E4 59.0132 2.6E6 59.0242 2.6E4 66.6867 2.8E4 80.9242 5.1E4 91.9702 1.3E5 140.9717 5.0E4 140.9944 6.0E4 141.0168 8.6E6 141.0400 7.0E4 141.0612 4.9E4 141.0649 2.8E4 222.9975 5.2E4 223.0197 1.3E6 304.9866 5.8E4 305.0227 2.4E6 387.0258 1.4E6 469.0282 1.2E6 469.0957 4.7E4 473.2620 4.9E4 473.3343 1.0E5 551.0318 3.2E5 633.0362 4.1E4 END IONS BEGIN IONS FEATURE_ID=1412 PEPMASS=639.5311 SCANS=1412 RTINSECONDS=419.839 CHARGE=1- MSLEVEL=2 MERGED_STATS=26 / 26 (0 removed due to low quality, 0 removed due to low cosine). 59.0133 9.6E4 71.0619 5.5E4 83.0611 3.5E4 91.9708 1.8E4 113.0726 9.7E3 118.8680 2.4E4 131.0824 4.6E5 173.0927 1.6E4 208.0657 1.3E4 237.2223 2.0E4 252.2328 2.0E4 271.2280 1.1E5 323.3063 3.9E5 367.2480 1.0E4 367.2963 1.2E6 367.3438 1.3E4 385.3081 4.4E4 427.3200 2.1E4 621.5218 2.1E4 639.5312 9.8E5 END IONS BEGIN IONS FEATURE_ID=1247 PEPMASS=641.4700 SCANS=1247 RTINSECONDS=321.459 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 20 (1 removed due to low quality, 0 removed due to low cosine). 50.2760 1.5E4 54.7701 1.7E4 62.9634 1.2E4 71.2732 2.7E4 71.2776 1.3E5 78.9407 1.8E4 78.9492 1.5E4 78.9587 2.5E6 78.9764 2.1E4 87.9534 1.9E4 91.9728 3.4E4 95.9616 4.3E4 96.9633 1.4E4 96.9696 8.9E5 96.9754 1.4E4 123.5896 1.5E4 141.5768 2.1E4 160.3686 4.1E4 179.0112 1.3E4 187.3546 3.1E4 187.3739 4.0E4 216.4097 1.6E4 259.5816 1.7E4 641.4711 2.5E6 642.4728 3.0E4 END IONS BEGIN IONS FEATURE_ID=1263 PEPMASS=649.5531 SCANS=1263 RTINSECONDS=359.761 CHARGE=1- MSLEVEL=2 MERGED_STATS=46 / 46 (0 removed due to low quality, 0 removed due to low cosine). 50.9606 7.1E4 52.6894 3.1E4 57.4127 2.8E4 60.1896 6.6E4 62.4137 3.2E4 72.1711 7.0E4 72.1757 3.6E5 75.0995 4.2E4 75.4645 3.7E4 79.6722 4.0E4 83.0611 3.1E5 83.0752 1.7E4 85.0767 9.9E4 91.9702 7.5E4 92.5872 1.7E4 94.9949 3.0E4 98.3300 5.9E4 103.0098 3.7E4 113.0722 6.1E4 116.2704 1.6E4 119.6655 3.8E4 124.3971 1.3E5 129.1032 6.0E4 131.0826 3.4E6 131.0902 3.0E4 133.4108 2.9E4 139.0877 6.8E4 155.0826 3.5E4 155.1190 7.3E4 162.3893 4.5E4 167.1188 6.6E4 172.4221 4.8E4 173.0930 5.8E4 175.9383 3.4E4 236.9064 4.0E4 237.2223 3.4E4 238.9587 2.9E4 252.2320 3.9E4 255.2327 1.3E6 263.2377 1.1E5 263.4549 6.6E4 265.2529 6.8E4 278.2483 1.4E5 281.2481 2.8E5 284.4359 5.2E4 290.2489 2.7E4 323.3064 6.6E5 332.2958 5.0E4 347.3049 4.6E4 349.2769 4.9E4 349.3221 2.3E6 359.5314 5.5E4 367.2961 1.7E6 393.2078 4.2E4 393.3123 8.7E6 394.3147 6.8E4 411.3214 1.1E5 432.1172 3.5E4 446.1682 3.3E4 558.4172 4.2E4 579.1711 5.3E4 649.5527 7.2E6 649.7788 4.2E4 650.5553 9.0E4 END IONS BEGIN IONS FEATURE_ID=24 PEPMASS=651.1572 SCANS=24 RTINSECONDS=42.673 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 54.5692 9.3E3 59.0017 1.1E4 59.0133 1.3E6 59.0257 1.2E4 61.9879 1.3E4 72.3541 3.3E4 91.9724 3.7E4 120.7909 1.2E4 120.7974 1.0E4 291.0420 1.5E4 311.0469 4.5E4 331.0555 4.3E4 351.0616 5.9E4 371.0670 6.2E4 391.0749 6.0E4 411.0812 5.1E4 431.0855 5.6E4 451.0939 7.0E4 471.0989 9.7E4 491.1053 1.3E5 511.1100 9.0E4 531.1165 3.1E4 611.1493 2.3E4 631.1482 4.6E4 651.0430 1.2E4 651.1568 6.0E5 END IONS BEGIN IONS FEATURE_ID=92 PEPMASS=653.1363 SCANS=92 RTINSECONDS=43.962 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 54.3865 5.3E3 57.1755 5.1E3 59.0133 1.4E5 59.0159 9.6E3 61.9880 1.5E4 63.0470 6.3E3 72.5743 7.0E3 88.9734 6.1E3 91.9719 2.5E4 106.0342 6.2E3 132.3035 6.3E3 208.0798 7.0E3 285.0340 8.4E3 293.0219 8.5E3 313.0290 3.5E4 333.0335 4.5E4 353.0394 5.9E4 373.0464 4.6E4 393.0543 4.4E4 413.0609 4.9E4 433.0647 4.9E4 453.0720 7.8E4 473.0778 7.1E4 479.7520 6.9E3 493.0853 6.1E4 513.0223 7.1E3 513.0867 4.0E4 529.5173 9.0E3 533.0974 2.9E4 553.1035 2.0E4 573.1098 2.7E4 593.1153 3.4E4 653.1351 1.1E5 END IONS BEGIN IONS FEATURE_ID=1391 PEPMASS=665.5469 SCANS=1391 RTINSECONDS=410.064 CHARGE=1- MSLEVEL=2 MERGED_STATS=35 / 35 (0 removed due to low quality, 0 removed due to low cosine). 59.0133 1.2E5 73.9486 1.6E4 73.9530 5.8E4 83.0611 4.0E4 85.0769 1.4E4 131.0725 1.7E4 131.0826 5.0E5 131.0919 1.4E4 173.0928 1.8E4 271.2278 6.8E4 297.2437 4.5E4 323.3068 1.6E5 349.3224 1.9E5 367.2964 4.8E5 385.3082 1.7E4 393.3125 8.2E5 411.3227 2.6E4 453.3325 1.7E4 647.5368 2.4E4 665.5482 9.7E5 END IONS BEGIN IONS FEATURE_ID=1254 PEPMASS=675.5674 SCANS=1254 RTINSECONDS=353.294 CHARGE=1- MSLEVEL=2 MERGED_STATS=27 / 27 (0 removed due to low quality, 0 removed due to low cosine). 75.0665 3.2E4 83.0611 3.2E4 85.0770 1.2E4 131.0826 3.1E5 278.2481 1.6E4 281.2480 1.2E5 349.3224 2.2E5 393.2707 9.3E3 393.3122 7.7E5 411.3207 1.2E4 675.4482 1.7E4 675.5679 6.0E5 675.6882 1.5E4 END IONS BEGIN IONS FEATURE_ID=439 PEPMASS=686.4758 SCANS=439 RTINSECONDS=52.213 CHARGE=1- MSLEVEL=2 MERGED_STATS=3 / 3 (0 removed due to low quality, 0 removed due to low cosine). 53.8307 5.7E3 54.1773 6.3E3 55.0939 5.3E3 56.4901 6.4E3 59.2180 6.2E3 59.3318 6.3E3 61.9879 6.1E3 74.3639 7.3E3 74.4938 6.4E3 76.2787 2.5E4 78.2709 6.2E3 78.7262 6.9E3 78.9588 2.1E4 84.7645 7.7E3 86.8704 6.8E3 94.8407 6.5E3 95.4197 6.4E3 97.7089 8.0E3 100.8650 7.1E3 103.9368 7.5E3 112.8217 7.1E3 113.9290 7.0E3 116.6117 6.3E3 121.6757 8.0E3 126.0229 6.5E3 140.0120 2.9E4 149.4272 7.2E3 177.2290 7.9E3 178.8587 6.7E3 196.0378 1.3E4 210.6314 8.2E3 225.1862 8.4E3 253.1891 1.1E4 253.1947 7.9E3 253.2172 8.0E5 271.7258 8.8E3 428.2274 7.7E3 432.2549 8.8E3 450.2605 1.9E4 559.3802 9.7E3 686.4771 4.7E5 686.5989 9.8E3 END IONS BEGIN IONS FEATURE_ID=1186 PEPMASS=686.4761 SCANS=1186 RTINSECONDS=269.932 CHARGE=1- MSLEVEL=2 MERGED_STATS=14 / 22 (8 removed due to low quality, 0 removed due to low cosine). 61.9879 1.6E4 76.2784 1.9E4 78.9587 2.0E4 140.0119 1.9E4 196.0378 1.8E4 253.1967 1.1E4 253.2171 5.6E5 432.2498 1.0E4 450.2648 1.9E4 686.3870 9.6E3 686.4769 3.4E5 END IONS BEGIN IONS FEATURE_ID=1297 PEPMASS=686.5317 SCANS=1297 RTINSECONDS=368.995 CHARGE=1- MSLEVEL=2 MERGED_STATS=20 / 20 (0 removed due to low quality, 0 removed due to low cosine). 61.9741 1.3E4 61.9878 2.1E6 62.0011 1.7E4 69.2846 1.4E4 91.9725 3.1E4 131.0826 8.3E4 255.2339 2.6E4 323.3066 7.1E4 367.2966 1.7E5 623.5369 2.7E5 650.5611 4.0E4 686.5344 2.7E4 END IONS BEGIN IONS FEATURE_ID=444 PEPMASS=688.4916 SCANS=444 RTINSECONDS=52.425 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 24 (0 removed due to low quality, 0 removed due to low cosine). 50.2546 9.3E3 51.5256 1.4E4 51.7099 4.1E4 51.8955 2.2E4 53.2511 1.0E4 53.4448 1.6E4 63.3057 4.1E4 63.5571 2.5E4 76.4976 3.6E4 76.5026 1.8E5 78.9367 1.5E4 78.9586 1.8E5 79.2887 1.2E4 79.6409 1.3E4 91.9726 4.4E4 96.9695 1.5E4 97.6373 2.2E4 97.6438 1.9E4 98.1218 7.5E4 98.6070 1.8E4 122.0014 3.8E4 129.6574 1.1E4 130.3901 1.7E4 130.3954 3.9E4 131.1388 2.5E4 140.0118 2.3E5 152.9957 2.0E4 171.0002 1.7E4 171.0136 1.9E4 172.1235 2.6E4 172.1308 1.7E4 173.2471 1.2E4 173.2593 2.1E4 196.0379 1.3E5 227.2013 1.8E4 251.2294 2.5E4 253.0997 1.6E4 253.1140 2.2E4 253.2172 4.7E6 253.2713 2.9E4 253.3234 1.8E4 253.3317 1.6E4 254.2205 5.9E4 255.2328 1.6E6 255.2610 2.2E4 267.2321 1.6E4 281.2478 2.3E4 377.1899 1.3E4 380.8432 1.7E4 404.6653 1.8E4 408.7210 4.4E4 412.8585 2.8E4 432.2529 2.5E4 434.2681 4.8E4 450.2627 3.1E4 452.2781 1.8E5 679.5981 2.7E4 688.2451 2.1E4 688.4926 3.6E6 689.4968 4.2E4 697.5641 3.1E4 END IONS BEGIN IONS FEATURE_ID=1187 PEPMASS=688.4928 SCANS=1187 RTINSECONDS=271.488 CHARGE=1- MSLEVEL=2 MERGED_STATS=42 / 42 (0 removed due to low quality, 0 removed due to low cosine). 50.2547 1.6E4 51.5256 1.8E4 51.7103 6.9E4 51.8955 2.7E4 53.2510 1.4E4 53.4448 2.3E4 61.9877 2.9E4 63.3057 4.2E4 63.5571 2.8E4 76.1703 2.6E4 76.4977 6.4E4 76.5026 3.0E5 76.8358 2.4E4 78.9367 2.6E4 78.9587 3.2E5 79.6384 1.5E4 91.9725 4.3E4 96.9697 3.0E4 97.6373 3.6E4 97.6431 3.2E4 98.1219 7.5E4 98.6043 2.8E4 98.6103 3.1E4 122.0010 6.8E4 130.3954 6.9E4 131.1297 1.9E4 131.1388 3.8E4 140.0119 3.8E5 152.9957 3.6E4 171.0147 2.2E4 172.1239 3.1E4 172.1316 3.7E4 173.2459 1.2E4 173.2584 2.6E4 181.6504 2.1E4 181.6643 1.8E4 182.8734 2.2E4 182.8875 1.9E4 196.0374 2.2E5 214.0489 2.3E4 227.2012 5.9E4 251.2302 3.6E4 253.1134 3.3E4 253.1621 5.4E4 253.2173 8.0E6 253.2724 4.9E4 253.3209 3.1E4 254.2204 6.0E4 255.2328 2.9E6 281.2477 5.4E4 373.5537 2.0E4 380.8415 2.9E4 404.6152 2.4E4 404.6653 3.1E4 408.7168 6.9E4 412.8590 2.8E4 432.2520 5.1E4 434.2685 8.0E4 450.2634 4.6E4 452.2781 2.9E5 679.5980 5.4E4 688.4926 5.9E6 688.7375 4.5E4 689.4932 5.5E4 697.5598 5.4E4 END IONS BEGIN IONS FEATURE_ID=1191 PEPMASS=702.5073 SCANS=1191 RTINSECONDS=273.245 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 30 (6 removed due to low quality, 0 removed due to low cosine). 61.9876 9.9E3 78.0550 1.6E4 78.0600 6.4E4 78.9587 6.0E4 91.9713 3.9E4 99.3594 1.9E4 102.2364 4.0E4 140.0118 7.1E4 175.6274 2.3E4 196.0374 3.5E4 255.2328 5.1E5 267.2030 1.9E4 267.2327 1.5E6 452.2774 5.8E4 702.5086 1.2E6 END IONS BEGIN IONS FEATURE_ID=1145 PEPMASS=702.5073 SCANS=1145 RTINSECONDS=198.805 CHARGE=1- MSLEVEL=2 MERGED_STATS=42 / 42 (0 removed due to low quality, 0 removed due to low cosine). 61.9878 9.9E3 78.0557 1.1E4 78.0599 5.4E4 78.9587 5.4E4 154.0271 4.0E4 210.0539 2.3E4 253.2171 1.1E6 255.2328 4.4E5 267.2326 2.5E5 466.2954 4.0E4 702.5083 1.0E6 END IONS BEGIN IONS FEATURE_ID=399 PEPMASS=702.5075 SCANS=399 RTINSECONDS=50.954 CHARGE=1- MSLEVEL=2 MERGED_STATS=21 / 24 (3 removed due to low quality, 0 removed due to low cosine). 51.8122 9.8E3 52.0954 1.6E4 52.2828 5.6E4 52.4715 2.5E4 52.5603 1.6E4 61.9877 1.3E4 63.3057 3.9E4 63.5571 2.6E4 77.7174 1.7E4 77.8757 1.7E4 78.0549 4.5E4 78.0599 2.4E5 78.2206 1.4E4 78.5634 1.5E4 78.9586 2.8E5 91.9712 4.3E4 98.3791 2.0E4 98.3848 2.0E4 98.8688 8.0E4 99.3596 2.5E4 129.2651 4.8E4 129.9891 1.7E4 129.9991 3.5E4 136.0166 3.8E4 152.9958 2.5E4 154.0274 2.3E5 174.4696 1.7E4 174.4831 2.1E4 175.6269 3.3E4 175.6357 2.4E4 176.7977 2.2E4 177.3342 1.4E4 192.0429 2.1E4 210.0535 1.5E5 227.2019 2.0E4 228.0652 1.3E4 251.2284 2.4E4 253.1147 2.1E4 253.2172 5.8E6 253.2725 4.4E4 253.3207 2.6E4 254.2204 5.0E4 255.2328 2.1E6 255.2607 2.1E4 267.2330 5.5E4 281.2483 1.5E4 392.5068 2.1E4 394.5662 1.8E4 396.3814 6.0E4 398.4692 2.5E4 400.3304 2.4E4 446.2684 3.2E4 448.2843 3.9E4 464.2792 3.2E4 466.2939 2.1E5 693.3381 3.5E4 702.5083 4.7E6 703.5090 4.0E4 711.8535 3.4E4 END IONS BEGIN IONS FEATURE_ID=1244 PEPMASS=704.4868 SCANS=1244 RTINSECONDS=314.462 CHARGE=1- MSLEVEL=2 MERGED_STATS=9 / 11 (2 removed due to low quality, 0 removed due to low cosine). 50.3274 5.4E3 51.5810 5.8E3 51.5916 5.4E3 51.6532 5.3E3 51.7606 6.4E3 53.0185 5.5E3 53.0980 6.0E3 53.6157 5.6E3 53.9613 6.4E3 54.3689 6.2E3 54.4850 6.5E3 55.5777 6.3E3 57.1402 6.2E3 59.0132 2.1E4 59.4343 6.7E3 59.4394 6.7E3 60.0133 6.0E3 60.1561 6.6E3 60.3282 6.0E3 60.4298 7.4E3 60.5350 6.2E3 61.0613 6.6E3 61.9878 2.6E5 64.5815 6.1E3 66.2133 7.1E3 66.7409 7.2E3 67.3854 6.7E3 70.8962 6.1E3 71.4068 6.5E3 72.2258 7.6E3 76.8933 6.9E3 78.2757 9.7E3 78.2799 2.3E4 78.9589 6.3E4 79.0627 6.3E3 83.0098 8.5E3 90.1451 6.3E3 91.9699 2.3E4 91.9744 7.5E3 92.3997 6.6E3 94.3672 7.6E3 96.9696 2.3E4 98.8568 8.4E3 101.3644 7.7E3 103.8900 7.7E3 104.0428 6.4E3 104.0956 7.0E3 107.2539 7.6E3 107.5327 7.3E3 107.7805 6.6E3 108.6550 6.6E3 108.8766 6.9E3 112.7778 7.0E3 112.8305 6.3E3 120.5085 7.9E3 124.1488 7.4E3 124.1576 8.8E3 126.3573 7.7E3 130.0610 6.5E3 133.5679 7.1E3 140.0116 2.4E4 159.7209 8.1E3 164.8652 7.0E3 166.3830 7.6E3 174.0967 9.2E3 177.4285 7.9E3 179.4173 6.7E3 183.0320 7.2E3 187.8889 8.6E3 191.4598 7.7E3 192.7651 6.7E3 196.0374 9.1E3 196.6876 7.8E3 211.1073 7.0E3 211.1232 7.7E3 216.4279 7.1E3 223.2065 2.7E5 223.2814 7.9E3 226.1062 7.0E3 231.6381 6.5E3 251.2019 1.1E4 253.1909 5.0E3 253.2168 1.5E5 255.2328 6.4E4 263.8421 9.2E3 269.1388 7.4E3 269.1814 1.8E4 269.2120 8.5E5 269.2414 1.5E4 271.2287 3.7E4 279.4529 8.7E3 295.5378 7.4E3 303.2754 7.6E3 307.1449 8.4E3 315.5239 7.5E3 335.7860 8.1E3 336.4143 8.4E3 353.8872 1.1E4 354.3253 7.2E3 355.1417 7.9E3 359.7057 7.2E3 371.9681 7.4E3 382.6872 7.2E3 392.9211 8.5E3 403.9261 8.1E3 406.4227 6.7E3 408.4363 7.6E3 408.4921 8.6E3 415.2278 7.4E3 417.3049 7.7E3 441.9026 8.1E3 448.8931 7.7E3 482.6729 8.2E3 489.7555 7.8E3 497.7786 8.3E3 538.7482 8.4E3 544.7661 8.7E3 555.5921 8.3E3 573.6248 8.6E3 596.0538 9.8E3 612.0596 7.5E3 641.0358 8.1E3 641.4702 1.1E5 650.3527 7.1E3 661.5934 7.8E3 699.1790 8.1E3 704.4871 4.7E5 706.7623 8.8E3 725.8405 9.2E3 END IONS BEGIN IONS FEATURE_ID=1261 PEPMASS=712.5477 SCANS=1261 RTINSECONDS=359.431 CHARGE=1- MSLEVEL=2 MERGED_STATS=31 / 31 (0 removed due to low quality, 0 removed due to low cosine). 58.8008 2.3E4 58.8126 2.6E4 61.9744 2.5E4 61.9812 2.4E4 61.9878 3.2E6 62.0009 2.4E4 72.1757 3.1E4 83.0610 1.4E4 91.9737 1.9E4 129.7858 2.6E4 129.7957 1.9E4 131.0826 1.3E5 170.4660 1.5E4 170.4786 1.7E4 255.2322 5.1E4 323.3069 3.4E4 349.3224 1.0E5 367.2959 9.0E4 393.3122 3.1E5 393.3625 1.6E4 649.5526 5.4E5 649.6628 1.8E4 712.5492 5.5E4 END IONS BEGIN IONS FEATURE_ID=898 PEPMASS=714.5070 SCANS=898 RTINSECONDS=71.645 CHARGE=1- MSLEVEL=2 MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine). 61.9876 1.1E4 63.3056 8.0E3 75.0336 7.0E3 78.9587 4.7E4 79.3884 1.5E4 79.3933 4.3E4 93.1505 9.1E3 99.4977 9.8E3 100.8556 7.7E3 140.0122 3.9E4 196.0377 2.4E4 218.1074 7.1E3 253.1014 9.7E3 253.2172 9.9E5 277.8964 7.8E3 281.2483 3.7E5 374.0516 7.8E3 426.9689 1.8E4 478.2945 3.4E4 714.5085 8.5E5 END IONS BEGIN IONS FEATURE_ID=437 PEPMASS=714.5074 SCANS=437 RTINSECONDS=52.128 CHARGE=1- MSLEVEL=2 MERGED_STATS=21 / 24 (3 removed due to low quality, 0 removed due to low cosine). 50.3873 1.5E4 52.7677 4.8E4 54.1268 1.4E4 55.3203 2.0E4 63.3057 4.0E4 66.6720 2.6E4 77.3475 1.6E4 78.9587 2.2E5 79.3882 3.8E4 79.3933 2.2E5 80.9648 1.5E4 91.9716 4.0E4 93.4096 2.0E4 93.4149 1.9E4 96.9698 1.2E4 99.4974 7.5E4 106.1968 2.3E4 122.0011 3.7E4 128.3351 4.7E4 138.2157 3.0E4 140.0118 2.3E5 152.9964 1.4E4 164.2119 1.2E4 164.2244 1.9E4 178.6275 3.3E4 195.0291 2.1E4 196.0375 1.6E5 229.1800 2.1E4 253.1110 1.6E4 253.2172 5.4E6 253.3271 1.8E4 254.2202 2.9E4 267.2326 6.1E4 281.2483 2.0E6 386.5256 4.8E4 426.9671 2.0E4 432.2539 3.0E4 440.4179 2.1E4 450.2632 2.7E4 460.2831 3.6E4 478.2935 1.9E5 605.9317 3.4E4 714.5085 4.3E6 715.5082 5.2E4 END IONS BEGIN IONS FEATURE_ID=1174 PEPMASS=714.5078 SCANS=1174 RTINSECONDS=265.738 CHARGE=1- MSLEVEL=2 MERGED_STATS=32 / 34 (2 removed due to low quality, 0 removed due to low cosine). 52.7674 1.5E4 61.9879 1.4E4 63.3058 3.9E4 66.6720 2.4E4 77.3474 1.6E4 78.9588 1.5E5 79.3882 2.8E4 79.3934 1.2E5 91.9728 4.3E4 99.4974 7.1E4 106.1972 2.1E4 122.0014 2.4E4 128.3300 1.9E4 140.0117 1.5E5 178.6268 3.1E4 196.0377 1.0E5 253.2172 3.2E6 267.2328 2.8E4 281.2484 1.1E6 432.2515 2.0E4 450.2614 1.6E4 460.2839 2.3E4 478.2942 1.2E5 714.5083 2.5E6 715.5138 3.3E4 END IONS BEGIN IONS FEATURE_ID=2245 PEPMASS=715.0376 SCANS=2245 RTINSECONDS=689.652 CHARGE=1- MSLEVEL=2 MERGED_STATS=38 / 46 (8 removed due to low quality, 0 removed due to low cosine). 52.1161 3.7E4 54.8374 5.7E4 58.8243 3.2E4 59.0132 1.7E6 61.2282 4.6E4 62.1869 2.9E4 66.6863 2.5E4 91.9722 9.2E4 140.9726 3.8E4 140.9944 5.3E4 141.0170 6.9E6 141.0399 4.7E4 141.0601 4.3E4 222.9976 4.5E4 223.0198 1.1E6 274.7241 2.6E4 304.9851 3.5E4 305.0228 1.8E6 305.0586 2.9E4 386.9855 2.5E4 387.0256 1.6E6 469.0282 7.0E5 469.0966 2.6E4 473.3342 6.2E4 550.9446 3.0E4 551.0329 8.1E5 577.5771 3.1E4 633.0350 2.6E5 691.2267 2.5E4 715.0390 3.7E4 END IONS BEGIN IONS FEATURE_ID=13 PEPMASS=715.1695 SCANS=13 RTINSECONDS=42.472 CHARGE=1- MSLEVEL=2 MERGED_STATS=28 / 28 (0 removed due to low quality, 0 removed due to low cosine). 59.0009 9.5E3 59.0133 1.1E6 59.0254 9.9E3 59.4589 9.1E3 61.6820 1.2E4 61.9879 2.0E4 79.4670 4.0E4 91.9732 4.3E4 315.0425 1.1E4 335.0491 4.1E4 355.0537 5.7E4 375.0611 6.2E4 395.0679 5.9E4 415.0719 6.9E4 435.0797 6.7E4 455.0864 6.7E4 475.0929 6.4E4 495.1006 8.2E4 515.1035 9.0E4 535.1103 1.3E5 555.1174 1.5E5 575.1243 7.4E4 595.1295 3.1E4 675.1595 2.3E4 695.1591 5.4E4 715.0427 1.8E4 715.1703 7.5E5 715.2983 1.7E4 END IONS BEGIN IONS FEATURE_ID=1180 PEPMASS=716.5225 SCANS=1180 RTINSECONDS=268.278 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 7 (0 removed due to low quality, 0 removed due to low cosine). 51.4779 5.7E3 51.5413 5.5E3 51.9841 5.7E3 52.1960 6.0E3 52.3172 5.5E3 53.1370 5.5E3 53.2017 7.0E3 55.4240 5.7E3 55.5782 6.7E3 57.7770 6.7E3 60.8757 6.4E3 63.4769 7.4E3 63.8702 7.0E3 66.1213 5.6E3 68.3807 6.9E3 69.7825 7.0E3 74.0437 6.2E3 77.3511 6.7E3 77.6020 6.3E3 78.8272 8.1E3 78.9264 7.0E3 78.9589 2.5E4 79.6130 9.1E3 79.6175 2.6E4 79.9853 6.9E3 80.9297 6.5E3 87.0908 8.4E3 90.1427 7.0E3 91.7805 7.2E3 91.9711 3.7E4 104.1246 7.3E3 104.2275 6.7E3 104.5747 7.4E3 105.1972 6.4E3 107.1499 6.5E3 110.4516 6.8E3 111.9420 7.5E3 120.5072 7.7E3 134.5364 7.7E3 137.5905 8.2E3 137.9069 8.2E3 140.0119 2.6E4 142.3942 7.3E3 147.1559 7.8E3 159.6812 6.7E3 165.6257 8.2E3 165.7220 8.1E3 178.6499 6.7E3 178.7473 7.9E3 196.0372 1.8E4 209.7942 7.9E3 215.8366 8.7E3 221.9439 8.4E3 234.1467 7.3E3 240.6922 8.3E3 253.2169 2.8E4 254.2204 2.1E4 255.2328 3.2E5 259.1739 8.0E3 273.5561 8.0E3 281.2239 5.9E3 281.2483 4.5E5 281.2798 1.8E4 282.2524 1.1E4 309.7780 9.0E3 314.9045 8.6E3 319.8146 8.3E3 324.0163 7.7E3 359.7700 8.0E3 375.0819 8.1E3 385.8213 7.8E3 387.1857 7.7E3 413.1101 7.1E3 441.9910 8.2E3 446.3862 8.1E3 452.2766 1.6E4 466.7265 8.8E3 487.6778 8.6E3 493.2321 9.4E3 495.5130 9.8E3 508.0852 9.1E3 523.4192 1.0E4 606.1830 8.5E3 608.9964 8.7E3 622.1732 7.5E3 713.0364 8.8E3 716.3967 1.7E4 716.5236 5.1E5 717.6523 8.4E3 748.6712 1.1E4 END IONS BEGIN IONS FEATURE_ID=84 PEPMASS=717.1485 SCANS=84 RTINSECONDS=43.708 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 59.0133 1.0E5 60.7794 6.6E3 61.9879 1.6E4 63.9966 6.0E3 86.4538 7.0E3 91.6331 7.1E3 91.9716 1.1E4 124.8236 7.1E3 126.7736 7.8E3 132.8310 9.2E3 161.3101 7.5E3 166.3899 8.1E3 197.6461 6.4E3 212.1648 7.5E3 218.3608 7.2E3 243.7477 8.6E3 281.3192 8.3E3 309.0349 9.1E3 323.3102 7.6E3 324.0556 7.1E3 329.0381 9.2E3 335.3138 7.1E3 337.0289 2.6E4 357.0342 4.9E4 377.0415 5.6E4 386.7795 8.0E3 397.0463 5.4E4 403.5932 7.6E3 417.0550 5.2E4 435.5603 8.3E3 437.0602 4.1E4 457.0645 2.9E4 477.0699 4.6E4 497.0792 5.9E4 517.0845 7.2E4 537.0914 5.3E4 557.0940 4.8E4 577.1033 2.7E4 597.1107 1.8E4 617.1166 1.5E4 622.0258 7.9E3 637.1191 2.6E4 657.1259 2.1E4 689.0337 8.3E3 717.1493 1.0E5 722.3817 8.6E3 END IONS BEGIN IONS FEATURE_ID=1171 PEPMASS=719.4877 SCANS=1171 RTINSECONDS=262.439 CHARGE=1- MSLEVEL=2 MERGED_STATS=33 / 33 (0 removed due to low quality, 0 removed due to low cosine). 51.5510 2.7E4 52.7768 1.3E4 52.9671 1.5E5 53.1590 4.8E4 63.0560 2.3E4 63.3042 6.1E4 63.5556 3.7E4 76.9938 2.5E4 77.3310 2.2E4 78.9587 5.7E5 79.5920 1.7E4 79.9413 1.2E5 79.9466 6.1E5 80.3030 2.0E4 91.9713 8.9E4 96.9696 7.1E4 99.7552 7.8E4 100.2526 2.4E4 127.2368 2.6E4 127.9488 3.8E4 127.9589 9.9E4 128.6723 3.0E4 128.6809 5.1E4 133.5604 3.2E4 134.9849 1.8E4 135.1084 3.3E4 152.9830 2.6E4 152.9958 9.7E5 153.0085 2.5E4 170.0473 4.5E4 170.0593 3.3E4 171.0061 2.8E5 171.1548 3.5E4 171.1689 3.0E4 178.6720 3.2E4 178.6868 4.9E4 179.8721 5.4E4 181.0716 2.5E4 181.0859 4.7E4 209.0215 3.8E4 227.0321 1.0E5 227.2015 3.3E4 238.7572 2.1E4 251.2272 2.3E4 253.1017 3.4E4 253.1128 2.8E4 253.1632 4.6E4 253.2171 9.1E6 253.2715 5.4E4 253.3214 4.0E4 253.3371 2.6E4 254.2193 6.3E4 255.2328 3.3E6 281.2495 4.4E4 378.9390 2.9E4 382.6145 1.1E5 386.3589 5.2E4 389.2106 2.2E4 391.2259 2.1E5 416.5007 1.0E5 420.7314 4.7E4 463.2460 8.7E4 465.2606 1.7E5 481.2513 2.3E4 483.2736 1.6E5 644.0614 4.0E4 652.2689 3.3E4 709.9818 7.1E4 719.2255 8.7E4 719.4872 1.3E7 719.7518 8.0E4 719.9847 4.8E4 720.4936 1.4E5 729.1734 6.4E4 END IONS BEGIN IONS FEATURE_ID=1140 PEPMASS=728.5229 SCANS=1140 RTINSECONDS=193.634 CHARGE=1- MSLEVEL=2 MERGED_STATS=31 / 31 (0 removed due to low quality, 0 removed due to low cosine). 61.9877 1.2E4 78.9586 5.2E4 80.9461 1.3E4 80.9508 4.3E4 154.0275 3.5E4 210.0534 2.0E4 253.1885 1.5E4 253.2171 8.7E5 267.2327 1.3E5 281.2484 3.1E5 492.3116 2.1E4 728.5240 8.1E5 728.6552 1.8E4 END IONS BEGIN IONS FEATURE_ID=391 PEPMASS=728.5229 SCANS=391 RTINSECONDS=50.556 CHARGE=1- MSLEVEL=2 MERGED_STATS=19 / 19 (0 removed due to low quality, 0 removed due to low cosine). 50.9087 1.4E4 53.3263 1.5E4 63.3058 3.9E4 66.6720 2.5E4 78.9587 1.9E5 80.8513 1.0E4 80.9454 2.9E4 80.9508 1.3E5 100.2190 7.8E4 106.9927 2.3E4 127.2851 1.6E4 136.0170 2.3E4 137.0471 1.2E4 140.0119 1.7E4 154.0273 1.3E5 167.3113 1.8E4 182.1306 3.4E4 192.0440 1.3E4 199.0294 1.9E4 210.0537 8.0E4 253.1023 1.1E4 253.2172 3.3E6 254.2205 1.9E4 267.2327 3.3E5 281.2151 1.0E4 281.2484 1.2E6 281.2798 1.9E4 375.7596 2.9E4 427.3463 2.5E4 446.2679 2.5E4 464.2799 1.5E4 474.3007 3.0E4 492.3099 1.1E5 728.3875 1.5E4 728.5239 2.6E6 729.5298 3.6E4 END IONS BEGIN IONS FEATURE_ID=1176 PEPMASS=728.5230 SCANS=1176 RTINSECONDS=266.449 CHARGE=1- MSLEVEL=2 MERGED_STATS=17 / 17 (0 removed due to low quality, 0 removed due to low cosine). 78.9588 2.2E4 80.9465 1.2E4 80.9508 2.1E4 91.9748 2.7E4 140.0121 2.5E4 196.0379 1.4E4 253.2169 1.5E4 267.2049 1.4E4 267.2327 4.6E5 267.2625 1.4E4 281.2479 1.7E5 478.2939 2.1E4 728.5239 3.7E5 728.6566 1.3E4 END IONS BEGIN IONS FEATURE_ID=1804 PEPMASS=732.4812 SCANS=1804 RTINSECONDS=486.313 CHARGE=1- MSLEVEL=2 MERGED_STATS=6 / 6 (0 removed due to low quality, 0 removed due to low cosine). 51.1866 5.5E3 52.3553 6.5E3 53.4841 6.3E3 53.8960 6.4E3 54.6964 6.2E3 54.9667 6.3E3 55.2495 6.2E3 57.6981 6.1E3 57.9347 6.5E3 58.8765 6.7E3 60.8199 7.7E3 63.2084 6.9E3 63.3903 6.9E3 64.0642 7.6E3 64.2001 6.7E3 69.3689 7.0E3 70.1589 8.3E3 71.4649 6.6E3 71.5911 6.4E3 71.7196 2.2E4 74.1430 8.3E3 76.2744 7.4E3 78.2758 7.5E3 78.9541 7.7E3 78.9587 2.1E5 79.8654 6.5E3 81.3858 1.3E4 81.3906 3.6E4 83.5582 7.1E3 85.6927 6.6E3 91.7019 8.1E3 91.9722 1.5E4 96.9696 2.9E4 101.0518 7.4E3 101.0790 8.7E3 102.3884 6.7E3 105.2482 7.2E3 107.2586 8.0E3 108.5591 8.7E3 112.5826 7.0E3 115.7005 7.4E3 117.7994 8.0E3 117.8099 7.9E3 121.1436 6.1E3 122.9960 8.2E3 127.4317 8.2E3 128.8440 7.0E3 136.2852 6.8E3 136.5517 8.2E3 142.2424 7.2E3 146.8069 7.3E3 152.9833 1.3E4 152.9958 3.0E5 154.1739 7.5E3 159.0064 8.7E3 159.4030 7.3E3 164.0327 8.4E3 165.2636 7.7E3 171.0068 9.3E3 184.2972 7.7E3 205.1398 8.5E3 211.2570 9.4E3 253.2170 2.4E5 254.2194 1.1E4 255.2054 1.5E4 255.2329 6.8E5 255.4900 9.0E3 289.2833 8.2E3 291.8637 9.3E3 293.2806 8.3E3 302.2012 8.1E3 302.7942 7.8E3 336.0513 9.5E3 362.1198 8.4E3 376.7829 8.0E3 389.2109 4.3E4 391.2259 2.0E5 409.2353 5.6E4 411.1206 8.3E3 419.3330 7.8E3 496.3307 1.1E4 516.1198 7.9E3 529.8197 8.3E3 550.9161 1.2E4 600.6396 9.6E3 645.3408 1.5E4 645.4498 4.0E5 645.5327 4.8E3 652.0468 9.0E3 708.4714 9.9E3 716.8973 8.3E3 732.3768 6.1E3 732.4818 6.9E5 END IONS BEGIN IONS FEATURE_ID=1577 PEPMASS=742.3147 SCANS=1577 RTINSECONDS=432.979 CHARGE=1- MSLEVEL=2 MERGED_STATS=7 / 7 (0 removed due to low quality, 0 removed due to low cosine). 52.0173 3.4E4 54.2322 6.9E3 55.0567 7.8E3 55.2720 7.2E3 55.6754 7.0E3 56.7816 7.0E3 57.2141 5.8E3 57.7963 7.4E3 59.1719 8.6E3 59.5003 7.4E3 59.9663 6.0E3 61.0599 6.7E3 62.3432 7.9E3 63.5065 6.6E3 63.6206 6.5E3 63.7326 8.0E3 64.2530 7.7E3 64.4513 8.2E3 64.8386 7.7E3 66.3623 7.2E3 69.0034 6.8E3 69.0205 7.2E3 69.1877 7.5E3 71.4697 1.3E4 72.9992 6.9E3 77.4361 6.5E3 78.5517 7.5E3 79.2439 6.6E3 79.3916 7.3E3 79.5806 8.5E3 79.9570 5.3E4 80.9647 9.2E3 81.4203 7.0E3 83.4350 7.5E3 85.9377 7.4E3 88.0543 8.4E3 88.3840 6.1E3 89.6600 7.3E3 89.9119 6.7E3 91.5978 6.9E3 91.9722 1.0E4 93.9719 8.2E3 95.3416 9.2E3 98.0782 8.4E3 106.8874 7.7E3 114.2987 7.8E3 115.5464 7.6E3 120.0703 7.2E3 124.6486 8.3E3 125.9905 6.9E3 134.9647 9.7E3 135.4220 8.2E3 142.6750 7.0E3 159.9168 8.6E3 173.7521 7.4E3 182.9379 7.6E3 188.3364 8.1E3 207.9845 1.1E4 208.0648 2.1E6 208.1056 1.1E4 215.7524 8.9E3 235.3700 7.9E3 243.5482 7.3E3 251.3670 7.5E3 264.5194 9.3E3 265.5431 1.0E4 300.5794 8.4E3 312.6601 8.8E3 339.7697 8.8E3 341.2751 8.6E3 344.6292 8.6E3 354.5784 7.4E3 358.6596 7.6E3 402.2128 8.1E3 417.1372 2.8E5 417.1931 1.8E4 470.4187 9.4E3 485.1595 8.3E3 496.3490 9.6E3 571.7362 8.3E3 635.8248 9.6E3 640.4826 9.0E3 649.3210 9.4E3 END IONS BEGIN IONS FEATURE_ID=1416 PEPMASS=742.3147 SCANS=1416 RTINSECONDS=421.573 CHARGE=1- MSLEVEL=2 MERGED_STATS=8 / 8 (0 removed due to low quality, 0 removed due to low cosine). 51.6848 5.7E3 52.0149 1.1E4 52.0175 6.7E4 53.8784 5.8E3 54.0366 6.2E3 55.6037 8.3E3 56.7468 7.7E3 57.0629 6.8E3 58.7378 7.1E3 60.0640 6.2E3 60.4984 6.7E3 60.6846 6.8E3 61.0606 6.8E3 63.4994 8.1E3 63.5243 7.2E3 63.5649 7.8E3 67.2975 6.8E3 67.5936 7.3E3 71.4695 1.8E4 71.5411 1.0E4 72.0328 7.1E3 73.5724 6.5E3 79.9522 1.4E4 79.9572 7.6E4 92.0094 7.6E3 94.8551 7.0E3 98.7017 9.1E3 98.9751 7.9E3 99.7978 7.5E3 99.8065 7.5E3 100.5769 8.2E3 103.7380 7.2E3 105.1073 7.8E3 115.3836 6.7E3 118.9401 8.3E3 123.5684 8.1E3 124.3059 9.7E3 128.8659 8.4E3 129.5749 9.2E3 129.7763 7.7E3 140.1428 7.5E3 141.1777 8.9E3 141.5614 7.5E3 153.3653 7.8E3 155.0287 7.7E3 158.8986 7.4E3 170.6982 8.1E3 178.9492 9.1E3 183.7502 7.6E3 185.0199 7.5E3 191.9348 7.2E3 208.0648 2.6E6 208.1055 1.6E4 209.0684 1.1E4 249.7529 8.3E3 264.3234 7.5E3 266.4768 7.8E3 273.1907 7.7E3 276.4837 8.8E3 285.8741 8.2E3 293.4868 7.8E3 296.7273 8.4E3 322.2865 9.3E3 327.9250 7.7E3 354.0101 1.0E4 378.3144 7.6E3 397.6343 8.8E3 417.1370 3.4E5 427.2194 1.0E4 429.0283 9.1E3 435.3937 8.4E3 443.2688 1.0E4 448.5702 7.9E3 466.1728 9.1E3 473.4085 8.6E3 496.2705 8.9E3 497.4791 8.6E3 499.3594 8.1E3 501.5284 8.4E3 513.1805 1.2E4 518.8359 8.2E3 528.7268 8.1E3 530.9620 8.9E3 554.5367 9.1E3 600.5419 8.9E3 620.3839 9.7E3 636.6232 9.8E3 684.6115 9.2E3 733.9546 9.7E3 751.4960 8.5E3 END IONS BEGIN IONS FEATURE_ID=1141 PEPMASS=742.5385 SCANS=1141 RTINSECONDS=194.227 CHARGE=1- MSLEVEL=2 MERGED_STATS=6 / 6 (0 removed due to low quality, 0 removed due to low cosine). 54.0085 5.3E3 54.4424 7.1E3 54.6052 5.5E3 54.9944 6.4E3 55.3159 6.3E3 57.5862 6.7E3 59.0310 6.4E3 59.8284 6.9E3 62.1639 5.9E3 64.9882 6.6E3 66.4288 6.8E3 69.6227 7.2E3 71.4416 6.3E3 74.8032 7.1E3 76.1040 8.1E3 76.6155 6.6E3 78.9589 2.3E4 79.4864 7.9E3 80.1935 7.2E3 82.5037 6.6E3 82.5082 2.1E4 88.5925 6.6E3 89.9601 8.1E3 92.1508 7.2E3 94.0112 7.3E3 99.5661 8.6E3 105.4512 7.9E3 110.3334 6.5E3 112.8016 8.5E3 114.2740 9.1E3 114.7704 7.1E3 117.1390 6.7E3 120.5968 6.7E3 122.0318 7.9E3 124.4305 7.8E3 128.8613 7.0E3 132.5578 8.6E3 134.9228 7.7E3 136.1901 8.6E3 137.1894 7.5E3 137.2015 9.0E3 139.8501 8.7E3 146.4485 7.9E3 149.3413 7.8E3 154.0282 2.5E4 159.9103 8.1E3 164.8716 7.0E3 165.8992 8.0E3 173.6460 7.9E3 174.0608 7.4E3 175.7795 7.9E3 181.6656 7.7E3 188.8786 7.4E3 194.9256 9.1E3 195.1584 7.2E3 232.3324 9.6E3 235.3701 7.1E3 241.3573 6.8E3 253.2166 8.4E3 253.8982 8.8E3 267.2033 7.1E3 267.2328 4.6E5 267.2616 1.4E4 281.2483 2.3E5 287.3421 8.5E3 292.6902 9.9E3 295.2677 9.0E3 338.6330 9.5E3 355.4979 8.6E3 398.9590 8.0E3 401.0004 9.2E3 429.7357 9.2E3 477.6067 8.2E3 478.6571 8.5E3 492.3105 1.5E4 496.3357 9.3E3 496.5367 1.1E4 509.8548 8.0E3 554.6112 8.0E3 633.2233 8.8E3 674.1580 9.8E3 705.0701 8.9E3 729.9543 9.4E3 742.4021 1.7E4 742.5396 4.1E5 746.6379 8.5E3 750.4087 9.3E3 END IONS BEGIN IONS FEATURE_ID=422 PEPMASS=742.5385 SCANS=422 RTINSECONDS=51.259 CHARGE=1- MSLEVEL=2 MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine). 60.7662 7.0E3 63.8410 6.3E3 64.3775 6.2E3 78.9587 4.5E4 82.5082 3.5E4 84.6668 8.2E3 91.7256 6.5E3 101.7556 7.3E3 104.4017 9.1E3 113.0376 7.2E3 138.0311 7.2E3 146.8192 7.8E3 147.5584 7.9E3 154.0272 3.2E4 168.5911 7.8E3 170.8316 8.0E3 177.9788 8.0E3 185.6348 8.2E3 200.5953 8.8E3 210.0537 2.3E4 253.2172 1.1E4 267.2327 8.6E5 267.2620 9.6E3 270.2032 8.7E3 281.2483 4.5E5 298.9323 8.2E3 317.2866 7.6E3 450.5139 8.4E3 478.2962 1.0E4 492.3115 2.3E4 625.9887 1.0E4 742.5399 8.1E5 END IONS BEGIN IONS FEATURE_ID=1169 PEPMASS=742.5388 SCANS=1169 RTINSECONDS=262.34 CHARGE=1- MSLEVEL=2 MERGED_STATS=15 / 23 (8 removed due to low quality, 0 removed due to low cosine). 78.9588 2.0E4 82.5034 1.0E4 82.5079 1.8E4 91.9722 9.9E3 140.0120 2.4E4 196.0375 1.7E4 281.2236 7.6E3 281.2483 5.9E5 478.2937 2.7E4 742.5392 3.7E5 END IONS BEGIN IONS FEATURE_ID=1165 PEPMASS=745.5027 SCANS=1165 RTINSECONDS=257.272 CHARGE=1- MSLEVEL=2 MERGED_STATS=32 / 32 (0 removed due to low quality, 0 removed due to low cosine). 52.2968 1.3E4 53.9937 6.3E4 56.6368 2.2E4 63.3041 2.8E4 66.6703 1.7E4 78.1933 1.4E4 78.9587 2.7E5 79.6266 1.3E4 82.8318 5.7E4 82.8375 2.6E5 87.9015 1.4E4 91.9725 4.9E4 94.8502 1.2E4 96.9695 4.5E4 101.0760 8.4E4 107.9383 2.5E4 126.0799 3.8E4 135.6965 2.6E4 152.9958 4.6E5 154.5392 1.6E4 161.6411 1.8E4 171.0062 1.4E5 171.0311 1.7E4 171.0465 2.5E4 175.7061 1.6E4 186.3758 6.2E4 203.8653 1.6E4 203.8826 2.5E4 209.0224 1.7E4 227.0326 4.9E4 229.1793 1.6E4 253.1120 1.6E4 253.2173 4.1E6 253.3204 1.5E4 254.2223 2.6E4 281.2484 1.7E6 363.7000 5.1E4 412.7406 3.3E4 417.2402 9.7E4 452.1011 4.2E4 463.2475 3.2E4 491.2773 6.2E4 509.2883 6.7E4 630.0726 2.7E4 745.2267 3.6E4 745.5035 5.5E6 746.5024 1.1E5 END IONS BEGIN IONS FEATURE_ID=1167 PEPMASS=747.5170 SCANS=1167 RTINSECONDS=259.354 CHARGE=1- MSLEVEL=2 MERGED_STATS=13 / 13 (0 removed due to low quality, 0 removed due to low cosine). 78.9587 4.6E4 83.0561 1.4E4 83.0614 5.1E4 91.9733 4.0E4 91.9755 1.8E4 152.9960 8.2E4 171.0065 2.8E4 253.2172 3.2E4 254.2208 2.0E4 255.2331 3.6E5 281.2483 5.4E5 391.2263 1.5E4 483.2739 1.2E4 747.3785 1.9E4 747.5181 9.9E5 747.6592 1.6E4 748.5179 1.4E4 END IONS BEGIN IONS FEATURE_ID=2225 PEPMASS=756.0386 SCANS=2225 RTINSECONDS=689.544 CHARGE=2- MSLEVEL=2 MERGED_STATS=9 / 9 (0 removed due to low quality, 0 removed due to low cosine). 104.9815 6.7E3 109.2285 7.0E3 109.8504 7.8E3 110.7349 7.6E3 112.9564 7.6E3 116.6145 8.0E3 124.2539 7.5E3 127.0911 9.6E3 127.7673 6.6E3 132.6099 7.4E3 134.2408 8.5E3 135.4340 7.1E3 135.6720 7.7E3 136.4322 7.5E3 137.3632 7.5E3 138.4983 7.2E3 140.0925 7.0E3 141.0058 1.9E4 141.0168 4.8E5 142.0206 1.5E4 143.9002 8.3E3 144.2075 8.4E3 148.0819 8.5E3 159.7150 7.0E3 160.1793 7.4E3 160.2292 7.3E3 165.9139 7.3E3 167.2162 9.1E3 173.5698 7.9E3 189.5264 8.3E3 190.0224 8.1E3 200.4021 7.4E3 200.8086 7.3E3 202.5638 7.2E3 209.4081 9.1E3 216.2765 7.8E3 221.8429 9.7E3 223.0194 9.2E4 224.0277 8.0E3 230.2434 1.1E4 231.5758 7.7E3 236.7193 7.7E3 239.9877 8.5E3 250.6334 7.5E3 262.2285 8.5E3 268.8641 8.9E3 277.6368 8.2E3 292.5077 9.0E3 305.0223 1.4E5 306.0248 8.8E3 318.1350 8.0E3 341.0933 8.5E3 354.9444 8.6E3 381.5112 8.1E3 387.0251 1.6E5 388.0301 1.1E4 388.8722 8.2E3 391.8722 7.9E3 396.5123 7.8E3 403.1073 8.0E3 411.6959 7.8E3 439.0719 8.1E3 462.1569 1.1E4 469.0293 9.6E4 496.4834 8.8E3 501.4948 8.5E3 518.2527 8.4E3 549.1659 9.1E3 549.9091 8.9E3 551.0313 7.4E4 621.9433 9.1E3 633.0341 7.0E4 638.2004 8.9E3 641.1320 8.5E3 712.8559 1.0E4 714.1820 9.4E3 715.0384 5.8E4 739.0524 8.1E3 797.0344 2.3E4 876.2554 9.2E3 879.0363 1.5E4 906.5220 1.1E4 945.7811 8.9E3 947.7610 9.1E3 954.4139 9.2E3 1048.6049 1.0E4 1060.7048 1.2E4 1064.6649 9.1E3 1084.8573 1.1E4 1150.0878 9.7E3 1176.9635 8.7E3 1188.2695 9.5E3 1236.6100 1.1E4 1242.3412 9.5E3 1283.5336 1.1E4 1284.1562 1.0E4 1361.1702 1.1E4 1390.5936 9.2E3 1493.8011 1.0E4 1510.3373 1.1E4 1542.7092 9.4E3 END IONS BEGIN IONS FEATURE_ID=1162 PEPMASS=773.5329 SCANS=1162 RTINSECONDS=254.167 CHARGE=1- MSLEVEL=2 MERGED_STATS=33 / 33 (0 removed due to low quality, 0 removed due to low cosine). 78.9587 3.9E4 85.9472 1.6E4 85.9522 4.7E4 152.9958 7.2E4 171.0068 1.8E4 253.2184 1.7E4 281.2148 9.2E3 281.2484 7.1E5 281.2794 1.8E4 417.2414 1.8E4 491.2822 1.8E4 509.2923 1.5E4 773.3889 2.1E4 773.5342 8.0E5 773.6793 1.8E4 END IONS BEGIN IONS FEATURE_ID=10 PEPMASS=779.1816 SCANS=10 RTINSECONDS=42.289 CHARGE=1- MSLEVEL=2 MERGED_STATS=27 / 27 (0 removed due to low quality, 0 removed due to low cosine). 59.0132 7.5E5 61.9877 1.2E4 86.5742 1.8E4 86.5798 3.6E4 91.9712 4.7E4 359.0499 2.9E4 379.0536 4.6E4 399.0617 4.9E4 419.0680 5.9E4 439.0719 7.4E4 459.0797 6.9E4 479.0831 5.8E4 499.0897 7.8E4 519.1010 6.3E4 539.1035 8.0E4 559.1100 7.9E4 579.1173 1.2E5 599.1227 1.4E5 619.1285 1.1E5 639.1381 5.1E4 659.1428 2.4E4 739.1725 2.0E4 759.1763 4.8E4 779.1815 6.8E5 780.1957 1.3E4 END IONS BEGIN IONS FEATURE_ID=2233 PEPMASS=797.0404 SCANS=2233 RTINSECONDS=689.578 CHARGE=2- MSLEVEL=2 MERGED_STATS=40 / 45 (5 removed due to low quality, 0 removed due to low cosine). 58.8245 2.8E4 59.0132 9.0E5 61.2281 2.2E4 62.1869 1.4E4 65.0843 1.7E4 70.3401 2.4E4 91.9724 6.0E4 140.9731 2.4E4 141.0082 1.7E4 141.0170 3.8E6 141.0635 2.0E4 223.0197 5.6E5 304.9856 2.3E4 305.0228 1.4E6 387.0259 1.3E6 469.0287 9.7E5 473.3333 3.0E4 505.7942 2.0E4 551.0323 5.2E5 633.0356 9.2E5 691.2252 2.1E4 715.0382 2.8E5 797.0446 7.8E4 END IONS BEGIN IONS FEATURE_ID=1656 PEPMASS=802.5387 SCANS=1656 RTINSECONDS=446.308 CHARGE=1- MSLEVEL=2 MERGED_STATS=12 / 13 (1 removed due to low quality, 0 removed due to low cosine). 70.4019 2.0E4 73.1972 1.9E4 78.9386 3.4E4 78.9432 1.2E4 78.9587 5.1E6 78.9763 3.5E4 85.4274 1.1E4 89.1691 9.9E4 89.1754 4.1E5 91.9715 1.5E4 95.9617 6.6E4 96.9630 2.1E4 96.9696 1.9E6 96.9761 1.8E4 110.9851 7.7E4 111.9565 2.6E4 124.9645 1.1E5 128.4685 1.0E4 137.9963 6.6E4 150.2393 1.3E4 150.9800 2.5E4 165.0320 9.9E4 165.9917 1.5E4 167.6094 3.8E4 167.6256 4.2E4 200.6346 7.3E4 220.0387 1.4E4 227.8141 1.3E4 227.8336 1.8E4 258.0381 2.4E5 284.0544 1.9E4 324.0848 4.1E4 357.0825 1.0E5 568.5050 2.4E4 641.4710 9.0E4 802.2313 5.5E4 802.5397 8.5E6 802.8533 6.0E4 803.5449 7.9E4 END IONS BEGIN IONS FEATURE_ID=1267 PEPMASS=805.5864 SCANS=1267 RTINSECONDS=360.658 CHARGE=1- MSLEVEL=2 MERGED_STATS=24 / 24 (0 removed due to low quality, 0 removed due to low cosine). 72.1713 1.5E4 72.1757 4.4E4 83.0611 3.4E4 131.0726 1.2E4 131.0826 3.6E5 131.0916 1.8E4 155.1190 1.2E4 255.2326 1.3E5 263.2396 1.5E4 278.2496 1.5E4 281.2499 2.2E4 323.3062 3.4E4 349.3221 2.6E5 367.2967 7.3E4 393.3124 7.2E5 394.3159 2.0E4 649.4387 1.6E4 649.5530 8.9E5 649.6645 1.8E4 650.5582 3.1E4 END IONS BEGIN IONS FEATURE_ID=1223 PEPMASS=815.1987 SCANS=1223 RTINSECONDS=305.765 CHARGE=1- MSLEVEL=2 MERGED_STATS=37 / 37 (0 removed due to low quality, 0 removed due to low cosine). 60.3503 1.1E4 91.9701 2.9E4 139.0086 1.6E4 139.0193 4.5E5 271.0616 1.2E6 543.1309 2.0E5 END IONS BEGIN IONS FEATURE_ID=1300 PEPMASS=818.5925 SCANS=1300 RTINSECONDS=369.773 CHARGE=1- MSLEVEL=2 MERGED_STATS=21 / 24 (3 removed due to low quality, 0 removed due to low cosine). 79.9566 2.4E5 80.9649 1.7E4 91.9730 3.3E4 106.9807 3.8E4 193.9708 2.1E4 193.9799 2.4E4 194.0124 3.8E4 194.0492 4.9E6 194.0859 3.6E4 194.1176 2.0E4 194.1263 2.0E4 195.0522 5.1E4 196.0439 5.3E4 818.5942 2.5E4 END IONS BEGIN IONS FEATURE_ID=2254 PEPMASS=838.0413 SCANS=2254 RTINSECONDS=689.593 CHARGE=2- MSLEVEL=2 MERGED_STATS=20 / 22 (2 removed due to low quality, 0 removed due to low cosine). 141.0060 1.5E4 141.0167 3.9E5 141.0280 1.6E4 142.0202 9.6E3 223.0192 9.4E4 305.0226 1.4E5 387.0259 1.6E5 469.0282 1.1E5 551.0311 9.1E4 633.0340 6.7E4 715.0368 6.2E4 797.0403 4.4E4 879.0434 3.1E4 961.0414 3.7E4 END IONS BEGIN IONS FEATURE_ID=7 PEPMASS=843.1938 SCANS=7 RTINSECONDS=42.197 CHARGE=1- MSLEVEL=2 MERGED_STATS=9 / 9 (0 removed due to low quality, 0 removed due to low cosine). 58.8364 6.8E3 59.0016 7.0E3 59.0089 1.0E4 59.0132 4.1E5 61.9877 1.2E4 62.0785 7.6E3 62.0848 8.5E3 62.3395 7.0E3 63.0418 6.7E3 64.3049 7.3E3 64.5865 7.1E3 65.7680 7.8E3 66.0244 7.7E3 66.0661 9.4E3 67.6909 9.9E3 68.3975 6.9E3 71.0462 7.9E3 74.9414 7.9E3 75.7866 6.9E3 76.1327 7.6E3 76.8354 9.6E3 76.9282 8.8E3 80.2443 7.9E3 81.6211 7.1E3 82.6045 7.3E3 82.9211 7.9E3 84.4352 7.5E3 84.6184 7.8E3 85.6273 7.1E3 86.8322 9.5E3 91.9736 5.5E4 91.9792 7.2E3 92.2986 7.5E3 93.6877 1.1E4 93.6929 3.0E4 94.3683 8.0E3 94.7344 7.6E3 94.8482 8.2E3 99.6566 8.0E3 104.7330 7.8E3 105.0635 7.5E3 109.5001 7.8E3 110.5112 7.9E3 110.5563 8.1E3 110.6810 7.8E3 111.9426 9.4E3 113.0547 7.7E3 115.6406 9.3E3 118.4685 8.7E3 119.8846 7.8E3 120.3736 7.5E3 127.2803 8.8E3 127.6090 8.2E3 128.4220 7.2E3 129.5836 7.5E3 129.7784 7.9E3 137.4533 8.5E3 138.7530 1.0E4 153.6393 8.1E3 167.0832 8.4E3 171.4319 8.6E3 173.1068 8.0E3 183.5845 8.0E3 197.5193 1.0E4 210.5615 9.1E3 216.3669 7.9E3 230.4229 8.8E3 237.8708 9.0E3 242.0947 8.0E3 249.9998 8.1E3 262.5915 1.0E4 265.5050 8.6E3 277.5187 8.9E3 316.8269 8.8E3 328.8286 8.3E3 335.6543 9.6E3 350.9333 9.1E3 383.0512 1.6E4 398.0688 8.7E3 403.0561 4.0E4 408.7328 9.2E3 409.3011 1.1E4 423.0603 4.4E4 423.9171 1.1E4 436.9858 9.5E3 443.0673 4.8E4 445.9568 9.4E3 449.6765 8.9E3 462.1637 1.0E4 463.0739 6.2E4 475.4553 1.0E4 483.0802 4.7E4 496.2885 1.1E4 503.0875 5.2E4 523.0924 5.6E4 530.4606 9.8E3 538.5481 8.9E3 540.7181 1.0E4 543.0993 5.3E4 563.1040 5.2E4 583.1108 5.4E4 589.4749 9.4E3 603.1165 7.1E4 604.8947 8.8E3 611.0807 9.2E3 623.1227 8.2E4 630.2418 9.3E3 637.9426 9.7E3 643.1296 1.1E5 643.2308 1.4E4 643.2939 1.1E4 663.1365 1.0E5 683.1454 6.1E4 692.1632 9.9E3 703.1483 3.1E4 723.1570 1.4E4 773.6412 1.0E4 773.7159 1.0E4 782.8124 8.6E3 784.5054 1.0E4 790.4055 1.1E4 801.7819 1.1E4 803.1772 1.1E4 820.4287 1.1E4 823.1898 3.5E4 843.1943 5.2E5 843.3548 1.9E4 875.0212 9.3E3 END IONS BEGIN IONS FEATURE_ID=1277 PEPMASS=844.6079 SCANS=1277 RTINSECONDS=364.676 CHARGE=1- MSLEVEL=2 MERGED_STATS=12 / 12 (0 removed due to low quality, 0 removed due to low cosine). 79.9519 1.8E4 79.9566 2.2E5 106.9809 3.0E4 193.9713 2.1E4 193.9800 1.6E4 193.9901 1.3E4 194.0127 4.0E4 194.0492 5.2E6 194.0863 3.8E4 194.1191 2.3E4 194.1289 1.3E4 623.5388 1.3E4 844.6052 2.9E4 END IONS BEGIN IONS FEATURE_ID=2242 PEPMASS=879.0431 SCANS=2242 RTINSECONDS=689.621 CHARGE=2- MSLEVEL=2 MERGED_STATS=40 / 44 (4 removed due to low quality, 0 removed due to low cosine). 61.2280 2.3E4 91.9729 2.9E4 141.0170 2.5E6 142.0200 1.3E4 223.0197 3.9E5 304.9861 2.0E4 305.0226 6.5E5 305.0586 2.2E4 386.9799 1.6E4 387.0260 8.7E5 456.3212 1.8E4 469.0289 4.5E5 551.0324 5.1E5 577.5762 1.8E4 633.0358 3.1E5 691.2214 1.7E4 715.0391 5.4E5 797.0432 1.4E5 879.0465 6.2E4 897.5662 3.1E4 961.0609 2.6E4 1376.6200 3.1E4 END IONS BEGIN IONS FEATURE_ID=1795 PEPMASS=901.5310 SCANS=1795 RTINSECONDS=483.472 CHARGE=1- MSLEVEL=2 MERGED_STATS=4 / 4 (0 removed due to low quality, 0 removed due to low cosine). 62.8133 1.1E4 63.3058 3.1E4 63.5475 9.8E3 68.7628 1.1E4 73.4325 8.6E3 75.1362 1.0E4 75.1920 7.3E3 78.9586 8.5E4 82.6925 6.2E4 85.4157 9.1E3 85.4292 8.8E3 88.8613 9.0E3 90.7365 9.9E3 110.3148 8.6E3 110.3264 7.9E3 112.5678 3.4E4 116.9333 1.0E4 129.1833 9.2E3 140.0116 6.7E4 152.9958 2.5E4 162.0349 1.7E4 165.0556 9.6E3 181.9161 9.5E3 191.2761 8.9E3 196.0378 1.5E5 196.0547 1.2E4 207.1803 1.0E4 214.0487 3.2E4 224.2978 9.2E3 237.8450 1.1E4 253.1785 1.4E4 253.1946 9.8E3 253.2171 1.9E6 260.2425 8.9E3 283.5748 9.3E3 297.4522 1.0E4 430.5321 9.3E3 434.3889 9.4E3 445.3426 9.6E3 450.1976 1.8E4 450.2150 1.5E4 450.2625 1.9E6 451.2614 1.5E4 500.8936 1.0E4 501.7781 9.4E3 513.5968 1.1E4 581.1608 9.5E3 616.0806 9.5E3 619.2415 1.0E4 660.6614 1.1E4 721.2744 1.1E4 729.4088 1.0E4 769.0447 1.0E4 901.5397 2.1E4 924.8506 1.1E4 END IONS BEGIN IONS FEATURE_ID=6 PEPMASS=907.2062 SCANS=6 RTINSECONDS=42.014 CHARGE=1- MSLEVEL=2 MERGED_STATS=5 / 5 (0 removed due to low quality, 0 removed due to low cosine). 63.1942 9.3E3 63.9372 9.1E3 69.7349 9.3E3 71.9052 8.4E3 72.9782 7.7E3 75.4561 8.2E3 78.5752 7.7E3 80.5080 8.5E3 80.5755 8.0E3 84.1307 1.0E4 85.1081 7.9E3 89.4392 7.7E3 100.6659 7.7E3 100.8000 1.0E4 100.8059 2.7E4 100.9976 8.3E3 108.3022 9.2E3 108.8058 1.2E4 111.3599 7.7E3 112.5155 8.3E3 116.3615 8.7E3 119.7393 1.0E4 137.5683 9.0E3 147.8910 8.6E3 165.8172 8.2E3 167.0613 7.8E3 169.0572 8.1E3 176.5065 1.2E4 199.3757 1.0E4 201.9826 8.4E3 206.6017 1.1E4 227.6970 1.1E4 233.5927 9.9E3 254.5940 9.1E3 255.7339 1.0E4 257.8903 8.6E3 270.1281 1.0E4 283.4852 8.4E3 288.2299 8.9E3 304.2436 8.6E3 330.7632 1.0E4 334.2911 9.3E3 351.4284 9.9E3 368.5425 9.7E3 383.2971 9.8E3 407.0527 9.1E3 417.7835 9.7E3 427.0552 2.6E4 447.0619 3.4E4 452.1568 9.8E3 462.9267 1.0E4 465.1811 8.9E3 467.0687 3.9E4 484.2258 8.8E3 487.0759 3.7E4 507.0790 4.5E4 527.0870 4.4E4 547.0913 4.5E4 548.6310 9.7E3 551.7132 1.1E4 567.0986 5.2E4 587.1023 4.5E4 607.1098 5.4E4 627.1110 4.3E4 647.0197 1.6E4 647.1207 6.4E4 654.8324 1.0E4 667.1300 6.7E4 687.1384 7.6E4 707.1408 9.0E4 727.1486 7.9E4 747.1547 4.6E4 767.1597 2.0E4 773.5638 1.0E4 887.2013 3.5E4 907.2082 5.2E5 918.5158 1.0E4 END IONS BEGIN IONS FEATURE_ID=2274 PEPMASS=920.0441 SCANS=2274 RTINSECONDS=689.264 CHARGE=2- MSLEVEL=2 MERGED_STATS=15 / 15 (0 removed due to low quality, 0 removed due to low cosine). 141.0059 1.6E4 141.0170 3.6E5 141.0280 1.4E4 142.0208 8.1E3 223.0196 9.8E4 305.0227 1.7E5 306.0282 8.4E3 387.0257 1.5E5 469.0283 1.2E5 551.0329 1.1E5 633.0335 9.2E4 715.0397 7.9E4 797.0451 5.2E4 798.0322 1.1E4 879.0383 5.0E4 961.0480 3.9E4 1043.0458 2.4E4 1125.0521 2.0E4 END IONS BEGIN IONS FEATURE_ID=2248 PEPMASS=961.0456 SCANS=2248 RTINSECONDS=689.628 CHARGE=2- MSLEVEL=2 MERGED_STATS=31 / 32 (1 removed due to low quality, 0 removed due to low cosine). 91.9720 2.8E4 141.0056 1.8E4 141.0168 1.5E6 141.0273 2.0E4 223.0197 2.2E5 305.0228 3.9E5 387.0262 5.0E5 469.0287 4.0E5 551.0320 2.4E5 633.0352 3.5E5 715.0396 2.2E5 797.0416 3.2E5 879.0435 9.1E4 961.0477 5.6E4 END IONS nf_output/clustering/spectra_filtered.mgf0000644000000000000000000106245714664536162020024 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6 PEPMASS=907.2062 CHARGE=-1 COLLISION_ENERGY=0.0 63.1942 9300.0 63.9372 9100.0 69.7349 9300.0 71.9052 8400.0 72.9782 7700.0 75.4561 8200.0 78.5752 7700.0 80.508 8500.0 80.5755 8000.0 84.1307 10000.0 85.1081 7900.0 89.4392 7700.0 100.6659 7700.0 100.8 10000.0 100.8059 27000.0 100.9976 8300.0 108.3022 9200.0 108.8058 12000.0 111.3599 7700.0 112.5155 8300.0 116.3615 8700.0 119.7393 10000.0 137.5683 9000.0 147.891 8600.0 165.8172 8200.0 167.0613 7800.0 169.0572 8100.0 176.5065 12000.0 199.3757 10000.0 201.9826 8400.0 206.6017 11000.0 227.697 11000.0 233.5927 9900.0 254.594 9100.0 255.7339 10000.0 257.8903 8600.0 270.1281 10000.0 283.4852 8400.0 288.2299 8900.0 304.2436 8600.0 330.7632 10000.0 334.2911 9300.0 351.4284 9900.0 368.5425 9700.0 383.2971 9800.0 407.0527 9100.0 417.7835 9700.0 427.0552 26000.0 447.0619 34000.0 452.1568 9800.0 462.9267 10000.0 465.1811 8900.0 467.0687 39000.0 484.2258 8800.0 487.0759 37000.0 507.079 45000.0 527.087 44000.0 547.0913 45000.0 548.631 9700.0 551.7132 11000.0 567.0986 52000.0 587.1023 45000.0 607.1098 54000.0 627.111 43000.0 647.0197 16000.0 647.1207 64000.0 654.8324 10000.0 667.13 67000.0 687.1384 76000.0 707.1408 90000.0 727.1486 79000.0 747.1547 46000.0 767.1597 20000.0 773.5638 10000.0 887.2013 35000.0 907.2082 520000.0 918.5158 10000.0 END IONS BEGIN IONS SCANS=7 PEPMASS=843.1938 CHARGE=-1 COLLISION_ENERGY=0.0 58.8364 6800.0 59.0016 7000.0 59.0089 10000.0 59.0132 410000.0 61.9877 12000.0 62.0785 7600.0 62.0848 8500.0 62.3395 7000.0 63.0418 6700.0 64.3049 7300.0 64.5865 7100.0 65.768 7800.0 66.0244 7700.0 66.0661 9400.0 67.6909 9900.0 68.3975 6900.0 71.0462 7900.0 74.9414 7900.0 75.7866 6900.0 76.1327 7600.0 76.8354 9600.0 76.9282 8800.0 80.2443 7900.0 81.6211 7100.0 82.6045 7300.0 82.9211 7900.0 84.4352 7500.0 84.6184 7800.0 85.6273 7100.0 86.8322 9500.0 91.9736 55000.0 91.9792 7200.0 92.2986 7500.0 93.6877 11000.0 93.6929 30000.0 94.3683 8000.0 94.7344 7600.0 94.8482 8200.0 99.6566 8000.0 104.733 7800.0 105.0635 7500.0 109.5001 7800.0 110.5112 7900.0 110.5563 8100.0 110.681 7800.0 111.9426 9400.0 113.0547 7700.0 115.6406 9300.0 118.4685 8700.0 119.8846 7800.0 120.3736 7500.0 127.2803 8800.0 127.609 8200.0 128.422 7200.0 129.5836 7500.0 129.7784 7900.0 137.4533 8500.0 138.753 10000.0 153.6393 8100.0 167.0832 8400.0 171.4319 8600.0 173.1068 8000.0 183.5845 8000.0 197.5193 10000.0 210.5615 9100.0 216.3669 7900.0 230.4229 8800.0 237.8708 9000.0 242.0947 8000.0 249.9998 8100.0 262.5915 10000.0 265.505 8600.0 277.5187 8900.0 316.8269 8800.0 328.8286 8300.0 335.6543 9600.0 350.9333 9100.0 383.0512 16000.0 398.0688 8700.0 403.0561 40000.0 408.7328 9200.0 409.3011 11000.0 423.0603 44000.0 423.9171 11000.0 436.9858 9500.0 443.0673 48000.0 445.9568 9400.0 449.6765 8900.0 462.1637 10000.0 463.0739 62000.0 475.4553 10000.0 483.0802 47000.0 496.2885 11000.0 503.0875 52000.0 523.0924 56000.0 530.4606 9800.0 538.5481 8900.0 540.7181 10000.0 543.0993 53000.0 563.104 52000.0 583.1108 54000.0 589.4749 9400.0 603.1165 71000.0 604.8947 8800.0 611.0807 9200.0 623.1227 82000.0 630.2418 9300.0 637.9426 9700.0 643.1296 110000.0 643.2308 14000.0 643.2939 11000.0 663.1365 100000.0 683.1454 61000.0 692.1632 9900.0 703.1483 31000.0 723.157 14000.0 773.6412 10000.0 773.7159 10000.0 782.8124 8600.0 784.5054 10000.0 790.4055 11000.0 801.7819 11000.0 803.1772 11000.0 820.4287 11000.0 823.1898 35000.0 843.1943 520000.0 843.3548 19000.0 875.0212 9300.0 END IONS BEGIN IONS SCANS=8 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=9 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=10 PEPMASS=779.1816 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 750000.0 61.9877 12000.0 86.5742 18000.0 86.5798 36000.0 91.9712 47000.0 359.0499 29000.0 379.0536 46000.0 399.0617 49000.0 419.068 59000.0 439.0719 74000.0 459.0797 69000.0 479.0831 58000.0 499.0897 78000.0 519.101 63000.0 539.1035 80000.0 559.11 79000.0 579.1173 120000.0 599.1227 140000.0 619.1285 110000.0 639.1381 51000.0 659.1428 24000.0 739.1725 20000.0 759.1763 48000.0 779.1815 680000.0 780.1957 13000.0 END IONS BEGIN IONS SCANS=11 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=12 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=13 PEPMASS=715.1695 CHARGE=-1 COLLISION_ENERGY=0.0 59.0009 9500.0 59.0133 1100000.0 59.0254 9900.0 59.4589 9100.0 61.682 12000.0 61.9879 20000.0 79.467 40000.0 91.9732 43000.0 315.0425 11000.0 335.0491 41000.0 355.0537 57000.0 375.0611 62000.0 395.0679 59000.0 415.0719 69000.0 435.0797 67000.0 455.0864 67000.0 475.0929 64000.0 495.1006 82000.0 515.1035 90000.0 535.1103 130000.0 555.1174 150000.0 575.1243 74000.0 595.1295 31000.0 675.1595 23000.0 695.1591 54000.0 715.0427 18000.0 715.1703 750000.0 715.2983 17000.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=18 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=21 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=22 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=651.1572 CHARGE=-1 COLLISION_ENERGY=0.0 54.5692 9300.0 59.0017 11000.0 59.0133 1300000.0 59.0257 12000.0 61.9879 13000.0 72.3541 33000.0 91.9724 37000.0 120.7909 12000.0 120.7974 10000.0 291.042 15000.0 311.0469 45000.0 331.0555 43000.0 351.0616 59000.0 371.067 62000.0 391.0749 60000.0 411.0812 51000.0 431.0855 56000.0 451.0939 70000.0 471.0989 97000.0 491.1053 130000.0 511.11 90000.0 531.1165 31000.0 611.1493 23000.0 631.1482 46000.0 651.043 12000.0 651.1568 600000.0 END IONS BEGIN IONS SCANS=25 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=26 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=27 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=28 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=29 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=30 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=31 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=32 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=33 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=34 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=35 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=36 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=37 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=38 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=39 PEPMASS=587.1446 CHARGE=-1 COLLISION_ENERGY=0.0 59.0016 8700.0 59.0133 1200000.0 59.0262 11000.0 61.9878 16000.0 65.2411 19000.0 91.9708 32000.0 267.0429 19000.0 287.0485 32000.0 307.0555 31000.0 327.0602 33000.0 347.0678 39000.0 367.0747 30000.0 387.0794 32000.0 407.0855 53000.0 427.0923 83000.0 447.0986 92000.0 467.1059 23000.0 547.1328 15000.0 567.1382 26000.0 587.1448 330000.0 587.2396 15000.0 END IONS BEGIN IONS SCANS=40 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=41 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=42 PEPMASS=595.1532 CHARGE=-1 COLLISION_ENERGY=0.0 56.4445 6100.0 59.0133 250000.0 61.9877 8600.0 120.5462 6600.0 144.0667 6200.0 176.5443 6800.0 186.797 6100.0 189.7567 5700.0 455.1075 8600.0 502.3312 8600.0 535.1299 8300.0 595.1541 26000.0 END IONS BEGIN IONS SCANS=43 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=44 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=45 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=46 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=47 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=48 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=49 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=50 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=51 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=52 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=53 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=54 PEPMASS=523.1319 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 300000.0 61.9879 19000.0 91.9722 24000.0 363.079 15000.0 383.0876 19000.0 523.1326 48000.0 END IONS BEGIN IONS SCANS=55 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=56 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=57 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=58 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=59 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=60 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=61 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=62 PEPMASS=531.1406 CHARGE=-1 COLLISION_ENERGY=0.0 59.0013 10000.0 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1919 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1920 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1921 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1922 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1923 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1924 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1925 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1926 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1927 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1928 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1929 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1930 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1931 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1932 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1933 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1934 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1935 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1936 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1937 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1938 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1939 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1940 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1941 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1942 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1943 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1944 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1945 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1946 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1947 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1948 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1949 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1950 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1951 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1952 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1953 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1954 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1955 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1956 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1957 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1958 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1959 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1960 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1961 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1962 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1963 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1964 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1965 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1966 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1967 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1968 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1969 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1970 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1971 PEPMASS=117.0193 CHARGE=-1 COLLISION_ENERGY=0.0 59.0132 13000.0 71.0136 17000.0 72.9857 19000.0 73.0121 31000.0 73.0207 26000.0 73.0291 4400000.0 73.0375 31000.0 73.045 28000.0 73.0751 17000.0 74.0323 8400.0 99.0088 460000.0 99.0153 16000.0 99.9258 310000.0 100.9261 16000.0 116.8927 10000.0 116.922 41000.0 116.9286 1500000.0 116.9636 10000.0 117.0109 20000.0 117.0194 940000.0 117.0279 22000.0 117.9285 35000.0 END IONS BEGIN IONS SCANS=1972 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1973 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1974 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1975 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1976 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1977 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1978 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1979 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1980 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1981 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1982 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1983 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1984 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1985 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1986 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1987 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1988 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1989 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1990 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1991 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1992 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1993 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1994 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1995 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1996 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1997 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1998 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1999 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2000 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2001 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2002 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2003 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2004 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2005 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2006 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2007 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2008 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2009 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2010 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2011 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2012 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2013 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2014 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2015 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2016 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2017 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2018 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2019 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2020 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2021 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2022 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS 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51000.0 75.3152 4100.0 82.0297 14000.0 83.2493 10000.0 84.0455 6100.0 85.0296 15000.0 91.9692 12000.0 100.0406 5600.0 101.0245 17000.0 102.0263 5600.0 102.0561 1800000.0 102.0818 13000.0 114.7309 5000.0 128.0212 9300.0 128.0354 850000.0 128.0452 8900.0 146.0271 6100.0 146.0341 8600.0 146.0459 530000.0 END IONS BEGIN IONS SCANS=2543 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2544 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2545 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2546 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2547 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2548 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2549 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2550 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2551 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2552 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BEGIN IONS SCANS=2566 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2567 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2568 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2569 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2570 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2571 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2572 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2573 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2574 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2575 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2576 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2577 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2578 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2579 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2580 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2581 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2582 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2583 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2584 PEPMASS=606.0737 CHARGE=-1 COLLISION_ENERGY=0.0 67.3444 64000.0 78.9587 480000.0 78.9633 16000.0 91.9698 16000.0 96.9696 100000.0 111.0201 80000.0 158.9253 310000.0 174.9798 25000.0 176.9358 96000.0 260.9576 15000.0 272.957 160000.0 282.0383 150000.0 300.0482 28000.0 305.018 26000.0 323.0285 34000.0 362.0049 56000.0 384.9842 170000.0 402.9949 58000.0 605.9733 17000.0 606.0744 1100000.0 606.1764 15000.0 END IONS BEGIN IONS SCANS=2585 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2586 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2587 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2588 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2589 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2590 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2591 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2592 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2593 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2594 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2595 PEPMASS=196.9758 CHARGE=-1 COLLISION_ENERGY=0.0 71.0134 470000.0 78.9587 110000.0 79.9569 40000.0 80.9462 12000.0 80.9649 2600000.0 80.9851 16000.0 90.9859 15000.0 91.9706 22000.0 108.9967 29000.0 134.9755 100000.0 152.9737 23000.0 152.9863 700000.0 152.9966 10000.0 178.9655 29000.0 196.8942 9500.0 196.938 41000.0 196.9572 31000.0 196.9759 750000.0 196.9947 14000.0 END IONS BEGIN IONS SCANS=2596 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2597 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2598 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2599 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2600 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2601 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2602 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2603 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2604 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2605 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2606 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2607 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2608 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2609 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2610 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2611 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2612 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2613 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2614 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2615 PEPMASS=536.1725 CHARGE=-2 COLLISION_ENERGY=0.0 83.0136 21000.0 86.0246 27000.0 87.0087 11000.0 89.0241 21000.0 91.9721 8500.0 100.0403 120000.0 101.0243 44000.0 112.0403 28000.0 114.0198 55000.0 115.0037 180000.0 119.035 54000.0 126.056 33000.0 128.0353 24000.0 140.0356 19000.0 142.0507 32000.0 154.051 92000.0 197.0568 19000.0 198.041 10000.0 202.072 22000.0 216.0509 17000.0 258.0607 9200.0 262.093 66000.0 273.5653 17000.0 314.0517 10000.0 315.0828 29000.0 324.0879 61000.0 384.1087 52000.0 384.6098 9500.0 425.6293 79000.0 426.1273 17000.0 432.1262 21000.0 434.5722 14000.0 434.6333 390000.0 435.1359 86000.0 536.1736 260000.0 536.6755 83000.0 548.1388 8800.0 649.1779 12000.0 653.2156 26000.0 778.2606 15000.0 870.2767 20000.0 END IONS BEGIN IONS SCANS=2616 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2617 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2618 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2619 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2620 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2621 PEPMASS=617.199 CHARGE=-2 COLLISION_ENERGY=0.0 86.0245 54000.0 87.0086 11000.0 89.0244 26000.0 94.03 27000.0 96.0091 10000.0 98.0611 9900.0 100.0404 280000.0 101.0245 83000.0 108.0458 32000.0 110.0244 14000.0 112.0404 150000.0 113.0248 21000.0 114.0196 200000.0 115.0037 350000.0 119.035 130000.0 126.056 220000.0 128.0356 50000.0 133.0137 8000.0 136.0403 31000.0 140.0348 45000.0 140.7549 29000.0 142.0508 110000.0 152.0361 11000.0 154.0509 500000.0 154.3014 31000.0 154.3644 19000.0 155.0549 15000.0 180.031 14000.0 197.0565 75000.0 198.0406 80000.0 198.0578 11000.0 202.0717 130000.0 216.0509 27000.0 220.0826 23000.0 240.0511 13000.0 262.0928 370000.0 263.0967 29000.0 335.1109 37000.0 354.5914 26000.0 378.1029 14000.0 396.1108 35000.0 405.115 51000.0 405.6187 11000.0 414.1147 26000.0 465.1353 280000.0 465.6378 46000.0 476.1022 15000.0 494.1158 19000.0 506.6545 300000.0 507.1567 77000.0 515.5796 16000.0 515.6597 900000.0 515.7397 16000.0 516.1614 180000.0 576.1678 56000.0 577.1543 24000.0 595.1597 41000.0 615.2291 10000.0 617.1996 1600000.0 617.7014 500000.0 635.2051 95000.0 636.1962 18000.0 710.1906 17000.0 719.224 16000.0 793.2209 12000.0 797.2612 16000.0 798.2439 25000.0 811.2398 19000.0 857.2782 45000.0 913.2692 10000.0 931.2762 21000.0 940.3171 53000.0 1032.3302 69000.0 1033.3295 19000.0 END IONS BEGIN IONS SCANS=2622 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2623 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2624 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2625 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2626 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2627 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2628 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2629 PEPMASS=515.1672 CHARGE=-2 COLLISION_ENERGY=0.0 72.9927 150000.0 80.0503 8200.0 82.0297 8200.0 83.0135 34000.0 86.0244 30000.0 87.0087 7500.0 89.0246 7100.0 91.9709 7500.0 96.0089 13000.0 98.0247 17000.0 100.0404 96000.0 101.0246 19000.0 108.0455 11000.0 112.0404 36000.0 114.0194 58000.0 115.0036 160000.0 115.0111 12000.0 119.0355 10000.0 126.056 44000.0 128.0353 21000.0 140.0352 27000.0 142.0508 42000.0 154.051 100000.0 197.0572 16000.0 198.0407 16000.0 202.0712 39000.0 216.0513 19000.0 220.0824 51000.0 258.0609 9500.0 269.0777 14000.0 270.0622 11000.0 273.565 24000.0 293.0991 9200.0 315.0842 20000.0 324.0897 45000.0 332.0612 8600.0 363.1045 79000.0 363.6052 10000.0 404.6225 110000.0 405.1265 20000.0 413.5742 13000.0 413.6283 460000.0 414.1303 93000.0 415.1 7300.0 432.1272 8700.0 433.1105 11000.0 515.1678 230000.0 515.6701 70000.0 557.1769 12000.0 593.1911 16000.0 611.2033 32000.0 653.2225 17000.0 736.2559 26000.0 828.2658 47000.0 END IONS BEGIN IONS SCANS=2630 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2631 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2632 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2633 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2634 PEPMASS=596.1938 CHARGE=-2 COLLISION_ENERGY=0.0 83.0136 40000.0 84.0453 16000.0 86.0245 47000.0 89.0242 29000.0 91.9703 31000.0 91.976 17000.0 94.0297 23000.0 96.0089 16000.0 98.0246 23000.0 98.0613 11000.0 99.0086 13000.0 100.0403 130000.0 101.0242 39000.0 108.0454 37000.0 110.0244 12000.0 112.0406 130000.0 113.024 11000.0 114.0195 130000.0 115.0037 260000.0 115.0119 13000.0 119.0349 20000.0 123.6652 11000.0 126.056 180000.0 128.0352 40000.0 134.171 10000.0 135.4703 19000.0 136.0404 35000.0 140.0353 40000.0 142.051 86000.0 149.05 21000.0 154.0383 15000.0 154.051 410000.0 154.0638 14000.0 155.0554 13000.0 164.0344 11000.0 180.0303 17000.0 197.0567 38000.0 198.0407 52000.0 202.0719 130000.0 216.0513 25000.0 220.0822 180000.0 221.0863 11000.0 275.0871 14000.0 293.0975 39000.0 354.5911 33000.0 378.1047 10000.0 396.1083 35000.0 405.1161 29000.0 444.1302 230000.0 444.6331 46000.0 476.1012 11000.0 485.5777 13000.0 485.6493 300000.0 486.1498 60000.0 494.1152 25000.0 494.5796 17000.0 494.6548 680000.0 494.7297 17000.0 495.1568 160000.0 576.1677 38000.0 577.1608 13000.0 593.1949 87000.0 594.1957 13000.0 595.1618 41000.0 596.1943 1200000.0 596.6016 14000.0 596.696 360000.0 597.1959 15000.0 755.25 27000.0 798.2369 27000.0 815.2683 38000.0 889.2612 26000.0 898.3054 57000.0 972.296 17000.0 990.312 63000.0 991.3258 17000.0 END IONS BEGIN IONS SCANS=2635 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2636 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2637 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2638 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2639 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2640 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2641 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2642 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2643 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2644 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2645 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2646 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2647 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2648 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2649 PEPMASS=0.0 CHARGE=1 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1277,844.6079293550447,6.0779324,area,,,,,,,,,,,0.0,0.0,0.0,0.0,8858.399,145619.53,164633.9,91091.7,135781.67,10784.186,2363.4329,4867.7056,2552.1104,200146.06,137605.56,11680.557,332628.2,196082.75,12433.69,117749.73,3252.1758,196988.58,3430.2576,217382.52,102108.56,3966.3672,1997.154,3653.403, 2242,879.0431332358777,11.493681,area,,,,,,,,,,,69784.56,83764.62,83603.45,76744.22,208272.05,363049.5,357752.03,268263.22,447512.34,322723.3,344320.6,546128.06,293110.4,478478.66,450916.03,376007.7,432555.5,498601.2,515143.2,407939.94,448801.8,313768.25,339615.7,349057.28,584888.0,576568.56,330954.3,462835.25, 1795,901.53096182021,8.057872,area,,,,,,,,,,,0.0,0.0,0.0,0.0,13149.503,61364.8,56783.723,55529.523,60289.332,9184.481,4781.919,9331.836,52770.355,119535.75,46497.074,23714.11,66620.31,56899.8,31059.822,66792.05,21223.754,81898.25,25594.387,111671.695,21529.959,40314.57,78742.64,28489.6, 6,907.2062435937085,0.7002259,area,,,,,,,,,,,45642.74,51741.16,51333.63,49453.52,51094.832,62213.023,52593.926,54023.88,55869.664,50710.973,49763.81,46418.062,61003.746,64121.637,53767.547,57287.945,60184.324,56313.27,53748.93,61762.863,51367.324,51444.363,53460.652,58512.082,63208.918,60992.4,56538.473,52081.62, 2274,920.0440894725134,11.487729,area,,,,,,,,,,,4107.48,4090.2693,3020.9263,3224.2412,9880.504,49528.695,42444.535,33740.582,58381.99,10648.549,55783.703,58895.094,20922.215,72465.56,67589.02,50981.902,60989.684,74822.97,71051.664,38772.277,57336.246,58896.035,44889.016,54455.324,50207.91,69792.56,49331.336,65189.617, 2248,961.0455781529774,11.4938,area,,,,,,,,,,,18117.61,28464.451,44285.652,13383.183,119843.21,164987.2,172130.84,131418.17,205580.45,155463.98,188225.78,206838.27,135603.89,237127.5,224835.52,161140.81,186618.69,234872.75,278748.0,186084.67,266027.75,154877.58,158991.98,141526.38,295291.4,252367.45,145536.8,229382.06, nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114664536121014211 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114664536123016350 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114664536121013616 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114664536120017476 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114664536133021535 0ustar rootroot nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000114664536123014305 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114664536116016450 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114664536112016316 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000114664536126016561 0ustar rootroot nf_output/filesummary/0000755000000000000000000000000014664536240014146 5ustar rootrootnf_output/filesummary/summaryresult.tsv0000644000000000000000000002312614664536240017644 0ustar rootrootFilename Vendor Model MS1s MS2s 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_13_pellet-pH5p5-anaerobic-MT123_A__083.mzML Thermo Fisher Scientific Q Exactive 2386 4770 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_14_pellet-pH5p5-anaerobic-MT123_B__011.mzML Thermo Fisher Scientific Q Exactive 2418 4835 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_21_pellet-pH7p5-anaerobic-MT123_C__050.mzML Thermo Fisher Scientific Q Exactive 2412 4823 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_9_pellet-pH7p5-aerobic-MT123_C__086.mzML Thermo Fisher Scientific Q Exactive 2387 4773 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_22_pellet-pH7p5-anaerobic-MT123_D__099.mzML Thermo Fisher Scientific Q Exactive 2341 4681 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_25_ExCtrl-NA-NA-NA_A__054.mzML Thermo Fisher Scientific Q Exactive 2347 4692 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_4_pellet-pH5p5-aerobic-MT123_D__017.mzML Thermo Fisher Scientific Q Exactive 2415 4829 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_7_pellet-pH7p5-aerobic-MT123_A__035.mzML Thermo Fisher Scientific Q Exactive 2416 4830 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_2_pellet-pH5p5-aerobic-MT123_B__033.mzML Thermo Fisher Scientific Q Exactive 2372 4742 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_0_QC-SDM89-SOPv4_IR03__006.mzML Thermo Fisher Scientific Q Exactive 2407 4813 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_12_pellet-pH7p5-aerobic-MT123_F__044.mzML Thermo Fisher Scientific Q Exactive 2420 4838 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_8_pellet-pH7p5-aerobic-MT123_B__027.mzML Thermo Fisher Scientific Q Exactive 2360 4720 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_23_pellet-pH7p5-anaerobic-MT123_E__047.mzML Thermo Fisher Scientific Q Exactive 2409 4818 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_15_pellet-pH5p5-anaerobic-MT123_C__089.mzML Thermo Fisher Scientific Q Exactive 2384 4767 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_19_pellet-pH7p5-anaerobic-MT123_A__081.mzML Thermo Fisher Scientific Q Exactive 2342 4682 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_3_pellet-pH5p5-aerobic-MT123_C__024.mzML Thermo Fisher Scientific Q Exactive 2358 4714 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_6_pellet-pH5p5-aerobic-MT123_F__095.mzML Thermo Fisher Scientific Q Exactive 2389 4777 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_24_pellet-pH7p5-anaerobic-MT123_F__093.mzML Thermo Fisher Scientific Q Exactive 2343 4685 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_16_pellet-pH5p5-anaerobic-MT123_D__060.mzML Thermo Fisher Scientific Q Exactive 2362 4723 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_17_pellet-pH5p5-anaerobic-MT123_E__072.mzML Thermo Fisher Scientific Q Exactive 2343 4685 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_20_pellet-pH7p5-anaerobic-MT123_B__021.mzML Thermo Fisher Scientific Q Exactive 2363 4724 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_11_pellet-pH7p5-aerobic-MT123_E__030.mzML Thermo Fisher Scientific Q Exactive 2363 4726 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_10_pellet-pH7p5-aerobic-MT123_D__014.mzML Thermo Fisher Scientific Q Exactive 2419 4838 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_25_ExCtrl-NA-NA-NA_A__053.mzML Thermo Fisher Scientific Q Exactive 2402 4803 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_1_pellet-pH5p5-aerobic-MT123_A__065.mzML Thermo Fisher Scientific Q Exactive 2411 4820 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_15_pellet-pH5p5-anaerobic-MT123_C__090.mzML Thermo Fisher Scientific Q Exactive 2340 4678 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_18_pellet-pH5p5-anaerobic-MT123_F__069.mzML Thermo Fisher Scientific Q Exactive 2344 4686 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_5_pellet-pH5p5-aerobic-MT123_E__077.mzML Thermo Fisher Scientific Q Exactive 2391 4782 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_16_pellet-pH5p5-anaerobic-MT123_D__059.mzML Thermo Fisher Scientific Q Exactive 2410 4820 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_11_pellet-pH7p5-aerobic-MT123_E__029.mzML Thermo Fisher Scientific Q Exactive 2419 4836 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_27_ExCtrl-NA-NA-NA_C__039.mzML Thermo Fisher Scientific Q Exactive 2345 4689 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_20_pellet-pH7p5-anaerobic-MT123_B__020.mzML Thermo Fisher Scientific Q Exactive 2420 4838 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_17_pellet-pH5p5-anaerobic-MT123_E__071.mzML Thermo Fisher Scientific Q Exactive 2387 4773 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_12_pellet-pH7p5-aerobic-MT123_F__045.mzML Thermo Fisher Scientific Q Exactive 2368 4736 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_0_QC-SDM89-SOPv4_IR04__007.mzML Thermo Fisher Scientific Q Exactive 2339 4677 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_28_ExCtrl-NA-NA-NA_D__057.mzML Thermo Fisher Scientific Q Exactive 2342 4683 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_1_pellet-pH5p5-aerobic-MT123_A__066.mzML Thermo Fisher Scientific Q Exactive 2364 4728 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_26_ExCtrl-NA-NA-NA_B__062.mzML Thermo Fisher Scientific Q Exactive 2401 4800 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_4_pellet-pH5p5-aerobic-MT123_D__018.mzML Thermo Fisher Scientific Q Exactive 2360 4719 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_23_pellet-pH7p5-anaerobic-MT123_E__048.mzML Thermo Fisher Scientific Q Exactive 2360 4719 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_18_pellet-pH5p5-anaerobic-MT123_F__068.mzML Thermo Fisher Scientific Q Exactive 2395 4789 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_8_pellet-pH7p5-aerobic-MT123_B__026.mzML Thermo Fisher Scientific Q Exactive 2415 4829 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_26_ExCtrl-NA-NA-NA_B__063.mzML Thermo Fisher Scientific Q Exactive 2343 4684 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_14_pellet-pH5p5-anaerobic-MT123_B__012.mzML Thermo Fisher Scientific Q Exactive 2355 4708 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_6_pellet-pH5p5-aerobic-MT123_F__096.mzML Thermo Fisher Scientific Q Exactive 2346 4691 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_22_pellet-pH7p5-anaerobic-MT123_D__098.mzML Thermo Fisher Scientific Q Exactive 2382 4762 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_21_pellet-pH7p5-anaerobic-MT123_C__051.mzML Thermo Fisher Scientific Q Exactive 2368 4735 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_5_pellet-pH5p5-aerobic-MT123_E__078.mzML Thermo Fisher Scientific Q Exactive 2350 4698 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_24_pellet-pH7p5-anaerobic-MT123_F__092.mzML Thermo Fisher Scientific Q Exactive 2384 4767 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_27_ExCtrl-NA-NA-NA_C__038.mzML Thermo Fisher Scientific Q Exactive 2401 4800 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_10_pellet-pH7p5-aerobic-MT123_D__015.mzML Thermo Fisher Scientific Q Exactive 2361 4721 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_19_pellet-pH7p5-anaerobic-MT123_A__080.mzML Thermo Fisher Scientific Q Exactive 2385 4769 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_7_pellet-pH7p5-aerobic-MT123_A__036.mzML Thermo Fisher Scientific Q Exactive 2362 4722 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_2_pellet-pH5p5-aerobic-MT123_B__032.mzML Thermo Fisher Scientific Q Exactive 2422 4843 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_13_pellet-pH5p5-anaerobic-MT123_A__084.mzML Thermo Fisher Scientific Q Exactive 2341 4680 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_28_ExCtrl-NA-NA-NA_D__056.mzML Thermo Fisher Scientific Q Exactive 2402 4802 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_POS_MS2_3_pellet-pH5p5-aerobic-MT123_C__023.mzML Thermo Fisher Scientific Q Exactive 2414 4826 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_9_pellet-pH7p5-aerobic-MT123_C__087.mzML Thermo Fisher Scientific Q Exactive 2340 4680 nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114664536116016612 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114664536122014161 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114664536113016415 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114664536114017102 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114664536134014761 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114664536124016510 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114664536115016040 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114664536117014046 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114664536112015025 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000114664536215013642 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114664536114014304 0ustar rootroot nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114664536117017211 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114664536121016155 0ustar rootroot nf_output/networking/0000755000000000000000000000000014664536640014004 5ustar rootrootnf_output/networking/network_singletons.graphml0000644000000000000000000071410514664536640021326 0ustar rootroot 110261.09433333336 84971.49500000001 210794.455 138768.385 101437.0275 154.0302 6.02 6.02 0 14 316294.47500000003 406294.325 0.0 286714.9716666667 314311.0833333333 747.517 4.32 4.32 0 1 Massbank:LQB00627 PG 34:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17- 88906.98466666666 134347.52833333335 143547.2075 121219.32166666668 89282.69099999999 311.1683 1.52 1.52 0 3 41094.263 53219.91033333334 3610.7292 53022.80466666666 57162.52 920.0441 11.49 11.49 0 7 175253.30833333332 173751.23333333334 206054.3225 168164.98500000002 132846.9883333333 311.1682 1.28 1.28 0 3 3212805.3000000003 3459993.25 690851.7625 3918683.1666666665 3844387.4166666665 551.0316 11.49 11.49 0 7 380164.445 401128.13833333337 1428.6059575 471591.88833333337 457827.655 163.0763 1.12 1.12 0 4 331748.58 338634.3166666667 271313.095 283405.64 324138.7316666667 467.1282 0.73 0.73 0 7 236882.625 167334.48 0.0 212919.77 172959.9183333333 483.2725 6.95 6.95 0 1 PG(16:0/0:0); [M-H]- C22H44O9P1 nan nan 139775.02 0.0 0.0 105970.78066666667 16.616426666666666 742.3147 7.03 7.03 0 3 4647714.850000001 299.9722333333333 242.39746 15610557.833333334 2320.884161666667 417.1369 7.15 7.15 0 3 94429.0505 18883.394 0.0 63114.355833333335 34598.385 728.523 4.44 4.44 0 1 PE(17:1/18:1); [M-H]- C40H75N1O8P1 nan nan 228102.87666666665 231007.2766666667 205913.2225 206008.96333333332 219555.07833333337 425.1179 0.75 0.75 0 7 5735.105366666667 192664.465 0.0 5904.801050000001 146971.995 844.6079 6.08 6.08 0 9 797299.3883333333 721357.8783333334 507656.795 658733.43 532621.3133333334 158.9389 14.18 14.18 0 2 103766.85016666669 112577.94416666668 87381.089 91365.315 101645.39900000002 523.1319 0.72 0.72 0 7 85288.38500000001 82159.986 42773.11 116661.83066666666 57030.62316666666 281.2482 0.76 0.76 0 3 416891.2083333333 432131.2416666667 83447.704 264288.515 280072.13333333336 165.0406 0.76 0.76 0 8 227779.09 192098.6233333333 0.0 88039.07333333332 100273.28 728.5229 0.84 0.84 0 1 51874.33733333333 81321.60483333333 0.0 20066.605916666667 32936.98333333333 714.507 1.19 1.19 0 1 PE(16:1/18:1); [M-H]- C39H73N1O8P1 nan nan 214912.24416666667 386101.4583333333 0.0 0.0 0.0 641.47 5.36 5.36 0 3 199860.81333333327 200505.2683333333 169065.465 171224.67666666667 196942.395 531.1406 0.72 0.72 0 7 121961.91566666664 166419.635 0.0 106924.78166666666 94245.3685 773.5329 4.24 4.24 0 1 Massbank:LQB00647 PG 36:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18- 38386.75716666667 83674.59633333333 0.0 18006.072333333334 50560.781333333325 901.531 8.06 8.06 0 1 122913757.46666664 130552359.33333331 64104781.5 160294067.33333334 165429765.0 141.0169 11.49 11.49 0 7 81923.7285 63699.32316666667 0.0 70327.60116666667 60582.10816666667 483.2726 6.7 6.7 0 1 PG(16:0/0:0); [M-H]- C22H44O9P1 nan nan 630639.195 1268439.7816666665 2616.230175 230123.885 458746.2933333334 103.04 2.44 2.44 0 7 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 615937.5366666666 672247.6466666666 134189.995 745481.0100000001 710355.23 797.0404 11.49 11.49 0 7 33325.8805 401617.59 0.0 39567.52733333333 384758.5333333334 818.5925 6.16 6.16 0 9 190532.97 199607.79166666663 165884.21 168898.84999999998 186136.64 715.1695 0.71 0.71 0 7 134822.415 121159.545 0.0 118070.57583333337 125385.025 805.5864 6.01 6.01 0 12 1240736.816666667 1265177.3433333335 257014.0825 1486287.3416666668 1444767.3 715.0376 11.49 11.49 0 7 2238064.1166666667 2306564.233333334 1910865.9 2647280.4333333336 2579376.6333333333 196.9758 16.78 16.78 0 16 271253.63 322176.0933333333 0.0 100157.495 168749.82600000003 478.2932 7.34 7.34 0 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 1405944.8233333332 1416818.8416666668 497629.4875 822969.3233333332 830944.2666666667 239.0594 0.77 0.77 0 8 77428.47433333333 81621.45416666668 85765.85 88924.08899999999 88974.45066666666 311.1684 19.48 19.48 0 3 322811.95 382135.7966666667 0.0 360391.07666666666 405426.9066666667 712.5477 5.99 5.99 0 9 143421.59833333333 148381.59166666667 146667.635 149610.65166666664 144069.64833333332 361.1869 0.77 0.77 0 13 108379.5575 111209.65833333334 97840.555 99528.06333333334 106752.42166666668 489.13 0.74 0.74 0 7 6420343.25 6326636.75 6482464.75 6382691.75 6387540.416666667 229.964 1.11 1.11 0 6 196073.85166666668 314560.1583333334 0.0 118711.69666666668 149300.84083333332 714.5074 0.87 0.87 0 1 Massbank:LQB00571 PE 34:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- 239234.3716666667 349578.04833333334 0.0 164194.03333333335 236939.1533333333 688.4916 0.87 0.87 0 1 PE(16:0/16:1); [M-H]- C37H71N1O8P1 nan nan 213309.2225 478539.19166666665 321457.6475 272939.602 180806.68166666667 265.1474 1.0 1.0 0 3 zinniol COc1c(C)c(OCC=C(C)C)cc(CO)c1CO InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 1481729.75 1467465.03 353.097975 1360954.54 1519949.15 688.4928 4.52 4.52 0 1 PE(16:0/16:1); [M-H]- C37H71N1O8P1 nan nan 253275.83833333332 238637.75666666665 302892.495 258215.69 252361.69166666665 232.975 0.84 0.84 0 7 58431.4404 4154816.0833333335 97.589125 72869.8825 5291366.95 389.1055 6.31 6.31 0 9 Alfa_hydroxy_hippuric_acid C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) 53626.24366666667 15539.622 0.0 23826.682166666666 9892.387166666667 464.2773 6.24 6.24 0 1 108522.18 99785.12833333333 0.0 112340.20516666668 71565.57083333333 509.2876 6.87 6.87 0 1 PG(18:1/0:0); [M-H]- C24H46O9P1 nan nan 87656173.66666667 280275.6105 416360.40925 216405580.0 1621898.45 208.0646 7.15 7.15 0 3 6559416.083333333 6488503.166666667 6653602.75 6559147.916666667 6533685.666666667 227.9663 1.11 1.11 0 6 40987.020833333336 62030.91533333333 93243.86625 63099.33433333334 44442.593833333325 325.1837 0.94 0.94 0 3 89753.67316666666 86343.18000000001 142621.0675 114859.914 105453.60883333336 138.0222 2.93 2.93 0 11 3279557.833333333 5072361.333333333 49.94507125 2375763.1666666665 3616455.8166666655 450.2624 8.05 8.05 0 1 PE(16:1/0:0); [M-H]- C21H41N1O7P1 nan nan 77767.44016666665 1698.4345050000002 1461.651125 340175.895 585.4247683333333 210.0438 8.49 8.49 0 3 237706.74833333335 236918.71 217327.40250000003 218078.65666666665 224073.21833333332 361.1053 0.76 0.76 0 13 94047.9265 98096.4825 82036.795 82707.47733333333 88257.31000000001 525.111 0.74 0.74 0 7 28805.818 7698.215766666667 0.0 13909.005083333332 3293.871133333333 466.2933 6.17 6.17 0 1 96189.25393333333 205.20725 113.38815 328606.765 1242.502298333333 208.073 7.14 7.14 0 3 120063.45066666669 203234.15166666664 0.0 33636.77708333333 375544.555 639.5311 7.0 7.0 0 12 368490.3616666666 654196.9 507598.5475 478336.1133333333 385876.2866666666 283.2639 0.76 0.76 0 3 44928.3875 56899.07500000001 0.0 22558.709666666666 25471.91876666667 686.4758 0.87 0.87 0 1 PE(16:1/16:1); [M-H]- C37H69N1O8P1 nan nan 150738.80883333334 27180.341333333334 0.0 81607.80466666666 70940.8815 464.2774 7.85 7.85 0 1 PE(17:1/0:0); [M-H]- C22H43N1O7P1 nan nan 3241213.766666667 2481416.3666666667 5946052.25 3948207.1 2909264.9500000007 155.0272 6.02 6.02 0 14 825713.5433333333 982218.185 0.0 606216.0616666666 633821.8983333333 745.5027 4.29 4.29 0 1 PG(16:1/18:1); [M-H]- C40H74O10P1 nan nan 59727.8685 0.0 0.0 96121.21266666667 34.94154833333334 742.3147 7.22 7.22 0 3 2898124.1 1525416.003333333 1182758.4575 599346.0066666667 575259.1766666666 112.9856 1.74 1.74 0 2 58299.77533333333 95566.925 0.0 63539.226 63656.25633333335 742.5388 4.37 4.37 0 1 Massbank:LQB00594 PE 36:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18- 166573.86500000002 102509.73333333334 0.0 103093.5 94810.952 621.5205 6.1 6.1 0 12 2131461.45 2347044.8000000003 0.0 946249.8066666666 1269965.3933333333 478.2937 7.83 7.83 0 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 230609.78000000003 204160.015 0.0 169422.00166666668 162006.28 481.2566 6.75 6.75 0 1 PG(16:1/0:0); [M-H]- C22H42O9P1 nan nan 4725066.866666666 1924131.55 19550.29875 2452660.3166666664 814511.2866666667 146.0458 15.79 15.79 0 2 L-glutamic acid CollisionEnergy:102040 N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" 1232450.0933333335 946801.0083333332 0.0 948361.7483333334 853174.1933333334 623.5365 6.15 6.15 0 12 569240.385 559296.3383333333 792033.0475 628724.1833333335 737963.7883333334 606.1258 5.1 5.1 0 9 376568.07833333337 282642.5966666667 0.0 201.07095333333336 348.7726083333334 802.5387 7.44 7.44 0 3 562281.0816666667 127003.344 0.0 323456.6049999999 188455.69666666668 464.2774 7.96 7.96 0 1 PE(17:1/0:0); [M-H]- C22H43N1O7P1 nan nan 74269.94499999999 44829.980500000005 11505.5356 79610.28166666666 26451.11 253.217 0.77 0.77 0 3 3444.623133333333 112185.87166666666 0.0 4279.865016666667 50424.503 515.1672 17.0 17.0 0 15 229929.2433333333 90845.133 71.151975 48122.5245 23711.147666666668 617.199 16.96 16.96 0 15 104573.16666666669 34729.942500000005 0.0 64313.42916666667 49476.98483333333 595.5049 6.25 6.25 0 12 99849.02566666668 36383.49816666666 0.0 39547.23433333333 26163.748666666663 742.5385 0.85 0.85 0 1 205159.71333333332 96717.749 0.0 74793.36899999999 57882.363333333335 492.3089 6.47 6.47 0 1 135737.03216666667 103825.3675 82822.408 50520.545166666656 52077.16449999999 229.9641 0.83 0.83 0 6 166894.46566666666 535516.8566666666 28696.20125 69422.46883333333 108838.97166666666 157.0504 1.48 1.48 0 2 212102.0816666667 216726.3683333333 11203.8345 374806.77333333326 318683.97000000003 250.1445 0.74 0.74 0 3 26205.63426666667 85251.08833333333 42324.4835 74121.81666666667 25691.11206666667 307.1581 1.59 1.59 0 5 132734.3233333333 136926.39500000002 116884.009 117497.67933333332 129081.38583333332 779.1816 0.7 0.7 0 7 24748.22055 80098.816 39850.79525 66402.90956666665 20608.17483333333 307.158 1.35 1.35 0 5 394946.1133333333 300482.27 0.0 127226.04333333332 268459.10000000003 452.2781 7.4 7.4 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 93551.771 99577.6325 85337.9325 84740.32849999999 89667.22333333333 589.1237 0.74 0.74 0 7 1342947.6333333333 1272456.5333333334 1540211.2999999998 1274881.05 1157485.566666667 158.9389 1.13 1.13 0 2 225875.35166666663 237446.4566666667 189972.115 195816.15166666664 218074.53333333333 587.1446 0.71 0.71 0 7 5723440.833333333 5978842.833333333 1259256.85 6937564.2 7126875.666666667 469.0285 11.49 11.49 0 7 205839.945 180470.075 0.0 142785.12 150666.88166666665 702.5073 3.31 3.31 0 1 PE(16:0/17:1); [M-H]- C38H73N1O8P1 nan nan 227780.22333333336 250182.98333333337 0.0 158464.64500000002 331252.51166666666 665.5469 6.83 6.83 0 12 149250.60166666668 160844.98666666666 135182.74599999998 149690.93166666667 151416.53333333333 251.0508 1.03 1.03 0 10 291786.88499999995 414707.39166666666 1675.055995 163525.76833333334 105404.81933333332 188.0562 14.93 14.93 0 2 N-ACETYL-DL-GLUTAMIC ACID O=C(N[C@H](C(=O)O)CCC(=O)O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 89595.8835 95926.48583333334 72568.6925 77349.66666666667 84151.71416666666 565.1425 0.72 0.72 0 7 276078.4683333333 43342.98866666667 0.0 251308.6516666667 27200.446333333337 686.5317 6.15 6.15 0 9 16622093.333333334 16749934.833333334 6007983.25 18603534.83333333 20933558.33333333 223.0196 11.49 11.49 0 7 86819.5635 92755.36933333334 77875.75875000001 78375.96166666666 87677.60166666668 843.1938 0.7 0.7 0 7 284919.48233333335 394467.51833333337 144004.45 182497.1691666667 162565.0625 137.0355 1.65 1.65 0 2 UROCANATE OC(=O)\\C=C\\C1=CNC=N1 "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" 264531.875 42002.62466666666 0.0 186381.41333333333 84055.66533333334 702.5073 4.55 4.55 0 1 PE(16:0/17:1); [M-H]- C38H73N1O8P1 nan nan 117653.92516666668 19091.05783333333 0.0 50614.44916666666 21822.31233333333 478.2932 6.6 6.6 0 1 78793.43133333333 95179.06 0.0 30338.577833333333 44005.87283333333 536.1725 16.92 16.92 0 15 158640.8866666667 228351.87666666668 0.0 179336.24666666667 202041.77 716.5225 4.47 4.47 0 1 Massbank:LQB00175 PE 34:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17- 8815.985616666667 226588.66666666663 28.17543 9530.901766666668 57680.893833333335 596.1938 17.03 17.03 0 15 134191.045 115605.80133333332 144488.6325 141348.9533333333 118261.88533333334 131.0493 1.19 1.19 0 11 374985.7733333334 291152.16000000003 0.0 308443.4083333333 261212.38333333333 481.2566 7.01 7.01 0 1 PG(16:1/0:0); [M-H]- C22H42O9P1 nan nan 242629.325 261598.96666666665 213051.3325 217160.0816666667 239830.045 651.1572 0.71 0.71 0 7 373163.32666666666 375010.4749999999 78474.2125 420916.82666666666 450453.18333333335 879.0431 11.49 11.49 0 7 403318.7933333333 448423.9366666667 570644.7775000001 489228.4983333333 449675.3916666666 224.9707 17.15 17.15 0 16 35665.495833333334 36039.95383333333 37759.71875 36098.52183333333 36251.017 325.1838 19.48 19.48 0 3 501792.6 625065.1933333334 449460.1025 554531.4316666666 474861.2966666667 255.2327 0.77 0.77 0 3 11278227.333333334 12195570.333333334 2700715.275 13480174.166666666 13716560.833333334 387.0259 11.49 11.49 0 7 47762.444500000005 41460.19833333333 1074.01689 43488.94083333333 43496.838 163.0763 0.84 0.84 0 4 244343.2483333333 130768.164 0.0 107463.64733333334 93336.40266666666 466.2934 6.59 6.59 0 1 1874993.116666667 2015322.2833333327 391466.32000000007 2283501.466666667 2344276.283333333 633.0346 11.49 11.49 0 7 100545.0145 93835.436 68874.90125 76631.65883333332 78774.6425 251.0509 0.83 0.83 0 10 137642.55916666667 118482.40433333332 0.0 80047.07633333335 79936.97583333333 728.5229 3.23 3.23 0 1 72677.60016666666 75409.80983333333 65031.41975 66071.38333333335 69542.16533333334 717.1485 0.73 0.73 0 7 603845.4783333334 628420.1666666667 531889.105 616859.9183333333 576314.6200000001 211.0101 0.87 0.87 0 7 1790853.6166666665 1970772.0833333333 53.261445 1404262.3566666667 1741850.7166666668 719.4877 4.37 4.37 0 1 Massbank:LQB00238 PG 32:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- 331713.10500000004 252187.32166666663 27.9412675 138539.25333333333 159791.23666666666 702.5075 0.85 0.85 0 1 175354.4325 189471.6733333333 0.0 114278.27566666668 131851.63483333334 675.5674 5.89 5.89 0 12 30555.56333333333 39232.308 2631.63585 49366.18983333333 62403.10916666667 756.0386 11.49 11.49 0 7 183193.5433333333 192210.20333333328 166343.1275 178673.76499999998 182321.62666666668 187.0384 1.03 1.03 0 10 5330782.283333333 5528641.916666667 5262386.325 5562523.166666667 5616579.583333333 426.9674 1.19 1.19 0 3 275127.8483333333 217017.34166666665 0.0 140418.43916666668 133231.14433333336 464.2776 6.67 6.67 0 1 1645535.3833333335 1623765.3833333335 1958078.425 1752118.4666666666 1728305.0166666666 416.1446 14.18 14.18 0 9 20551599.666666668 20817233.0 5756252.125 23946097.33333333 24276668.666666668 305.0227 11.49 11.49 0 7 85149.765 89106.71583333332 77359.73250000001 79047.47499999999 82448.03749999999 653.1363 0.73 0.73 0 7 79102.84283333334 103568.33266666668 90121.2925 77885.85483333333 58597.55483333333 325.1838 1.46 1.46 0 3 306146.78833333333 318469.08666666667 323240.49 333402.87666666665 341082.3166666667 211.0102 1.13 1.13 0 7 1905634.1833333336 1817993.8666666665 2603057.5 2104217.95 2116440.5666666664 543.1306 5.09 5.09 0 9 121494.5395 109051.95183333335 90043.52625 53359.364166666666 52633.03116666666 227.9663 0.83 0.83 0 6 105049.56566666666 70842.59116666667 53325.2185 73412.50183333333 35920.17733333333 117.0193 11.2 11.2 0 2 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid OC(=O)CCC(O)=O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 1539497.1333333335 852510.0100000001 189707.4 847002.2233333333 383551.2266666666 117.0193 9.29 9.29 0 2 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid C(CC(=O)O)C(=O)O 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H 25993.70133333333 24252.006500000003 48525.39025 33973.8135 16603.886500000004 311.1682 0.93 0.93 0 3 70746.6695 81571.565 0.0 47402.20816666667 44329.92433333333 686.4761 4.5 4.5 0 1 PE(16:1/16:1); [M-H]- C37H69N1O8P1 nan nan 89262.17433333334 93804.05766666667 87648.9825 85500.50833333333 93013.19466666668 595.1532 0.72 0.72 0 7 122287.11416666664 115804.08583333332 141157.601 106195.945 97020.50166666666 283.2639 19.48 19.48 0 3 15146568.0 16909416.166666668 836873.3200000001 12073194.666666666 12880626.0 156.9907 9.9 9.9 0 7 185809.4633333333 1307.7041 277.59175 404490.827 5223.15745 208.0748 7.16 7.16 0 3 390296.43333333335 580586.8983333333 67.0743485 355339.95166666666 430615.945 714.5078 4.43 4.43 0 1 Massbank:LQB00571 PE 34:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- 2325733.1333333333 2496126.8166666664 49.86495125 1535092.5833333333 2081890.666666667 649.5531 6.0 6.0 0 12 887887.4283333333 813243.2766666667 1142328.35 673811.19 502957.2783333333 158.9389 0.75 0.75 0 2 585704.1849999999 928371.46 0.0 317817.28833333333 476873.25 452.2781 7.81 7.81 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 13722864.5 14318364.0 16071244.75 15394393.833333334 13493894.0 426.9674 0.94 0.94 0 3 178137.37999999998 166131.25166666668 275527.625 208948.75333333333 204546.565 815.1987 5.1 5.1 0 9 45255.66716666667 38187.97183333334 35476.871750000006 33565.359 53357.67633333334 132.0512 1.19 1.19 0 3 58262.374 66021.88283333332 5376.2189 79881.97033333333 86174.0715 838.0413 11.49 11.49 0 7 168184.1516666667 172942.165 26062.724 214844.17833333332 216283.0266666667 961.0456 11.49 11.49 0 7 456534.54 784019.415 0.0 269995.4766666667 457035.8583333333 450.2625 7.58 7.58 0 1 PE(16:1/0:0); [M-H]- C21H41N1O7P1 nan nan 137974.53666666665 200357.74166666667 215010.78500000003 160161.06999999998 129407.469 325.1837 1.2 1.2 0 3 Dodecylbenzenesulfonic acid CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)" 2998255.966666667 3580997.283333333 66.93965 1836960.7333333332 2391108.033333333 452.2783 7.97 7.97 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 5812728.333333333 5216916.083333333 8484121.625 6960785.916666667 6395961.5 139.0193 2.93 2.93 0 11 71164.924 14408.405066666666 0.0 35362.63658333333 18006.957416666668 742.5385 3.24 3.24 0 1 120787.91666666669 257854.42166666663 169667.83000000002 160578.16266666667 110874.1325 265.1474 1.19 1.19 0 3 Massbank:AU406656 Lauryl sulfate|dodecyl hydrogen sulfate|(Dodecyloxy)sulfonic acid|Dodecyl sulfate CCCCCCCCCCCCOS(=O)(=O)O 1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) 313547.33166666667 811.9806666666667 1473.04575 771777.87 3723.6437 210.0684 7.16 7.16 0 3 184102.13083333333 208927.63 22084.7045 221845.27 251100.9533333333 233.1544 0.74 0.74 0 3 37948.77916666667 22485.556116666663 315.6655625 15587.868666666667 5556.288333333333 131.0825 14.96 14.96 0 -1 46914.10183333334 75077.06999999999 44775.1865 64765.95133333334 51960.70233333334 242.1758 1.13 1.13 0 -1 571628.174 18826.192016666668 155.448375 62617.816 14973.04 175.0357 15.32 15.32 0 -1 Ureidosuccinic acid - 40.0 eV C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) 74731.5705 148350.79666666666 0.0 66303.06550000001 58443.517166666665 606.0737 16.19 16.19 0 -1 UDP-GlcNAc CollisionEnergy:102040 CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O "InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1" 126509.82333333332 61233.237 0.0 6680.4918333333335 21768.02983333333 704.4868 5.24 5.24 0 -1 15256.811166666666 136667.59766666667 145.2851875 8475.355366666667 52234.94283333333 242.0779 6.55 6.55 0 -1 301754.7183333333 306605.88 332610.98 312816.01333333337 317256.0066666667 217.0026 8.57 8.57 0 -1 96406.94333333334 99857.34166666667 60338.86175 88416.92083333334 98018.28816666668 223.0196 1.98 1.98 0 -1 441209.3433333333 1348823.25 1055.6622 416733.6816666666 718668.09 116.0716 10.77 10.77 0 -1 726762.9766666667 851983.4033333333 1388.0447125 527016.5666666667 575273.3466666667 352.9445 9.89 9.89 0 -1 40507.5535 35839.12066666666 0.0 139577.68833333332 44013.93666666667 732.4812 8.11 8.11 0 -1 298104.74466666667 122096.86058333334 101558.58125 16732.96398333333 12676.50225 160.0249 15.47 15.47 0 -1 435150.50500000006 50564.30933333334 3748.601075 153480.91733333335 94018.06333333334 168.981 15.65 15.65 0 -1 250058.79666666663 99115.0045 1370.4960224999998 127861.89933333336 40428.2645 128.0352 15.79 15.79 0 -1 56665.69816666667 58341.52483333333 49542.7625 50745.763 57327.72466666667 907.2062 0.7 0.7 0 -1 98822.30733333336 93085.58333333331 107036.6985 87098.15149999999 79031.56916666667 255.2327 19.48 19.48 0 -1 15741.772833333336 18764.3065 10341.27575 32399.58633333333 14982.0165 241.217 0.77 0.77 0 -1 54042.58816666666 52889.064666666665 60699.395375 76481.97583333333 29606.7175 283.2638 7.31 7.31 0 -1 98513.03216666666 215018.44 179.2639625 98637.71 371067.03 304.0783 1.51 1.51 0 -1 -0.997 0 0.7885 0 1273 1274 14 Cosine 0.7885 264.245 264 0.7688 0 1167 1404 1 Cosine 0.7688 26.016 26 0.8477 0 1167 1162 1 Cosine 0.8477 -2.014 -2 0.8834 0 1167 1165 1 Cosine 0.8834 4.978 4 0.7811 0 1167 1169 1 Cosine 0.7811 28.029 28 0.9011 0 1167 1171 1 Cosine 0.9011 30.995 30 0.7779 0 1167 1180 1 Cosine 0.7779 238.229 238 0.818 0 1167 1395 1 Cosine 0.818 27.904 27 0.8541 0 991 2711 3 Cosine 0.8541 -0.0 0 0.9161 0 991 2713 3 Cosine 0.9161 -14.016 -14 0.8708 0 991 2707 3 Cosine 0.8708 14.015 14 0.871 0 991 549 3 Cosine 0.871 14.015 14 0.8824 0 991 911 3 Cosine 0.8824 -27.904 -27 0.8482 0 991 427 3 Cosine 0.8482 -55.936 -55 0.8392 0 991 449 3 Cosine 0.8392 -57.951 -57 0.8458 0 991 455 3 Cosine 0.8458 -0.0 0 0.9178 0 991 933 3 Cosine 0.9178 14.016 14 0.8344 0 991 981 3 Cosine 0.8344 -205.007 -205 0.7916 0 2274 2245 7 Cosine 0.7916 -82.003 -82 0.9746 0 2274 2254 7 Cosine 0.9746 -164.006 -164 0.7402 0 2274 2225 7 Cosine 0.7402 -287.01 -287 0.7422 0 2274 2238 7 Cosine 0.7422 -123.004 -123 0.8664 0 2274 2233 7 Cosine 0.8664 -41.001 -41 0.9192 0 2274 2242 7 Cosine 0.9192 41.001 41 0.9579 0 2274 2248 7 Cosine 0.9579 -0.0 0 0.9894 0 933 2713 3 Cosine 0.9894 -14.016 -14 0.9496 0 933 2707 3 Cosine 0.9496 103.095 103 0.8367 0 933 1551 3 Cosine 0.8367 14.015 14 0.9514 0 933 549 3 Cosine 0.9514 14.015 14 0.9584 0 933 911 3 Cosine 0.9584 -27.904 -27 0.8961 0 933 427 3 Cosine 0.8961 0.0 0 0.8661 0 933 464 3 Cosine 0.8661 -14.016 -14 0.9067 0 933 981 3 Cosine 0.9067 164.006 164 0.9507 0 2246 2245 7 Cosine 0.9507 -287.01 -287 0.7332 0 2246 2254 7 Cosine 0.7332 82.003 82 0.9753 0 2246 2238 7 Cosine 0.9753 -82.003 -82 0.9693 0 2246 2244 7 Cosine 0.9693 328.012 328 0.7619 0 2246 2250 7 Cosine 0.7619 -246.009 -246 0.8243 0 2246 2243 7 Cosine 0.8243 -164.006 -164 0.9096 0 2246 2240 7 Cosine 0.9096 246.009 246 0.8569 0 2246 2233 7 Cosine 0.8569 -410.014 -410 0.8516 0 2246 2248 7 Cosine 0.8516 328.011 328 0.8932 0 2246 2242 7 Cosine 0.8932 0.0 0 0.8534 0 622 350 4 Cosine 0.8534 42.01 42 0.9677 0 77 121 7 Cosine 0.9677 256.118 256 0.944 0 77 436 7 Cosine 0.944 64.012 64 0.9832 0 77 62 7 Cosine 0.9832 128.025 128 0.882 0 77 42 7 Cosine 0.882 56.004 56 0.9049 0 77 54 7 Cosine 0.9049 -22.002 -22 0.9314 0 77 106 7 Cosine 0.9314 256.118 256 0.9676 0 77 737 7 Cosine 0.9676 364.088 364 0.9191 0 77 1051 7 Cosine 0.9191 310.138 310 0.9489 0 77 2055 7 Cosine 0.9489 326.111 326 0.9605 0 77 2216 7 Cosine 0.9605 -16.979 -16 0.8133 0 1404 1305 1 Cosine 0.8133 -16.979 -16 0.8965 0 1404 1384 1 Cosine 0.8965 0.0 0 0.776 0 1404 1389 1 Cosine 0.776 -2.016 -2 0.908 0 1404 1390 1 Cosine 0.908 26.015 26 0.9393 0 1404 1395 1 Cosine 0.9393 2.016 2 0.9359 0 1404 1415 1 Cosine 0.9359 30.994 30 0.8901 0 1404 1636 1 Cosine 0.8901 30.994 30 0.8634 0 1404 1768 1 Cosine 0.8634 30.994 30 0.8974 0 1404 1784 1 Cosine 0.8974 0.0 0 0.8135 0 1416 1577 3 Cosine 0.8135 325.178 325 0.8354 0 1416 1536 3 Cosine 0.8354 534.24 534 0.8055 0 1416 1500 3 Cosine 0.8055 -325.178 -325 0.8364 0 1536 1577 3 Cosine 0.8364 -209.062 -209 0.968 0 1536 1500 3 Cosine 0.968 -209.072 -209 0.9857 0 1536 1525 3 Cosine 0.9857 209.064 209 0.9696 0 1536 1551 3 Cosine 0.9696 26.016 26 0.943 0 1176 1191 1 Cosine 0.943 -14.015 -14 0.9254 0 1176 1174 1 Cosine 0.9254 14.016 14 0.9163 0 1176 422 1 Cosine 0.9163 -14.016 -14 0.9134 0 1176 437 1 Cosine 0.9134 -14.016 -14 0.9188 0 1176 898 1 Cosine 0.9188 14.016 14 0.776 0 1176 1141 1 Cosine 0.776 14.016 14 0.8757 0 1176 1169 1 Cosine 0.8757 12.0 12 0.7647 0 1176 1180 1 Cosine 0.7647 264.246 264 0.8633 0 1176 1762 1 Cosine 0.8633 264.246 264 0.8427 0 1176 1781 1 Cosine 0.8427 170.035 170 0.8861 0 121 42 7 Cosine 0.8861 98.014 98 0.9366 0 121 54 7 Cosine 0.9366 106.023 106 0.9806 0 121 62 7 Cosine 0.9806 64.012 64 0.9475 0 121 106 7 Cosine 0.9475 214.108 214 0.9181 0 121 436 7 Cosine 0.9181 214.108 214 0.9404 0 121 737 7 Cosine 0.9404 322.078 322 0.9502 0 121 1051 7 Cosine 0.9502 268.127 268 0.9218 0 121 2055 7 Cosine 0.9218 284.101 284 0.9336 0 121 2216 7 Cosine 0.9336 455.502 455 0.9836 0 1277 1354 9 Cosine 0.9836 26.015 26 0.9789 0 1277 1300 9 Cosine 0.9789 -41.92 -41 0.8007 0 2435 1971 2 Cosine 0.8007 -41.92 -41 0.8924 0 2435 2132 2 Cosine 0.8924 0.0 0 0.9704 0 2435 755 2 Cosine 0.9704 0.0 0 0.9815 0 2435 128 2 Cosine 0.9815 64.013 64 0.8894 0 54 39 7 Cosine 0.8894 192.038 192 0.7773 0 54 13 7 Cosine 0.7773 -8.009 -8 0.9343 0 54 62 7 Cosine 0.9343 290.157 290 0.778 0 54 360 7 Cosine 0.778 128.025 128 0.8295 0 54 24 7 Cosine 0.8295 72.021 72 0.8709 0 54 42 7 Cosine 0.8709 34.002 34 0.9662 0 54 106 7 Cosine 0.9662 420.092 420 0.9202 0 54 1051 7 Cosine 0.9202 28.031 28 0.9515 0 428 455 3 Cosine 0.9515 2.016 2 0.9489 0 428 427 3 Cosine 0.9489 74.019 74 0.8665 0 240 175 8 Cosine 0.8665 14.015 14 0.9342 0 391 1174 1 Cosine 0.9342 26.015 26 0.9159 0 391 399 1 Cosine 0.9159 -14.016 -14 0.8916 0 391 422 1 Cosine 0.8916 14.016 14 0.9276 0 391 437 1 Cosine 0.9276 14.016 14 0.9111 0 391 898 1 Cosine 0.9111 0.0 0 0.9544 0 391 1140 1 Cosine 0.9544 26.016 26 0.9395 0 391 1145 1 Cosine 0.9395 -16.98 -16 0.8881 0 391 1165 1 Cosine 0.8881 -0.001 0 0.9639 0 898 1174 1 Cosine 0.9639 -26.015 -26 0.9106 0 898 444 1 Cosine 0.9106 0.0 0 0.9552 0 898 437 1 Cosine 0.9552 26.014 26 0.9127 0 898 1187 1 Cosine 0.9127 -14.016 -14 0.9228 0 898 1140 1 Cosine 0.9228 -30.996 -30 0.8904 0 898 1165 1 Cosine 0.8904 -28.032 -28 0.8664 0 898 1169 1 Cosine 0.8664 28.031 28 0.8647 0 898 1186 1 Cosine 0.8647 -376.323 -376 0.7182 0 1247 831 3 Cosine 0.7182 -376.323 -376 0.7147 0 1247 556 3 Cosine 0.7147 -161.069 -161 0.9115 0 1247 1656 3 Cosine 0.9115 320.131 320 0.9243 0 62 436 7 Cosine 0.9243 64.013 64 0.901 0 62 42 7 Cosine 0.901 42.011 42 0.9536 0 62 106 7 Cosine 0.9536 320.13 320 0.9472 0 62 737 7 Cosine 0.9472 428.101 428 0.9403 0 62 1051 7 Cosine 0.9403 374.15 374 0.9286 0 62 2055 7 Cosine 0.9286 390.124 390 0.9402 0 62 2216 7 Cosine 0.9402 281.224 281 0.9014 0 1162 1376 1 Cosine 0.9014 28.03 28 0.8421 0 1162 1165 1 Cosine 0.8421 30.994 30 0.8952 0 1162 1169 1 Cosine 0.8952 264.245 264 0.9214 0 1162 1395 1 Cosine 0.9214 -451.268 -451 0.9164 0 1795 1743 1 Cosine 0.9164 -451.269 -451 0.9197 0 1795 1794 1 Cosine 0.9197 69.993 69 0.9621 0 2216 436 7 Cosine 0.9621 91.958 91 0.7888 0 2216 360 7 Cosine 0.7888 -82.003 -82 0.8373 0 2216 2250 7 Cosine 0.8373 69.993 69 0.9904 0 2216 737 7 Cosine 0.9904 -37.977 -37 0.8853 0 2216 1051 7 Cosine 0.8853 15.974 15 0.9867 0 2216 2055 7 Cosine 0.9867 -16.979 -16 0.7602 0 1389 1384 1 Cosine 0.7602 -26.015 -26 0.7664 0 1389 1395 1 Cosine 0.7664 107.97 107 0.8713 0 1051 436 7 Cosine 0.8713 492.113 492 0.8622 0 1051 42 7 Cosine 0.8622 107.97 107 0.8915 0 1051 737 7 Cosine 0.8915 386.09 386 0.9314 0 1051 106 7 Cosine 0.9314 -53.951 -53 0.8726 0 1051 2055 7 Cosine 0.8726 82.003 82 0.9474 0 2233 2245 7 Cosine 0.9474 -41.001 -41 0.894 0 2233 2254 7 Cosine 0.894 -41.002 -41 0.7165 0 2233 2225 7 Cosine 0.7165 164.006 164 0.9181 0 2233 2238 7 Cosine 0.9181 328.012 328 0.8082 0 2233 2244 7 Cosine 0.8082 410.014 410 0.7661 0 2233 2240 7 Cosine 0.7661 -82.003 -82 0.9096 0 2233 2242 7 Cosine 0.9096 -164.005 -164 0.9088 0 2233 2248 7 Cosine 0.9088 -132.061 -132 0.8219 0 1300 1297 9 Cosine 0.8219 429.487 429 0.9826 0 1300 1354 9 Cosine 0.9826 128.025 128 0.9258 0 13 39 7 Cosine 0.9258 -1.979 -1 0.7697 0 13 84 7 Cosine 0.7697 128.024 128 0.7751 0 13 7 7 Cosine 0.7751 64.012 64 0.9564 0 13 10 7 Cosine 0.9564 64.012 64 0.9567 0 13 24 7 Cosine 0.9567 62.033 62 0.8204 0 13 92 7 Cosine 0.8204 226.039 226 0.7922 0 13 106 7 Cosine 0.7922 190.058 190 0.7334 0 13 115 7 Cosine 0.7334 -156.033 -156 0.9408 0 1267 1263 12 Cosine 0.9408 -82.003 -82 0.9631 0 2245 2238 7 Cosine 0.9631 -328.012 -328 0.831 0 2245 2240 7 Cosine 0.831 164.005 164 0.8764 0 2245 2242 7 Cosine 0.8764 -410.015 -410 0.7383 0 2245 2243 7 Cosine 0.7383 -246.009 -246 0.8703 0 2245 2244 7 Cosine 0.8703 -246.008 -246 0.8351 0 2245 2248 7 Cosine 0.8351 -123.004 -123 0.8284 0 2245 2254 7 Cosine 0.8284 -27.995 -27 0.7103 0 2595 2666 16 Cosine 0.7103 14.016 14 0.9339 0 1602 1376 1 Cosine 0.9339 28.031 28 0.9434 0 1602 1743 1 Cosine 0.9434 26.015 26 0.9351 0 1602 1636 1 Cosine 0.9351 14.016 14 0.9329 0 1602 1762 1 Cosine 0.9329 14.016 14 0.9252 0 1602 1781 1 Cosine 0.9252 264.246 264 0.9373 0 1602 1169 1 Cosine 0.9373 30.994 30 0.8901 0 1602 1395 1 Cosine 0.8901 -0.0 0 0.967 0 1602 1761 1 Cosine 0.967 26.015 26 0.9084 0 1602 1784 1 Cosine 0.9084 28.031 28 0.9187 0 1602 1794 1 Cosine 0.9187 -61.024 -61 0.8648 0 2713 104 3 Cosine 0.8648 -78.014 -78 0.8704 0 2713 116 3 Cosine 0.8704 -27.905 -27 0.8843 0 2713 427 3 Cosine 0.8843 -0.0 0 0.8798 0 2713 464 3 Cosine 0.8798 14.015 14 0.9417 0 2713 549 3 Cosine 0.9417 14.015 14 0.9395 0 2713 911 3 Cosine 0.9395 14.015 14 0.8877 0 2713 981 3 Cosine 0.8877 14.015 14 0.9647 0 2713 2707 3 Cosine 0.9647 -106.422 -106 0.7348 0 1261 1220 9 Cosine 0.7348 26.016 26 0.9515 0 1261 1297 9 Cosine 0.9515 296.403 296 0.8273 0 1261 2440 9 Cosine 0.8273 -0.082 0 0.9861 0 160 145 13 Cosine 0.9861 98.015 98 0.8965 0 106 39 7 Cosine 0.8965 256.155 256 0.7916 0 106 360 7 Cosine 0.7916 162.027 162 0.8435 0 106 24 7 Cosine 0.8435 106.023 106 0.8914 0 106 42 7 Cosine 0.8914 -1.998 -1 0.9341 0 696 287 6 Cosine 0.9341 0.0 0 0.9565 0 696 289 6 Cosine 0.9565 1.998 1 0.9849 0 696 697 6 Cosine 0.9849 -0.0 0 0.9826 0 437 1174 1 Cosine 0.9826 26.016 26 0.9231 0 437 444 1 Cosine 0.9231 -14.016 -14 0.9191 0 437 1140 1 Cosine 0.9191 -30.995 -30 0.9071 0 437 1165 1 Cosine 0.9071 -28.031 -28 0.8584 0 437 1169 1 Cosine 0.8584 26.015 26 0.921 0 437 1187 1 Cosine 0.921 -14.016 -14 0.9124 0 444 1191 1 Cosine 0.9124 -26.016 -26 0.9263 0 444 1174 1 Cosine 0.9263 14.016 14 0.9231 0 444 399 1 Cosine 0.9231 -14.016 -14 0.8936 0 444 1145 1 Cosine 0.8936 -30.996 -30 0.8919 0 444 1171 1 Cosine 0.8919 -0.001 0 0.9832 0 444 1187 1 Cosine 0.9832 0.0 0 0.9759 0 556 831 3 Cosine 0.9759 55.079 55 0.7143 0 556 1533 3 Cosine 0.7143 -537.391 -537 0.743 0 556 1656 3 Cosine 0.743 -14.015 -14 0.9154 0 1187 1191 1 Cosine 0.9154 26.015 26 0.926 0 1187 1174 1 Cosine 0.926 30.995 30 0.8912 0 1187 1171 1 Cosine 0.8912 14.015 14 0.9217 0 1187 399 1 Cosine 0.9217 14.015 14 0.8878 0 1187 1145 1 Cosine 0.8878 21.965 21 0.7833 0 360 436 7 Cosine 0.7833 21.965 21 0.7943 0 360 737 7 Cosine 0.7943 75.984 75 0.7782 0 360 2055 7 Cosine 0.7782 -28.032 -28 0.8768 0 1323 1376 1 Cosine 0.8768 -16.979 -16 0.8386 0 1323 1390 1 Cosine 0.8386 2.016 2 0.8786 0 1323 1305 1 Cosine 0.8786 222.199 222 0.8426 0 1323 439 1 Cosine 0.8426 222.199 222 0.9025 0 1323 1186 1 Cosine 0.9025 -2.016 -2 0.872 0 1323 1384 1 Cosine 0.872 -0.0 0 0.9022 0 1323 1388 1 Cosine 0.9022 -16.979 -16 0.8297 0 1323 1415 1 Cosine 0.8297 -16.979 -16 0.9247 0 1395 1376 1 Cosine 0.9247 -28.031 -28 0.9204 0 1395 1390 1 Cosine 0.9204 28.031 28 0.9619 0 1395 1415 1 Cosine 0.9619 233.251 233 0.8575 0 1395 1169 1 Cosine 0.8575 25.09 25 0.8649 0 1525 116 3 Cosine 0.8649 -0.008 0 0.9724 0 1525 1551 3 Cosine 0.9724 117.119 117 0.85 0 1525 911 3 Cosine 0.85 -2.004 -2 0.9568 0 1525 1533 3 Cosine 0.9568 0.01 0 0.9782 0 1525 1500 3 Cosine 0.9782 -1.979 -1 0.8763 0 1525 1822 3 Cosine 0.8763 45.152 45 0.8679 0 1525 455 3 Cosine 0.8679 42.08 42 0.8554 0 1525 104 3 Cosine 0.8554 47.168 47 0.8667 0 1525 449 3 Cosine 0.8667 0.0 0 0.9408 0 697 287 6 Cosine 0.9408 1.998 1 0.9711 0 697 289 6 Cosine 0.9711 -92.029 -92 0.8942 0 549 116 3 Cosine 0.8942 -0.0 0 0.9665 0 549 2707 3 Cosine 0.9665 -75.039 -75 0.8905 0 549 104 3 Cosine 0.8905 -41.92 -41 0.8941 0 549 427 3 Cosine 0.8941 -69.951 -69 0.8926 0 549 449 3 Cosine 0.8926 -14.015 -14 0.9068 0 549 464 3 Cosine 0.9068 0.0 0 0.942 0 549 911 3 Cosine 0.942 -0.997 0 0.8537 0 1124 1126 11 Cosine 0.8537 -6.973 -6 0.7421 0 1124 845 11 Cosine 0.7421 0.0 0 0.9709 0 1794 1743 1 Cosine 0.9709 2.016 2 0.9265 0 1794 1636 1 Cosine 0.9265 14.015 14 0.9456 0 1794 1762 1 Cosine 0.9456 14.015 14 0.9395 0 1794 1781 1 Cosine 0.9395 2.016 2 0.9393 0 1794 1784 1 Cosine 0.9393 14.015 14 0.9564 0 1794 1388 1 Cosine 0.9564 236.214 236 0.9256 0 1794 1186 1 Cosine 0.9256 28.031 28 0.9416 0 1794 1761 1 Cosine 0.9416 -1.971 -1 0.8621 0 1822 1551 3 Cosine 0.8621 0.025 0 0.7843 0 1822 1533 3 Cosine 0.7843 45.189 45 0.799 0 1822 449 3 Cosine 0.799 43.173 43 0.7999 0 1822 455 3 Cosine 0.7999 216.924 216 0.7648 0 1822 858 3 Cosine 0.7648 254.071 254 0.7038 0 115 10 7 Cosine 0.7038 126.046 126 0.7485 0 115 24 7 Cosine 0.7485 128.025 128 0.75 0 115 92 7 Cosine 0.75 -26.016 -26 0.868 0 1305 1376 1 Cosine 0.868 -12.0 -12 0.7134 0 1305 1382 1 Cosine 0.7134 -0.0 0 0.8605 0 1305 1384 1 Cosine 0.8605 2.016 2 0.8769 0 1305 1388 1 Cosine 0.8769 25.081 25 0.8494 0 1551 116 3 Cosine 0.8494 47.16 47 0.8558 0 1551 449 3 Cosine 0.8558 0.002 0 0.9575 0 1551 1500 3 Cosine 0.9575 1.995 1 0.9334 0 1551 1533 3 Cosine 0.9334 -18.011 -18 0.8022 0 1412 1285 12 Cosine 0.8022 -15.995 -15 0.9163 0 1412 1298 12 Cosine 0.9163 -44.026 -44 0.821 0 1412 1327 12 Cosine 0.821 26.016 26 0.8486 0 1412 1391 12 Cosine 0.8486 0.0 0 0.9929 0 427 2711 3 Cosine 0.9929 -41.92 -41 0.8956 0 427 2707 3 Cosine 0.8956 30.047 30 0.9608 0 427 455 3 Cosine 0.9608 -33.119 -33 0.9358 0 427 104 3 Cosine 0.9358 28.031 28 0.9499 0 427 449 3 Cosine 0.9499 205.219 205 0.8174 0 439 1390 1 Cosine 0.8174 222.198 222 0.8648 0 439 1388 1 Cosine 0.8648 -0.0 0 0.9196 0 439 1186 1 Cosine 0.9196 238.23 238 0.8756 0 1762 1191 1 Cosine 0.8756 -14.015 -14 0.9389 0 1762 1743 1 Cosine 0.9389 -11.999 -11 0.9376 0 1762 1636 1 Cosine 0.9376 11.999 11 0.9124 0 1762 1768 1 Cosine 0.9124 14.016 14 0.9502 0 1762 1761 1 Cosine 0.9502 0.0 0 0.9738 0 1762 1781 1 Cosine 0.9738 11.999 11 0.9414 0 1762 1784 1 Cosine 0.9414 30.995 30 0.9112 0 1165 1174 1 Cosine 0.9112 26.015 26 0.9128 0 1165 1171 1 Cosine 0.9128 264.246 264 0.8412 0 1165 1415 1 Cosine 0.8412 -16.98 -16 0.8738 0 1165 1140 1 Cosine 0.8738 -534.24 -534 0.8023 0 1577 1500 3 Cosine 0.8023 -4.034 -4 0.7871 0 1010 1971 2 Cosine 0.7871 44.065 44 0.7955 0 1010 980 2 Cosine 0.7955 24.05 24 0.8386 0 1010 1002 2 Cosine 0.8386 -33.06 -33 0.7722 0 1010 2542 2 Cosine 0.7722 250.23 250 0.8904 0 1169 1376 1 Cosine 0.8904 28.031 28 0.8739 0 1169 1174 1 Cosine 0.8739 264.245 264 0.9387 0 1169 1761 1 Cosine 0.9387 -44.026 -44 0.7495 0 1285 1391 12 Cosine 0.7495 26.016 26 0.929 0 1285 1327 12 Cosine 0.929 28.033 28 0.8303 0 1285 1263 12 Cosine 0.8303 -2.016 -2 0.8089 0 1285 1298 12 Cosine 0.8089 14.015 14 0.9328 0 1761 1376 1 Cosine 0.9328 -28.031 -28 0.9251 0 1761 1743 1 Cosine 0.9251 -26.016 -26 0.9204 0 1761 1636 1 Cosine 0.9204 26.016 26 0.9081 0 1761 1768 1 Cosine 0.9081 14.016 14 0.9413 0 1761 1781 1 Cosine 0.9413 26.015 26 0.9335 0 1761 1784 1 Cosine 0.9335 205.219 205 0.8737 0 1390 1186 1 Cosine 0.8737 -16.979 -16 0.9191 0 1390 1388 1 Cosine 0.9191 0.0 0 0.9603 0 1390 1415 1 Cosine 0.9603 -29.027 -29 0.8064 0 2542 1971 2 Cosine 0.8064 -9.01 -9 0.7285 0 2542 1002 2 Cosine 0.7285 42.01 42 0.736 0 2542 2470 2 Cosine 0.736 -42.01 -42 0.7235 0 1298 1391 12 Cosine 0.7235 28.032 28 0.8165 0 1298 1327 12 Cosine 0.8165 26.017 26 0.8828 0 1298 1263 12 Cosine 0.8828 -80.406 -80 0.7748 0 1220 1297 9 Cosine 0.7748 189.981 189 0.8682 0 1220 2440 9 Cosine 0.8682 -209.073 -209 0.8858 0 1220 1223 9 Cosine 0.8858 -537.391 -537 0.749 0 1656 831 3 Cosine 0.749 238.23 238 0.8634 0 1781 1191 1 Cosine 0.8634 -14.015 -14 0.9305 0 1781 1743 1 Cosine 0.9305 -11.999 -11 0.9296 0 1781 1636 1 Cosine 0.9296 -11.999 -11 0.9041 0 1781 1768 1 Cosine 0.9041 11.999 11 0.9325 0 1781 1784 1 Cosine 0.9325 -30.047 -30 0.9616 0 455 2711 3 Cosine 0.9616 2.016 2 0.9443 0 455 449 3 Cosine 0.9443 21.005 21 0.8639 0 2629 2615 15 Cosine 0.8639 102.032 102 0.7601 0 2629 2621 15 Cosine 0.7601 -81.027 -81 0.8265 0 2629 2634 15 Cosine 0.8265 -81.026 -81 0.8631 0 2621 2615 15 Cosine 0.8631 21.005 21 0.8663 0 2621 2634 15 Cosine 0.8663 54.048 54 0.8653 0 1327 1263 12 Cosine 0.8653 40.031 40 0.7342 0 422 1191 1 Cosine 0.7342 0.0 0 0.7785 0 422 1141 1 Cosine 0.7785 264.245 264 0.7535 0 422 1382 1 Cosine 0.7535 14.016 14 0.9019 0 422 1140 1 Cosine 0.9019 14.016 14 0.7963 0 1376 1382 1 Cosine 0.7963 26.016 26 0.9624 0 1376 1384 1 Cosine 0.9624 28.031 28 0.9587 0 1376 1388 1 Cosine 0.9587 -1.998 -1 0.9202 0 289 287 6 Cosine 0.9202 20.015 20 0.7218 0 980 1002 2 Cosine 0.7218 16.99 16 0.9303 0 104 116 3 Cosine 0.9303 -75.039 -75 0.885 0 104 2707 3 Cosine 0.885 -75.039 -75 0.8749 0 104 911 3 Cosine 0.8749 -5.088 -5 0.9391 0 104 449 3 Cosine 0.9391 118.093 118 0.9176 0 104 801 3 Cosine 0.9176 -0.0 0 0.8187 0 999 970 5 Cosine 0.8187 192.037 192 0.8825 0 10 39 7 Cosine 0.8825 62.033 62 0.788 0 10 84 7 Cosine 0.788 64.012 64 0.8001 0 10 7 7 Cosine 0.8001 128.024 128 0.9277 0 10 24 7 Cosine 0.9277 126.045 126 0.8251 0 10 92 7 Cosine 0.8251 2.016 2 0.9401 0 1636 1743 1 Cosine 0.9401 14.015 14 0.9203 0 1636 1384 1 Cosine 0.9203 0.0 0 0.9293 0 1636 1768 1 Cosine 0.9293 -0.0 0 0.9682 0 1636 1784 1 Cosine 0.9682 64.013 64 0.7517 0 101 92 7 Cosine 0.7517 41.92 41 0.7924 0 755 1971 2 Cosine 0.7924 41.92 41 0.8754 0 755 2132 2 Cosine 0.8754 0.0 0 0.9823 0 755 128 2 Cosine 0.9823 64.013 64 0.9605 0 39 24 7 Cosine 0.9605 -8.009 -8 0.7887 0 39 42 7 Cosine 0.7887 164.006 164 0.9066 0 2244 2238 7 Cosine 0.9066 -82.003 -82 0.9408 0 2244 2240 7 Cosine 0.9408 410.015 410 0.8091 0 2244 2242 7 Cosine 0.8091 -164.006 -164 0.8814 0 2244 2243 7 Cosine 0.8814 -492.017 -492 0.7615 0 2244 2248 7 Cosine 0.7615 246.009 246 0.8334 0 2244 2250 7 Cosine 0.8334 -16.98 -16 0.8592 0 1145 1171 1 Cosine 0.8592 0.0 0 0.9288 0 1145 399 1 Cosine 0.9288 26.016 26 0.9682 0 1145 1140 1 Cosine 0.9682 10.021 10 0.8266 0 1391 1254 12 Cosine 0.8266 -15.994 -15 0.8947 0 1391 1263 12 Cosine 0.8947 0.0 0 0.9596 0 607 264 10 Cosine 0.9596 -87.994 -87 0.7192 0 65 92 7 Cosine 0.7192 270.387 270 0.8678 0 1297 2440 9 Cosine 0.8678 -12.01 -12 0.7782 0 2250 436 7 Cosine 0.7782 -12.009 -12 0.7963 0 2250 737 7 Cosine 0.7963 -66.029 -66 0.7794 0 2250 2055 7 Cosine 0.7794 164.006 164 0.9056 0 2250 2240 7 Cosine 0.9056 20.016 20 0.7437 0 1002 1971 2 Cosine 0.7437 14.015 14 0.7917 0 1191 1180 1 Cosine 0.7917 12.0 12 0.7922 0 1382 1384 1 Cosine 0.7922 -60.021 -60 0.776 0 2615 2634 15 Cosine 0.776 238.231 238 0.8416 0 1415 1171 1 Cosine 0.8416 205.219 205 0.8638 0 1415 1186 1 Cosine 0.8638 -16.979 -16 0.9212 0 1415 1388 1 Cosine 0.9212 -1.979 -1 0.809 0 24 92 7 Cosine 0.809 41.002 41 0.9457 0 2242 2254 7 Cosine 0.9457 -123.005 -123 0.7519 0 2242 2225 7 Cosine 0.7519 -246.008 -246 0.9055 0 2242 2238 7 Cosine 0.9055 -492.017 -492 0.7607 0 2242 2240 7 Cosine 0.7607 -82.003 -82 0.9484 0 2242 2248 7 Cosine 0.9484 -92.029 -92 0.8907 0 2707 116 3 Cosine 0.8907 -14.016 -14 0.8994 0 2707 464 3 Cosine 0.8994 -0.0 0 0.9452 0 2707 911 3 Cosine 0.9452 -28.031 -28 0.9536 0 449 2711 3 Cosine 0.9536 -22.078 -22 0.9334 0 449 116 3 Cosine 0.9334 246.009 246 0.8702 0 2240 2238 7 Cosine 0.8702 82.003 82 0.9558 0 2240 2243 7 Cosine 0.9558 -574.02 -574 0.7417 0 2240 2248 7 Cosine 0.7417 14.015 14 0.8969 0 1384 1768 1 Cosine 0.8969 2.016 2 0.9591 0 1384 1388 1 Cosine 0.9591 14.015 14 0.9245 0 1384 1784 1 Cosine 0.9245 -205.007 -205 0.7819 0 2238 2254 7 Cosine 0.7819 328.012 328 0.7792 0 2238 2243 7 Cosine 0.7792 -328.011 -328 0.8674 0 2238 2248 7 Cosine 0.8674 64.012 64 0.7013 0 264 613 10 Cosine 0.7013 14.015 14 0.9293 0 1140 1174 1 Cosine 0.9293 -26.015 -26 0.9101 0 1140 399 1 Cosine 0.9101 64.012 64 0.8426 0 84 92 7 Cosine 0.8426 -0.0 0 0.9744 0 436 737 7 Cosine 0.9744 54.019 54 0.9475 0 436 2055 7 Cosine 0.9475 -16.98 -16 0.8923 0 1171 399 1 Cosine 0.8923 26.014 26 0.8845 0 1254 1263 12 Cosine 0.8845 -82.003 -82 0.7665 0 2225 2254 7 Cosine 0.7665 -205.007 -205 0.7597 0 2225 2248 7 Cosine 0.7597 0.0 0 0.9769 0 858 539 3 Cosine 0.9769 14.015 14 0.9456 0 1388 1743 1 Cosine 0.9456 222.198 222 0.9276 0 1388 1186 1 Cosine 0.9276 -0.0 0 0.9026 0 981 911 3 Cosine 0.9026 54.019 54 0.9783 0 737 2055 7 Cosine 0.9783 -272.068 -272 0.9249 0 1219 1223 9 Cosine 0.9249 0.0 0 0.7861 0 2132 1971 2 Cosine 0.7861 41.92 41 0.8932 0 2132 128 2 Cosine 0.8932 41.92 41 0.804 0 1971 128 2 Cosine 0.804 -14.015 -14 0.8408 0 464 911 3 Cosine 0.8408 179.117 179 0.8232 0 464 801 3 Cosine 0.8232 28.032 28 0.8674 0 1186 1174 1 Cosine 0.8674 236.214 236 0.9344 0 1186 1743 1 Cosine 0.9344 25.08 25 0.8473 0 1500 116 3 Cosine 0.8473 -1.994 -1 0.9445 0 1500 1533 3 Cosine 0.9445 -0.0 0 0.9586 0 1768 1784 1 Cosine 0.9586 123.004 123 0.9813 0 2254 2248 7 Cosine 0.9813 -2.016 -2 0.9179 0 1743 1784 1 Cosine 0.9179 -92.029 -92 0.8811 0 911 116 3 Cosine 0.8811 nf_output/networking/merged_pairs.tsv0000644000000000000000000006550714664536207017217 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 7 10 64.012 0.000 0.8001 0.3636 1 7 13 128.024 0.000 0.7751 0.3567 1 7 24 192.037 0.000 0.7400 0.3273 1 10 13 64.012 0.000 0.9564 0.8824 1 10 24 128.024 0.000 0.9277 0.8501 1 10 39 192.037 0.000 0.8825 0.7762 1 10 54 256.050 0.000 0.7169 0.3695 1 10 84 62.033 0.000 0.7880 0.5910 1 10 92 126.045 0.000 0.8251 0.7050 1 10 106 290.052 0.000 0.7352 0.4415 1 10 115 254.071 0.000 0.7038 0.4887 1 13 24 64.012 0.000 0.9567 0.8674 1 13 39 128.025 0.000 0.9258 0.8012 1 13 54 192.038 0.000 0.7773 0.3967 1 13 62 184.029 0.000 0.7261 0.4337 1 13 84 -1.979 0.000 0.7697 0.5910 1 13 92 62.033 0.000 0.8204 0.7235 1 13 106 226.039 0.000 0.7922 0.4613 1 13 115 190.058 0.000 0.7334 0.5255 1 13 121 290.052 0.000 0.7240 0.3948 1 13 1051 612.130 0.000 0.7368 0.3340 1 24 39 64.013 0.000 0.9605 0.8578 1 24 42 56.004 0.000 0.7270 0.3554 1 24 54 128.025 0.000 0.8295 0.4398 1 24 62 120.017 0.000 0.7909 0.4804 1 24 77 184.029 0.000 0.7477 0.4847 1 24 84 -65.991 0.000 0.7280 0.5658 1 24 92 -1.979 0.000 0.8090 0.7235 1 24 106 162.027 0.000 0.8435 0.5070 1 24 115 126.046 0.000 0.7485 0.5255 1 24 121 226.039 0.000 0.7881 0.4443 1 24 1051 548.117 0.000 0.7897 0.3717 1 39 42 -8.009 0.000 0.7887 0.4272 1 39 54 64.013 0.000 0.8894 0.5222 1 39 62 56.004 0.000 0.8625 0.5700 1 39 77 120.016 0.000 0.8246 0.5712 1 39 92 -65.992 0.000 0.7539 0.6525 1 39 106 98.015 0.000 0.8965 0.5895 1 39 115 62.034 0.000 0.7493 0.5040 1 39 121 162.027 0.000 0.8573 0.5348 1 39 360 354.170 0.000 0.7193 0.4165 1 39 436 376.134 0.000 0.7520 0.3245 1 39 737 376.134 0.000 0.7670 0.3245 1 39 1051 484.105 0.000 0.8434 0.4422 1 39 2055 430.154 0.000 0.7459 0.2996 1 39 2216 446.128 0.000 0.7564 0.2996 1 42 54 72.021 0.000 0.8709 0.5627 1 42 62 64.013 0.000 0.9010 0.6233 1 42 77 128.025 0.000 0.8820 0.6233 1 42 106 106.023 0.000 0.8914 0.6233 1 42 121 170.035 0.000 0.8861 0.5627 1 42 1051 492.113 0.000 0.8622 0.5011 1 54 62 -8.009 0.000 0.9343 0.7709 1 54 77 56.004 0.000 0.9049 0.7272 1 54 106 34.002 0.000 0.9662 0.8129 1 54 121 98.014 0.000 0.9366 0.7688 1 54 360 290.157 0.000 0.7780 0.4651 1 54 1051 420.092 0.000 0.9202 0.7233 1 62 77 64.012 0.000 0.9832 0.9142 1 62 106 42.011 0.000 0.9536 0.8538 1 62 121 106.023 0.000 0.9806 0.8998 1 62 360 298.166 0.000 0.8150 0.5260 1 62 436 320.131 0.000 0.9243 0.6307 1 62 737 320.130 0.000 0.9472 0.6307 1 62 1051 428.101 0.000 0.9403 0.7939 1 62 2055 374.150 0.000 0.9286 0.6307 1 62 2216 390.124 0.000 0.9402 0.6307 1 62 2250 308.121 0.000 0.7599 0.6099 1 65 92 -87.994 0.000 0.7192 0.4646 1 77 106 -22.002 0.000 0.9314 0.8623 1 77 121 42.010 0.000 0.9677 0.8618 1 77 160 105.941 0.000 0.7124 0.6348 1 77 360 234.153 0.000 0.8032 0.5260 1 77 436 256.118 0.000 0.9440 0.6679 1 77 737 256.118 0.000 0.9676 0.6679 1 77 1051 364.088 0.000 0.9191 0.7791 1 77 2055 310.138 0.000 0.9489 0.6679 1 77 2216 326.111 0.000 0.9605 0.6679 1 77 2250 244.109 0.000 0.7762 0.6099 1 84 92 64.012 0.000 0.8426 0.6327 1 92 101 64.013 0.000 0.7517 0.3935 1 92 115 128.025 0.000 0.7500 0.5917 1 104 116 16.990 0.000 0.9303 0.5884 1 104 427 -33.119 0.000 0.9358 0.5445 1 104 449 -5.088 0.000 0.9391 0.6106 1 104 464 -61.024 0.000 0.8261 0.4426 1 104 549 -75.039 0.000 0.8905 0.5523 1 104 801 118.093 0.000 0.9176 0.5150 1 104 831 -15.003 0.000 0.7649 0.5100 1 104 911 -75.039 0.000 0.8749 0.4999 1 104 991 -61.024 0.000 0.8341 0.2354 1 104 1126 111.125 0.000 0.7149 0.3649 1 104 1525 42.080 0.000 0.8554 0.5261 1 104 1822 40.101 0.000 0.7865 0.2536 1 104 2121 134.073 0.000 0.7477 0.3005 1 104 2707 -75.039 0.000 0.8850 0.5457 1 104 2713 -61.024 0.000 0.8648 0.5076 1 106 121 64.012 0.000 0.9475 0.8095 1 106 360 256.155 0.000 0.7916 0.4651 1 106 1051 386.090 0.000 0.9314 0.6974 1 116 449 -22.078 0.000 0.9334 0.6555 1 116 464 -78.014 0.000 0.8228 0.4044 1 116 549 -92.029 0.000 0.8942 0.6669 1 116 911 -92.029 0.000 0.8811 0.5070 1 116 991 -78.014 0.000 0.8322 0.2204 1 116 1126 94.135 0.000 0.7217 0.3865 1 116 1500 25.080 0.000 0.8473 0.4017 1 116 1525 25.090 0.000 0.8649 0.5617 1 116 1551 25.081 0.000 0.8494 0.3710 1 116 1822 23.111 0.000 0.7895 0.2536 1 116 2707 -92.029 0.000 0.8907 0.6682 1 116 2713 -78.014 0.000 0.8704 0.5275 1 121 360 192.143 0.000 0.8323 0.5715 1 121 436 214.108 0.000 0.9181 0.6277 1 121 737 214.108 0.000 0.9404 0.6277 1 121 1051 322.078 0.000 0.9502 0.8048 1 121 2055 268.127 0.000 0.9218 0.6277 1 121 2216 284.101 0.000 0.9336 0.6277 1 121 2250 202.098 0.000 0.7546 0.6099 1 128 755 0.000 0.000 0.9823 0.9262 1 128 1971 41.920 0.000 0.8040 0.6701 1 128 2132 41.920 0.000 0.8932 0.4421 1 128 2435 0.000 0.000 0.9815 0.8323 1 145 160 -0.082 0.000 0.9861 0.9306 1 145 436 150.095 0.000 0.7448 0.6120 1 145 737 150.095 0.000 0.7016 0.3644 1 145 2216 220.088 0.000 0.7004 0.3858 1 175 240 74.019 0.000 0.8665 0.6556 1 264 607 0.000 0.000 0.9596 0.9042 1 264 613 64.012 0.000 0.7013 0.5966 1 287 289 -1.998 0.000 0.9202 0.4195 1 287 696 -1.998 0.000 0.9341 0.4605 1 287 697 0.000 0.000 0.9408 0.4280 1 289 696 0.000 0.000 0.9565 0.6498 1 289 697 1.998 0.000 0.9711 0.7330 1 350 622 0.000 0.000 0.8534 0.7451 1 360 436 21.965 0.000 0.7833 0.4453 1 360 737 21.965 0.000 0.7943 0.4159 1 360 1051 129.935 0.000 0.8201 0.5260 1 360 2055 75.984 0.000 0.7782 0.4159 1 360 2216 91.958 0.000 0.7888 0.4159 1 391 399 26.015 0.000 0.9159 0.5832 1 391 422 -14.016 0.000 0.8916 0.5593 1 391 437 14.016 0.000 0.9276 0.6735 1 391 439 42.047 0.000 0.7779 0.4194 1 391 444 40.031 0.000 0.7594 0.4288 1 391 898 14.016 0.000 0.9111 0.5759 1 391 1140 0.000 0.000 0.9544 0.6500 1 391 1141 -14.016 0.000 0.7456 0.2483 1 391 1145 26.016 0.000 0.9395 0.6010 1 391 1165 -16.980 0.000 0.8881 0.6177 1 391 1171 9.035 0.000 0.7392 0.3589 1 391 1174 14.015 0.000 0.9342 0.7073 1 391 1186 42.047 0.000 0.8118 0.4155 1 391 1187 40.030 0.000 0.7597 0.4128 1 391 1323 264.246 0.000 0.7774 0.3874 1 391 1388 264.245 0.000 0.8365 0.4468 1 391 1390 247.266 0.000 0.7643 0.4034 1 391 1415 247.266 0.000 0.7696 0.4034 1 391 1743 278.260 0.000 0.8176 0.4337 1 391 1794 278.260 0.000 0.8071 0.4736 1 399 437 -12.000 0.000 0.7841 0.5146 1 399 439 16.032 0.000 0.7650 0.3505 1 399 444 14.016 0.000 0.9231 0.6487 1 399 898 -12.000 0.000 0.7606 0.3578 1 399 1140 -26.015 0.000 0.9101 0.4909 1 399 1145 0.000 0.000 0.9288 0.5328 1 399 1165 -42.995 0.000 0.7515 0.4281 1 399 1171 -16.980 0.000 0.8923 0.5688 1 399 1174 -12.000 0.000 0.7883 0.4803 1 399 1186 16.031 0.000 0.8147 0.3505 1 399 1187 14.015 0.000 0.9217 0.6349 1 399 1323 238.230 0.000 0.7879 0.3387 1 399 1388 238.230 0.000 0.8524 0.4122 1 399 1390 221.251 0.000 0.7866 0.3723 1 399 1415 221.251 0.000 0.7900 0.3655 1 399 1743 252.245 0.000 0.8208 0.3773 1 399 1794 252.245 0.000 0.8162 0.4401 1 422 1140 14.016 0.000 0.9019 0.5765 1 422 1141 0.000 0.000 0.7785 0.2719 1 422 1176 14.016 0.000 0.9163 0.6132 1 422 1191 40.031 0.000 0.7342 0.3957 1 422 1382 264.245 0.000 0.7535 0.2638 1 422 1762 278.261 0.000 0.7914 0.4134 1 422 1781 278.261 0.000 0.7762 0.3957 1 427 428 2.016 0.000 0.9489 0.6191 1 427 449 28.031 0.000 0.9499 0.7350 1 427 455 30.047 0.000 0.9608 0.7569 1 427 464 -27.904 0.000 0.8254 0.3813 1 427 549 -41.920 0.000 0.8941 0.6258 1 427 933 -27.904 0.000 0.8961 0.5789 1 427 991 -27.904 0.000 0.8482 0.2385 1 427 2707 -41.920 0.000 0.8956 0.6849 1 427 2711 0.000 0.000 0.9929 0.8626 1 427 2713 -27.905 0.000 0.8843 0.5606 1 428 455 28.031 0.000 0.9515 0.6191 1 428 1602 -197.045 0.000 0.7809 0.3695 1 436 737 -0.000 0.000 0.9744 0.7490 1 436 1051 107.970 0.000 0.8713 0.5724 1 436 2055 54.019 0.000 0.9475 0.6998 1 436 2216 69.993 0.000 0.9621 0.6998 1 436 2250 -12.010 0.000 0.7782 0.6099 1 437 439 28.032 0.000 0.7958 0.4237 1 437 444 26.016 0.000 0.9231 0.5975 1 437 898 0.000 0.000 0.9552 0.6417 1 437 1140 -14.016 0.000 0.9191 0.5591 1 437 1145 12.000 0.000 0.7552 0.3956 1 437 1165 -30.995 0.000 0.9071 0.6547 1 437 1169 -28.031 0.000 0.8584 0.4549 1 437 1171 -4.980 0.000 0.7610 0.4297 1 437 1174 -0.000 0.000 0.9826 0.7973 1 437 1176 -14.016 0.000 0.9134 0.5557 1 437 1180 -2.015 0.000 0.7528 0.2908 1 437 1186 28.031 0.000 0.8485 0.4542 1 437 1187 26.015 0.000 0.9210 0.5759 1 437 1323 250.230 0.000 0.7893 0.3780 1 437 1388 250.230 0.000 0.8257 0.4142 1 437 1390 233.251 0.000 0.7875 0.4142 1 437 1415 233.251 0.000 0.7924 0.4142 1 437 1743 264.245 0.000 0.8472 0.4776 1 437 1794 264.245 0.000 0.8511 0.5383 1 439 444 -2.016 0.000 0.7979 0.4196 1 439 898 -28.031 0.000 0.8120 0.4366 1 439 1140 -42.047 0.000 0.8026 0.4228 1 439 1145 -16.031 0.000 0.7619 0.3669 1 439 1165 -59.027 0.000 0.7492 0.3697 1 439 1171 -33.012 0.000 0.7491 0.3109 1 439 1174 -28.032 0.000 0.8108 0.4384 1 439 1186 -0.000 0.000 0.9196 0.4882 1 439 1187 -2.017 0.000 0.7991 0.4261 1 439 1323 222.199 0.000 0.8426 0.3669 1 439 1388 222.198 0.000 0.8648 0.3847 1 439 1390 205.219 0.000 0.8174 0.3847 1 439 1415 205.219 0.000 0.8118 0.3699 1 439 1743 236.213 0.000 0.8786 0.4059 1 439 1794 236.213 0.000 0.8634 0.4207 1 444 898 -26.015 0.000 0.9106 0.4720 1 444 1140 -40.031 0.000 0.7536 0.3340 1 444 1145 -14.016 0.000 0.8936 0.4590 1 444 1165 -57.011 0.000 0.7581 0.4387 1 444 1171 -30.996 0.000 0.8919 0.5864 1 444 1174 -26.016 0.000 0.9263 0.5467 1 444 1180 -28.031 0.000 0.7634 0.2827 1 444 1186 2.016 0.000 0.8398 0.3837 1 444 1187 -0.001 0.000 0.9832 0.8897 1 444 1191 -14.016 0.000 0.9124 0.4644 1 444 1323 224.214 0.000 0.7799 0.3157 1 444 1388 224.214 0.000 0.8182 0.3523 1 444 1390 207.235 0.000 0.7845 0.3612 1 444 1415 207.235 0.000 0.7889 0.3612 1 444 1743 238.229 0.000 0.8391 0.4052 1 444 1794 238.229 0.000 0.8481 0.4837 1 445 449 -14.016 0.000 0.7106 0.3096 1 449 455 2.016 0.000 0.9443 0.6537 1 449 549 -69.951 0.000 0.8926 0.6388 1 449 831 -9.915 0.000 0.7726 0.5100 1 449 991 -55.936 0.000 0.8392 0.2228 1 449 1126 116.213 0.000 0.7237 0.3649 1 449 1525 47.168 0.000 0.8667 0.5261 1 449 1551 47.160 0.000 0.8558 0.3696 1 449 1636 -197.045 0.000 0.7910 0.3830 1 449 1822 45.189 0.000 0.7990 0.2658 1 449 2711 -28.031 0.000 0.9536 0.6652 1 455 991 -57.951 0.000 0.8458 0.2228 1 455 1525 45.152 0.000 0.8679 0.4925 1 455 1743 -197.046 0.000 0.7891 0.4118 1 455 1794 -197.045 0.000 0.7002 0.2932 1 455 1822 43.173 0.000 0.7999 0.2477 1 455 2711 -30.047 0.000 0.9616 0.6537 1 464 549 -14.015 0.000 0.9068 0.5514 1 464 801 179.117 0.000 0.8232 0.3546 1 464 911 -14.015 0.000 0.8408 0.3969 1 464 933 0.000 0.000 0.8661 0.4618 1 464 991 -0.000 0.000 0.8058 0.2966 1 464 1525 103.104 0.000 0.7510 0.3578 1 464 2707 -14.016 0.000 0.8994 0.5033 1 464 2713 -0.000 0.000 0.8798 0.5033 1 539 858 0.000 0.000 0.9769 0.7544 1 539 1525 218.903 0.000 0.7931 0.3962 1 539 1551 218.894 0.000 0.7820 0.3962 1 539 1822 216.924 0.000 0.7535 0.3738 1 549 556 60.036 0.000 0.7469 0.5398 1 549 911 0.000 0.000 0.9420 0.6538 1 549 933 14.015 0.000 0.9514 0.7522 1 549 991 14.015 0.000 0.8710 0.2841 1 549 1525 117.119 0.000 0.8294 0.5361 1 549 1822 115.140 0.000 0.7580 0.2536 1 549 2121 209.112 0.000 0.7296 0.3183 1 549 2707 -0.000 0.000 0.9665 0.8576 1 549 2713 14.015 0.000 0.9417 0.7079 1 556 831 0.000 0.000 0.9759 0.8654 1 556 911 -60.036 0.000 0.7334 0.4976 1 556 933 -46.021 0.000 0.7391 0.5294 1 556 1247 -376.323 0.000 0.7147 0.3744 1 556 1525 57.083 0.000 0.7353 0.5294 1 556 1533 55.079 0.000 0.7143 0.4770 1 556 1551 57.074 0.000 0.7363 0.5048 1 556 1656 -537.391 0.000 0.7430 0.3197 1 556 2713 -46.021 0.000 0.7260 0.5121 1 696 697 1.998 0.000 0.9849 0.6899 1 737 1051 107.970 0.000 0.8915 0.5724 1 737 2055 54.019 0.000 0.9783 0.7588 1 737 2216 69.993 0.000 0.9904 0.8914 1 737 2250 -12.009 0.000 0.7963 0.6099 1 755 1971 41.920 0.000 0.7924 0.6466 1 755 2132 41.920 0.000 0.8754 0.4309 1 755 2435 0.000 0.000 0.9704 0.8077 1 831 911 -60.036 0.000 0.7327 0.4976 1 831 933 -46.021 0.000 0.7372 0.5225 1 831 1247 -376.323 0.000 0.7182 0.4019 1 831 1525 57.083 0.000 0.7390 0.5225 1 831 1533 55.079 0.000 0.7058 0.4381 1 831 1551 57.074 0.000 0.7331 0.4828 1 831 1656 -537.391 0.000 0.7490 0.3377 1 831 2713 -46.021 0.000 0.7233 0.5121 1 845 1124 -6.973 0.000 0.7421 0.5571 1 858 1525 218.903 0.000 0.8101 0.5399 1 858 1551 218.894 0.000 0.7941 0.5172 1 858 1822 216.924 0.000 0.7648 0.3738 1 898 1140 -14.016 0.000 0.9228 0.7258 1 898 1145 12.000 0.000 0.7484 0.5197 1 898 1162 -59.026 0.000 0.7025 0.5565 1 898 1165 -30.996 0.000 0.8904 0.4843 1 898 1169 -28.032 0.000 0.8664 0.5728 1 898 1171 -4.981 0.000 0.7562 0.3195 1 898 1174 -0.001 0.000 0.9639 0.7771 1 898 1176 -14.016 0.000 0.9188 0.7033 1 898 1180 -2.016 0.000 0.7476 0.2370 1 898 1186 28.031 0.000 0.8647 0.5953 1 898 1187 26.014 0.000 0.9127 0.4670 1 898 1323 250.230 0.000 0.8131 0.5197 1 898 1388 250.229 0.000 0.8304 0.5197 1 898 1390 233.250 0.000 0.7897 0.5197 1 898 1415 233.250 0.000 0.7890 0.4972 1 898 1743 264.245 0.000 0.8545 0.5920 1 898 1794 264.245 0.000 0.8509 0.6356 1 911 933 14.015 0.000 0.9584 0.7267 1 911 981 -0.000 0.000 0.9026 0.3784 1 911 991 14.015 0.000 0.8824 0.3308 1 911 1525 117.119 0.000 0.8500 0.5799 1 911 1533 115.115 0.000 0.8240 0.5278 1 911 1551 117.111 0.000 0.8382 0.5048 1 911 1822 115.140 0.000 0.7697 0.3165 1 911 2121 209.112 0.000 0.7158 0.2974 1 911 2707 -0.000 0.000 0.9452 0.6915 1 911 2713 14.015 0.000 0.9395 0.7267 1 933 981 -14.016 0.000 0.9067 0.3751 1 933 991 -0.000 0.000 0.9178 0.3862 1 933 1525 103.104 0.000 0.8429 0.5733 1 933 1533 101.100 0.000 0.8105 0.4381 1 933 1551 103.095 0.000 0.8367 0.4828 1 933 1822 101.124 0.000 0.7736 0.3165 1 933 2707 -14.016 0.000 0.9496 0.7522 1 933 2713 -0.000 0.000 0.9894 0.9487 1 970 999 -0.000 0.000 0.8187 0.2922 1 980 1002 20.015 0.000 0.7218 0.2332 1 980 1010 44.065 0.000 0.7955 0.2301 1 981 991 14.016 0.000 0.8344 0.2994 1 981 2713 14.015 0.000 0.8877 0.3751 1 991 1525 103.104 0.000 0.7990 0.2625 1 991 1533 101.100 0.000 0.7617 0.2207 1 991 1551 103.095 0.000 0.7904 0.2463 1 991 1822 101.125 0.000 0.7283 0.2356 1 991 2707 -14.016 0.000 0.8708 0.2816 1 991 2711 27.904 0.000 0.8541 0.2228 1 991 2713 -0.000 0.000 0.9161 0.3987 1 1002 1010 24.050 0.000 0.8386 0.4083 1 1002 1971 20.016 0.000 0.7437 0.4539 1 1002 2542 -9.010 0.000 0.7285 0.3745 1 1010 1971 -4.034 0.000 0.7871 0.4718 1 1010 2542 -33.060 0.000 0.7722 0.4560 1 1051 2055 -53.951 0.000 0.8726 0.5724 1 1051 2216 -37.977 0.000 0.8853 0.5724 1 1051 2250 -119.980 0.000 0.7158 0.5724 1 1124 1126 -0.997 0.000 0.8537 0.6555 1 1140 1141 -14.016 0.000 0.7572 0.2434 1 1140 1145 26.016 0.000 0.9682 0.8604 1 1140 1165 -16.980 0.000 0.8738 0.4731 1 1140 1171 9.035 0.000 0.7446 0.3032 1 1140 1174 14.015 0.000 0.9293 0.6866 1 1140 1176 -0.000 0.000 0.7317 0.7398 1 1140 1186 42.047 0.000 0.8322 0.5889 1 1140 1187 40.030 0.000 0.7603 0.3436 1 1140 1323 264.246 0.000 0.8005 0.5594 1 1140 1388 264.245 0.000 0.8588 0.6387 1 1140 1390 247.266 0.000 0.7802 0.5594 1 1140 1415 247.266 0.000 0.7810 0.5329 1 1140 1743 278.260 0.000 0.8100 0.5329 1 1140 1794 278.260 0.000 0.7929 0.5138 1 1141 1176 14.016 0.000 0.7760 0.2655 1 1145 1165 -42.995 0.000 0.7177 0.3456 1 1145 1171 -16.980 0.000 0.8592 0.3963 1 1145 1174 -12.000 0.000 0.7651 0.4907 1 1145 1176 -26.016 0.000 0.7273 0.6232 1 1145 1186 16.031 0.000 0.8122 0.5822 1 1145 1187 14.015 0.000 0.8878 0.4570 1 1145 1323 238.230 0.000 0.7895 0.5822 1 1145 1388 238.230 0.000 0.8437 0.6615 1 1145 1390 221.251 0.000 0.7686 0.5822 1 1145 1415 221.251 0.000 0.7695 0.5597 1 1145 1743 252.245 0.000 0.8002 0.5597 1 1145 1794 252.245 0.000 0.7812 0.5138 1 1162 1165 28.030 0.000 0.8421 0.4539 1 1162 1167 26.016 0.000 0.8477 0.6665 1 1162 1169 30.994 0.000 0.8952 0.6164 1 1162 1376 281.224 0.000 0.9014 0.7248 1 1162 1395 264.245 0.000 0.9214 0.6660 1 1162 1602 295.240 0.000 0.8670 0.6335 1 1162 1761 295.239 0.000 0.8912 0.6582 1 1165 1167 -2.014 0.000 0.8834 0.5343 1 1165 1171 26.015 0.000 0.9128 0.5538 1 1165 1174 30.995 0.000 0.9112 0.6044 1 1165 1186 59.027 0.000 0.7945 0.3623 1 1165 1187 57.010 0.000 0.7549 0.4235 1 1165 1323 281.225 0.000 0.7554 0.3456 1 1165 1388 281.225 0.000 0.8238 0.4227 1 1165 1390 264.246 0.000 0.8167 0.4478 1 1165 1395 236.215 0.000 0.7204 0.3653 1 1165 1415 264.246 0.000 0.8412 0.4478 1 1165 1743 295.240 0.000 0.8036 0.4339 1 1165 1794 295.240 0.000 0.8153 0.5046 1 1167 1169 4.978 0.000 0.7811 0.4888 1 1167 1171 28.029 0.000 0.9011 0.4741 1 1167 1180 30.995 0.000 0.7779 0.2860 1 1167 1376 255.208 0.000 0.7649 0.5075 1 1167 1395 238.229 0.000 0.8180 0.5200 1 1167 1404 264.245 0.000 0.7688 0.6302 1 1167 1602 269.224 0.000 0.7550 0.5509 1 1167 1761 269.223 0.000 0.7752 0.5774 1 1167 1784 295.239 0.000 0.7097 0.5325 1 1169 1174 28.031 0.000 0.8739 0.5606 1 1169 1176 14.016 0.000 0.8757 0.6768 1 1169 1180 26.016 0.000 0.7010 0.2203 1 1169 1376 250.230 0.000 0.8904 0.6187 1 1169 1395 233.251 0.000 0.8575 0.6186 1 1169 1602 264.246 0.000 0.9373 0.6811 1 1169 1761 264.245 0.000 0.9387 0.6781 1 1171 1174 4.980 0.000 0.7606 0.3581 1 1171 1186 33.012 0.000 0.7965 0.3109 1 1171 1187 30.995 0.000 0.8912 0.5814 1 1171 1323 255.210 0.000 0.7557 0.2952 1 1171 1388 255.210 0.000 0.8255 0.3596 1 1171 1390 238.231 0.000 0.8161 0.3797 1 1171 1404 236.215 0.000 0.7383 0.4746 1 1171 1415 238.231 0.000 0.8416 0.3797 1 1171 1743 269.225 0.000 0.8036 0.3689 1 1171 1794 269.225 0.000 0.8190 0.4398 1 1174 1176 -14.015 0.000 0.9254 0.6778 1 1174 1180 -2.015 0.000 0.7560 0.2765 1 1174 1186 28.032 0.000 0.8674 0.5676 1 1174 1187 26.015 0.000 0.9260 0.5369 1 1174 1323 250.230 0.000 0.8078 0.4720 1 1174 1388 250.230 0.000 0.8408 0.5121 1 1174 1390 233.251 0.000 0.7963 0.5121 1 1174 1415 233.251 0.000 0.7946 0.4989 1 1174 1743 264.245 0.000 0.8617 0.5826 1 1174 1794 264.245 0.000 0.8629 0.6335 1 1176 1180 12.000 0.000 0.7647 0.2725 1 1176 1191 26.016 0.000 0.9430 0.8072 1 1176 1382 250.230 0.000 0.7518 0.2427 1 1176 1762 264.246 0.000 0.8633 0.6622 1 1176 1781 264.246 0.000 0.8427 0.6393 1 1180 1187 28.030 0.000 0.7628 0.2827 1 1180 1191 14.015 0.000 0.7917 0.2760 1 1186 1187 -2.017 0.000 0.8422 0.3873 1 1186 1323 222.199 0.000 0.9025 0.6163 1 1186 1388 222.198 0.000 0.9276 0.7499 1 1186 1390 205.219 0.000 0.8737 0.6247 1 1186 1415 205.219 0.000 0.8638 0.6117 1 1186 1743 236.214 0.000 0.9344 0.7104 1 1186 1794 236.214 0.000 0.9256 0.6351 1 1187 1191 -14.015 0.000 0.9154 0.4671 1 1187 1323 224.215 0.000 0.7847 0.3202 1 1187 1388 224.215 0.000 0.8188 0.3536 1 1187 1390 207.236 0.000 0.7841 0.3609 1 1187 1415 207.236 0.000 0.7853 0.3525 1 1187 1743 238.230 0.000 0.8354 0.3946 1 1187 1794 238.230 0.000 0.8427 0.4677 1 1191 1762 238.230 0.000 0.8756 0.6626 1 1191 1781 238.230 0.000 0.8634 0.6739 1 1219 1223 -272.068 0.000 0.9249 0.6143 1 1220 1223 -209.073 0.000 0.8858 0.8234 1 1220 1261 -106.422 0.000 0.7348 0.3329 1 1220 1297 -80.406 0.000 0.7748 0.4674 1 1220 2440 189.981 0.000 0.8682 0.6355 1 1247 1656 -161.069 0.000 0.9115 0.5838 1 1254 1263 26.014 0.000 0.8845 0.4501 1 1254 1391 10.021 0.000 0.8266 0.5726 1 1261 1297 26.016 0.000 0.9515 0.6939 1 1261 2440 296.403 0.000 0.8273 0.3678 1 1263 1267 -156.033 0.000 0.9408 0.6115 1 1263 1285 28.033 0.000 0.8303 0.5126 1 1263 1298 26.017 0.000 0.8828 0.5739 1 1263 1327 54.048 0.000 0.8653 0.5352 1 1263 1391 -15.994 0.000 0.8947 0.5533 1 1273 1274 -0.997 0.000 0.7885 0.6581 1 1277 1300 26.015 0.000 0.9789 0.8102 1 1277 1354 455.502 0.000 0.9836 0.8894 1 1285 1298 -2.016 0.000 0.8089 0.4884 1 1285 1327 26.016 0.000 0.9290 0.7915 1 1285 1391 -44.026 0.000 0.7495 0.6395 1 1285 1412 -18.011 0.000 0.8022 0.5905 1 1297 1300 -132.061 0.000 0.8219 0.4474 1 1297 2440 270.387 0.000 0.8678 0.5085 1 1298 1327 28.032 0.000 0.8165 0.4929 1 1298 1391 -42.010 0.000 0.7235 0.5157 1 1298 1412 -15.995 0.000 0.9163 0.5468 1 1300 1354 429.487 0.000 0.9826 0.8718 1 1305 1323 2.016 0.000 0.8786 0.5788 1 1305 1376 -26.016 0.000 0.8680 0.5891 1 1305 1382 -12.000 0.000 0.7134 0.1985 1 1305 1384 -0.000 0.000 0.8605 0.5891 1 1305 1388 2.016 0.000 0.8769 0.5788 1 1305 1404 -16.979 0.000 0.8133 0.5003 1 1305 1636 14.015 0.000 0.8770 0.5874 1 1305 1768 14.015 0.000 0.8081 0.2635 1 1305 1784 14.015 0.000 0.8348 0.4728 1 1323 1376 -28.032 0.000 0.8768 0.6163 1 1323 1382 -14.016 0.000 0.7166 0.1939 1 1323 1384 -2.016 0.000 0.8720 0.6163 1 1323 1388 -0.000 0.000 0.9022 0.6578 1 1323 1390 -16.979 0.000 0.8386 0.5524 1 1323 1415 -16.979 0.000 0.8297 0.5619 1 1323 1743 14.015 0.000 0.8933 0.5558 1 1323 1794 14.015 0.000 0.8570 0.5138 1 1327 1412 -44.026 0.000 0.8210 0.6354 1 1376 1382 14.016 0.000 0.7963 0.2780 1 1376 1384 26.016 0.000 0.9624 0.8559 1 1376 1388 28.031 0.000 0.9587 0.8044 1 1376 1395 -16.979 0.000 0.9247 0.7882 1 1376 1602 14.016 0.000 0.9339 0.7608 1 1376 1761 14.015 0.000 0.9328 0.7020 1 1382 1384 12.000 0.000 0.7922 0.2780 1 1382 1388 14.016 0.000 0.7881 0.2530 1 1382 1762 14.016 0.000 0.7931 0.2657 1 1382 1781 14.016 0.000 0.7732 0.2530 1 1384 1388 2.016 0.000 0.9591 0.7900 1 1384 1389 -16.979 0.000 0.7602 0.2688 1 1384 1404 -16.979 0.000 0.8965 0.6962 1 1384 1636 14.015 0.000 0.9203 0.7306 1 1384 1768 14.015 0.000 0.8969 0.3517 1 1384 1784 14.015 0.000 0.9245 0.6228 1 1388 1390 -16.979 0.000 0.9191 0.7842 1 1388 1415 -16.979 0.000 0.9212 0.7808 1 1388 1743 14.015 0.000 0.9456 0.7548 1 1388 1794 14.015 0.000 0.9564 0.6915 1 1389 1390 2.016 0.000 0.7696 0.2514 1 1389 1395 -26.015 0.000 0.7664 0.2246 1 1389 1404 0.000 0.000 0.7760 0.2760 1 1389 1415 2.016 0.000 0.7753 0.2641 1 1389 1636 30.995 0.000 0.7314 0.2403 1 1389 1768 30.995 0.000 0.7174 0.2907 1 1389 1784 30.994 0.000 0.7333 0.2479 1 1390 1395 -28.031 0.000 0.9204 0.7195 1 1390 1404 -2.016 0.000 0.9080 0.7010 1 1390 1415 0.000 0.000 0.9603 0.9009 1 1390 1743 30.994 0.000 0.8998 0.7759 1 1390 1794 30.994 0.000 0.8926 0.6915 1 1391 1412 26.016 0.000 0.8486 0.6708 1 1395 1404 26.015 0.000 0.9393 0.6522 1 1395 1415 28.031 0.000 0.9619 0.7945 1 1395 1602 30.994 0.000 0.8901 0.6817 1 1395 1761 30.994 0.000 0.9013 0.6522 1 1404 1415 2.016 0.000 0.9359 0.7010 1 1404 1636 30.994 0.000 0.8901 0.7430 1 1404 1768 30.994 0.000 0.8634 0.3761 1 1404 1784 30.994 0.000 0.8974 0.6945 1 1404 1804 -249.209 0.000 0.7162 0.3245 1 1415 1743 30.994 0.000 0.8983 0.7977 1 1415 1794 30.994 0.000 0.8959 0.6796 1 1416 1500 534.240 0.000 0.8055 0.2258 1 1416 1525 534.250 0.000 0.8159 0.2258 1 1416 1536 325.178 0.000 0.8354 0.2258 1 1416 1551 534.242 0.000 0.8029 0.2258 1 1416 1577 0.000 0.000 0.8135 0.2928 1 1500 1525 0.010 0.000 0.9782 0.7131 1 1500 1533 -1.994 0.000 0.9445 0.6327 1 1500 1536 -209.062 0.000 0.9680 0.6888 1 1500 1551 0.002 0.000 0.9575 0.6382 1 1500 1577 -534.240 0.000 0.8023 0.2395 1 1500 2713 -103.094 0.000 0.8177 0.5075 1 1525 1533 -2.004 0.000 0.9568 0.7396 1 1525 1536 -209.072 0.000 0.9857 0.9350 1 1525 1551 -0.008 0.000 0.9724 0.6598 1 1525 1577 -534.250 0.000 0.8127 0.2395 1 1525 1822 -1.979 0.000 0.8763 0.4041 1 1525 2121 91.993 0.000 0.7004 0.3183 1 1525 2707 -117.119 0.000 0.8244 0.5281 1 1525 2713 -103.104 0.000 0.8338 0.5634 1 1533 1551 1.995 0.000 0.9334 0.5676 1 1533 1822 0.025 0.000 0.7843 0.3688 1 1533 2713 -101.100 0.000 0.7954 0.4381 1 1536 1551 209.064 0.000 0.9696 0.6598 1 1536 1577 -325.178 0.000 0.8364 0.2490 1 1551 1577 -534.242 0.000 0.8047 0.2482 1 1551 1822 -1.971 0.000 0.8621 0.3860 1 1551 2713 -103.095 0.000 0.8223 0.4828 1 1602 1636 26.015 0.000 0.9351 0.7385 1 1602 1743 28.031 0.000 0.9434 0.7593 1 1602 1761 -0.000 0.000 0.9670 0.8906 1 1602 1762 14.016 0.000 0.9329 0.7061 1 1602 1768 26.015 0.000 0.8816 0.3607 1 1602 1781 14.016 0.000 0.9252 0.7385 1 1602 1784 26.015 0.000 0.9084 0.6387 1 1602 1794 28.031 0.000 0.9187 0.6915 1 1636 1743 2.016 0.000 0.9401 0.7284 1 1636 1761 -26.016 0.000 0.9204 0.7183 1 1636 1762 -11.999 0.000 0.9376 0.7306 1 1636 1768 0.000 0.000 0.9293 0.4379 1 1636 1781 -11.999 0.000 0.9296 0.7576 1 1636 1784 -0.000 0.000 0.9682 0.8143 1 1636 1794 2.016 0.000 0.9265 0.7054 1 1743 1761 -28.031 0.000 0.9251 0.7059 1 1743 1762 -14.015 0.000 0.9389 0.7330 1 1743 1768 -2.016 0.000 0.8915 0.3581 1 1743 1781 -14.015 0.000 0.9305 0.7548 1 1743 1784 -2.016 0.000 0.9179 0.6281 1 1743 1794 0.000 0.000 0.9709 0.8355 1 1743 1795 -451.268 0.000 0.9164 0.5301 1 1761 1762 14.016 0.000 0.9502 0.7020 1 1761 1768 26.016 0.000 0.9081 0.3940 1 1761 1781 14.016 0.000 0.9413 0.7183 1 1761 1784 26.015 0.000 0.9335 0.6694 1 1761 1794 28.031 0.000 0.9416 0.7363 1 1762 1768 11.999 0.000 0.9124 0.3517 1 1762 1781 0.000 0.000 0.9738 0.8426 1 1762 1784 11.999 0.000 0.9414 0.6228 1 1762 1794 14.015 0.000 0.9456 0.6595 1 1768 1781 -11.999 0.000 0.9041 0.3607 1 1768 1784 -0.000 0.000 0.9586 0.5383 1 1768 1794 2.016 0.000 0.9143 0.4282 1 1781 1784 11.999 0.000 0.9325 0.6387 1 1781 1794 14.015 0.000 0.9395 0.6915 1 1784 1794 2.016 0.000 0.9393 0.7331 1 1794 1795 -451.269 0.000 0.9197 0.5288 1 1822 2541 82.009 0.000 0.7117 0.2907 1 1822 2713 -101.125 0.000 0.7600 0.3165 1 1971 2132 0.000 0.000 0.7861 0.4823 1 1971 2435 -41.920 0.000 0.8007 0.7052 1 1971 2542 -29.027 0.000 0.8064 0.5216 1 2055 2216 15.974 0.000 0.9867 0.8515 1 2055 2250 -66.029 0.000 0.7794 0.6099 1 2121 2707 -209.112 0.000 0.7165 0.2974 1 2132 2435 -41.920 0.000 0.8924 0.4121 1 2216 2250 -82.003 0.000 0.8373 0.8856 1 2225 2233 -41.002 0.000 0.7165 0.2573 1 2225 2242 -123.005 0.000 0.7519 0.2690 1 2225 2248 -205.007 0.000 0.7597 0.2808 1 2225 2254 -82.003 0.000 0.7665 0.2913 1 2225 2274 -164.006 0.000 0.7402 0.2913 1 2233 2238 164.006 0.000 0.9181 0.8313 1 2233 2240 410.014 0.000 0.7661 0.4785 1 2233 2242 -82.003 0.000 0.9096 0.8138 1 2233 2244 328.012 0.000 0.8082 0.5606 1 2233 2245 82.003 0.000 0.9474 0.8409 1 2233 2246 246.009 0.000 0.8569 0.6687 1 2233 2248 -164.005 0.000 0.9088 0.7925 1 2233 2254 -41.001 0.000 0.8940 0.7536 1 2233 2274 -123.004 0.000 0.8664 0.7479 1 2238 2240 246.009 0.000 0.8702 0.5584 1 2238 2242 -246.008 0.000 0.9055 0.7558 1 2238 2243 328.012 0.000 0.7792 0.4343 1 2238 2244 164.006 0.000 0.9066 0.7043 1 2238 2245 -82.003 0.000 0.9631 0.8431 1 2238 2246 82.003 0.000 0.9753 0.9043 1 2238 2248 -328.011 0.000 0.8674 0.7446 1 2238 2250 410.015 0.000 0.7165 0.3941 1 2238 2254 -205.007 0.000 0.7819 0.6066 1 2238 2274 -287.010 0.000 0.7422 0.6051 1 2240 2242 -492.017 0.000 0.7607 0.4448 1 2240 2243 82.003 0.000 0.9558 0.8721 1 2240 2244 -82.003 0.000 0.9408 0.6937 1 2240 2245 -328.012 0.000 0.8310 0.4824 1 2240 2246 -164.006 0.000 0.9096 0.6202 1 2240 2248 -574.020 0.000 0.7417 0.4698 1 2240 2250 164.006 0.000 0.9056 0.8312 1 2242 2244 410.015 0.000 0.8091 0.5634 1 2242 2245 164.005 0.000 0.8764 0.7348 1 2242 2246 328.011 0.000 0.8932 0.6966 1 2242 2248 -82.003 0.000 0.9484 0.8231 1 2242 2254 41.002 0.000 0.9457 0.8168 1 2242 2274 -41.001 0.000 0.9192 0.7899 1 2243 2244 -164.006 0.000 0.8814 0.6038 1 2243 2245 -410.015 0.000 0.7383 0.3737 1 2243 2246 -246.009 0.000 0.8243 0.5065 1 2244 2245 -246.009 0.000 0.8703 0.6321 1 2244 2246 -82.003 0.000 0.9693 0.8412 1 2244 2248 -492.017 0.000 0.7615 0.5451 1 2244 2250 246.009 0.000 0.8334 0.5755 1 2245 2246 164.006 0.000 0.9507 0.8116 1 2245 2248 -246.008 0.000 0.8351 0.6384 1 2245 2254 -123.004 0.000 0.8284 0.6169 1 2245 2274 -205.007 0.000 0.7916 0.6169 1 2246 2248 -410.014 0.000 0.8516 0.7016 1 2246 2250 328.012 0.000 0.7619 0.4571 1 2246 2254 -287.010 0.000 0.7332 0.5855 1 2248 2254 123.004 0.000 0.9813 0.9740 1 2248 2274 41.001 0.000 0.9579 0.8691 1 2254 2274 -82.003 0.000 0.9746 0.8893 1 2470 2542 42.010 0.000 0.7360 0.5315 1 2595 2666 -27.995 0.000 0.7103 0.5435 1 2615 2621 -81.026 0.000 0.8631 0.6513 1 2615 2629 21.005 0.000 0.8639 0.7327 1 2615 2634 -60.021 0.000 0.7760 0.5524 1 2621 2629 102.032 0.000 0.7601 0.6112 1 2621 2634 21.005 0.000 0.8663 0.7506 1 2629 2634 -81.027 0.000 0.8265 0.6880 1 2707 2713 14.015 0.000 0.9647 0.7593 1 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000005437114664536636022464 0ustar rootrootcluster index parent mass RTMean ATTRIBUTE_sampletype:GNPSGROUP:pellet-ph7p5-aerobic-mt123 ATTRIBUTE_sampletype:GNPSGROUP:pellet-ph5p5-aerobic-mt123 ATTRIBUTE_sampletype:GNPSGROUP:exctrl-na-na-na ATTRIBUTE_sampletype:GNPSGROUP:pellet-ph7p5-anaerobic-mt123 ATTRIBUTE_sampletype:GNPSGROUP:pellet-ph5p5-anaerobic-mt123 ATTRIBUTE_sampletype:GNPSGROUP:qc-sdm89-sopv4 component #Scan# Compound_Name 1051 103.04002591639332 2.438196 630639.195 1268439.7816666665 2616.230175 230123.885 458746.2933333334 7 1051.0 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV 1010 112.9855930524942 1.735406 2898124.1 1525416.003333333 1182758.4575 599346.0066666667 575259.1766666666 2 2121 116.0716420339251 10.768114 441209.3433333333 1348823.25 1055.6622 416733.6816666666 718668.09 -1 2132 117.01926312288585 11.197084 105049.56566666666 70842.59116666667 53325.2185 73412.50183333333 35920.17733333333 2 2132.0 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid 1971 117.01927186357798 9.291489 1539497.1333333335 852510.0100000001 189707.4 847002.2233333333 383551.2266666666 2 1971.0 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid 2541 128.03524943962194 15.793021 250058.79666666663 99115.0045 1370.4960224999998 127861.89933333336 40428.2645 -1 845 131.04930943885654 1.1891859 134191.045 115605.80133333332 144488.6325 141348.9533333333 118261.88533333334 11 2472 131.08247395406903 14.964932 37948.77916666667 22485.556116666663 315.6655625 15587.868666666667 5556.288333333333 -1 801 132.0511997244009 1.1936665 45255.66716666667 38187.97183333334 35476.871750000006 33565.359 53357.67633333334 3 1002 137.0355042003072 1.6529497 284919.48233333335 394467.51833333337 144004.45 182497.1691666667 162565.0625 2 1002.0 UROCANATE 1124 138.0222300152128 2.9251902 89753.67316666666 86343.18000000001 142621.0675 114859.914 105453.60883333336 11 1126 139.01934359482004 2.9261124 5812728.333333333 5216916.083333333 8484121.625 6960785.916666667 6395961.5 11 2216 141.01687279388796 11.4941225 122913757.46666664 130552359.33333331 64104781.5 160294067.33333334 165429765.0 7 2542 146.04577570005384 15.790442 4725066.866666666 1924131.55 19550.29875 2452660.3166666664 814511.2866666667 2 2542.0 L-glutamic acid CollisionEnergy:102040 1273 154.0301933852455 6.0211577 110261.09433333336 84971.49500000001 210794.455 138768.385 101437.0275 14 1274 155.02720499838156 6.023323 3241213.766666667 2481416.3666666667 5946052.25 3948207.1 2909264.9500000007 14 2055 156.99065964451867 9.896699 15146568.0 16909416.166666668 836873.3200000001 12073194.666666666 12880626.0 7 980 157.05043727453747 1.4790581 166894.46566666666 535516.8566666666 28696.20125 69422.46883333333 108838.97166666666 2 755 158.93888555036446 1.1272279 1342947.6333333333 1272456.5333333334 1540211.2999999998 1274881.05 1157485.566666667 2 2435 158.93887320629204 14.177978 797299.3883333333 721357.8783333334 507656.795 658733.43 532621.3133333334 2 128 158.93894107992128 0.7475281 887887.4283333333 813243.2766666667 1142328.35 673811.19 502957.2783333333 2 2486 160.02491729432663 15.469354 298104.74466666667 122096.86058333334 101558.58125 16732.96398333333 12676.50225 -1 622 163.07625123878486 1.1225021 380164.445 401128.13833333337 1428.6059575 471591.88833333337 457827.655 4 350 163.07629755028023 0.84067374 47762.444500000005 41460.19833333333 1074.01689 43488.94083333333 43496.838 4 240 165.0406298343492 0.7599558 416891.2083333333 432131.2416666667 83447.704 264288.515 280072.13333333336 8 2506 168.98098953947596 15.646971 435150.50500000006 50564.30933333334 3748.601075 153480.91733333335 94018.06333333334 -1 2482 175.0357283697754 15.323272 571628.174 18826.192016666668 155.448375 62617.816 14973.04 -1 2482.0 Ureidosuccinic acid - 40.0 eV 613 187.03844015861247 1.0322287 183193.5433333333 192210.20333333328 166343.1275 178673.76499999998 182321.62666666668 10 2470 188.0561578409785 14.92702 291786.88499999995 414707.39166666666 1675.055995 163525.76833333334 105404.81933333332 2 2470.0 N-ACETYL-DL-GLUTAMIC ACID 2595 196.97579141371995 16.783638 2238064.1166666667 2306564.233333334 1910865.9 2647280.4333333336 2579376.6333333333 16 1525 208.06456713204588 7.146918 87656173.66666667 280275.6105 416360.40925 216405580.0 1621898.45 3 1551 208.0730348882432 7.1420403 96189.25393333333 205.20725 113.38815 328606.765 1242.502298333333 3 1500 208.07475561223515 7.1602144 185809.4633333333 1307.7041 277.59175 404490.827 5223.15745 3 1822 210.04380501739547 8.494604 77767.44016666665 1698.4345050000002 1461.651125 340175.895 585.4247683333333 3 1533 210.06843113766496 7.1564493 313547.33166666667 811.9806666666667 1473.04575 771777.87 3723.6437 3 436 211.01014352737485 0.8687485 603845.4783333334 628420.1666666667 531889.105 616859.9183333333 576314.6200000001 7 737 211.0101525948852 1.1257579 306146.78833333333 318469.08666666667 323240.49 333402.87666666665 341082.3166666667 7 1862 217.00256428563108 8.573431 301754.7183333333 306605.88 332610.98 312816.01333333337 317256.0066666667 -1 1020 223.019594547146 1.9803468 96406.94333333334 99857.34166666667 60338.86175 88416.92083333334 98018.28816666668 -1 2250 223.01960719585367 11.494433 16622093.333333334 16749934.833333334 6007983.25 18603534.83333333 20933558.33333333 7 2666 224.9706760259832 17.149996 403318.7933333333 448423.9366666667 570644.7775000001 489228.4983333333 449675.3916666666 16 287 227.9663213571188 0.82835376 121494.5395 109051.95183333335 90043.52625 53359.364166666666 52633.03116666666 6 697 227.96634103718333 1.1115121 6559416.083333333 6488503.166666667 6653602.75 6559147.916666667 6533685.666666667 6 696 229.9639995993473 1.1115115 6420343.25 6326636.75 6482464.75 6382691.75 6387540.416666667 6 289 229.96409083099053 0.8286604 135737.03216666667 103825.3675 82822.408 50520.545166666656 52077.16449999999 6 360 232.9750121736841 0.83654886 253275.83833333332 238637.75666666665 302892.495 258215.69 252361.69166666665 7 116 233.1543574963657 0.7429821 184102.13083333333 208927.63 22084.7045 221845.27 251100.9533333333 3 175 239.0594375947898 0.77391523 1405944.8233333332 1416818.8416666668 497629.4875 822969.3233333332 830944.2666666667 8 445 241.21698545272 0.7715362 15741.772833333336 18764.3065 10341.27575 32399.58633333333 14982.0165 -1 1380 242.0779215316116 6.5518856 15256.811166666666 136667.59766666667 145.2851875 8475.355366666667 52234.94283333333 -1 739 242.175757573447 1.1263398 46914.10183333334 75077.06999999999 44775.1865 64765.95133333334 51960.70233333334 -1 104 250.1445363613932 0.7387698 212102.0816666667 216726.3683333333 11203.8345 374806.77333333326 318683.97000000003 3 607 251.0508357002511 1.0306826 149250.60166666668 160844.98666666666 135182.74599999998 149690.93166666667 151416.53333333333 10 264 251.0508848188174 0.82512605 100545.0145 93835.436 68874.90125 76631.65883333332 78774.6425 10 455 253.21696893747043 0.7703616 74269.94499999999 44829.980500000005 11505.5356 79610.28166666666 26451.11 3 449 255.23266910705485 0.76772636 501792.6 625065.1933333334 449460.1025 554531.4316666666 474861.2966666667 3 2705 255.23269505995447 19.475018 98822.30733333336 93085.58333333331 107036.6985 87098.15149999999 79031.56916666667 -1 831 265.14738645719024 1.19193 120787.91666666669 257854.42166666663 169667.83000000002 160578.16266666667 110874.1325 3 831.0 Massbank:AU406656 Lauryl sulfate|dodecyl hydrogen sulfate|(Dodecyloxy)sulfonic acid|Dodecyl sulfate 556 265.1474211816853 1.0048856 213309.2225 478539.19166666665 321457.6475 272939.602 180806.68166666667 3 556.0 zinniol 428 281.2481558987896 0.76414263 85288.38500000001 82159.986 42773.11 116661.83066666666 57030.62316666666 3 1598 283.2637683892393 7.311883 54042.58816666666 52889.064666666665 60699.395375 76481.97583333333 29606.7175 -1 427 283.2638816261761 0.7620634 368490.3616666666 654196.9 507598.5475 478336.1133333333 385876.2866666666 3 2711 283.2639050968416 19.476334 122287.11416666664 115804.08583333332 141157.601 106195.945 97020.50166666666 3 988 304.07834037141924 1.510966 98513.03216666666 215018.44 179.2639625 98637.71 371067.03 -1 2243 305.02266368616085 11.493864 20551599.666666668 20817233.0 5756252.125 23946097.33333333 24276668.666666668 7 970 307.15803206381054 1.3467801 24748.22055 80098.816 39850.79525 66402.90956666665 20608.17483333333 5 999 307.15807725893734 1.592045 26205.63426666667 85251.08833333333 42324.4835 74121.81666666667 25691.11206666667 5 933 311.1682329964444 1.2844006 175253.30833333332 173751.23333333334 206054.3225 168164.98500000002 132846.9883333333 3 464 311.1682461995501 0.92943746 25993.70133333333 24252.006500000003 48525.39025 33973.8135 16603.886500000004 3 991 311.1682876314479 1.5246947 88906.98466666666 134347.52833333335 143547.2075 121219.32166666668 89282.69099999999 3 2713 311.1683541309861 19.477652 77428.47433333333 81621.45416666668 85765.85 88924.08899999999 88974.45066666666 3 911 325.1836756053352 1.1984034 137974.53666666665 200357.74166666667 215010.78500000003 160161.06999999998 129407.469 3 911.0 MassbankEU:SM876251 Dodecylbenzenesulfonic acid 549 325.1836653656154 0.93858826 40987.020833333336 62030.91533333333 93243.86625 63099.33433333334 44442.593833333325 3 981 325.1837771295827 1.4624306 79102.84283333334 103568.33266666668 90121.2925 77885.85483333333 58597.55483333333 3 2707 325.18381552202345 19.475346 35665.495833333334 36039.95383333333 37759.71875 36098.52183333333 36251.017 3 2054 352.9444824212532 9.894258 726762.9766666667 851983.4033333333 1388.0447125 527016.5666666667 575273.3466666667 -1 145 361.10532920816746 0.7551282 237706.74833333335 236918.71 217327.40250000003 218078.65666666665 224073.21833333332 13 160 361.1868873943024 0.7662465 143421.59833333333 148381.59166666667 146667.635 149610.65166666664 144069.64833333332 13 2240 387.0259461255123 11.493578 11278227.333333334 12195570.333333334 2700715.275 13480174.166666666 13716560.833333334 7 1354 389.1054993253544 6.309576 58431.4404 4154816.0833333335 97.589125 72869.8825 5291366.95 9 1354.0 Alfa_hydroxy_hippuric_acid 2440 416.1446109685482 14.178907 1645535.3833333335 1623765.3833333335 1958078.425 1752118.4666666666 1728305.0166666666 9 1536 417.1368557206298 7.1531615 4647714.850000001 299.9722333333333 242.39746 15610557.833333334 2320.884161666667 3 121 425.1178581262381 0.747222 228102.87666666665 231007.2766666667 205913.2225 206008.96333333332 219555.07833333337 7 539 426.9673856067874 0.93560934 13722864.5 14318364.0 16071244.75 15394393.833333334 13493894.0 3 858 426.96740043680313 1.1925212 5330782.283333333 5528641.916666667 5262386.325 5562523.166666667 5616579.583333333 3 1743 450.2624552772363 7.577267 456534.54 784019.415 0.0 269995.4766666667 457035.8583333333 1 1743.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 1794 450.2623502954672 8.054948 3279557.833333333 5072361.333333333 49.94507125 2375763.1666666665 3616455.8166666655 1 1794.0 PE(16:1/0:0); [M-H]- C21H41N1O7P1 1768 452.2781378800942 7.8116527 585704.1849999999 928371.46 0.0 317817.28833333333 476873.25 1 1768.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 1636 452.2780831418708 7.39821 394946.1133333333 300482.27 0.0 127226.04333333332 268459.10000000003 1 1636.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 1784 452.2782874169164 7.9712925 2998255.966666667 3580997.283333333 66.93965 1836960.7333333332 2391108.033333333 1 1784.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 1323 464.2773211057647 6.2407346 53626.24366666667 15539.622 0.0 23826.682166666666 9892.387166666667 1 1781 464.2773782507974 7.961066 562281.0816666667 127003.344 0.0 323456.6049999999 188455.69666666668 1 1781.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 1762 464.2774471610284 7.849169 150738.80883333334 27180.341333333334 0.0 81607.80466666666 70940.8815 1 1762.0 PE(17:1/0:0); [M-H]- C22H43N1O7P1 1388 464.2775591495048 6.6658916 275127.8483333333 217017.34166666665 0.0 140418.43916666668 133231.14433333336 1 1305 466.29326308858646 6.172643 28805.818 7698.215766666667 0.0 13909.005083333332 3293.871133333333 1 1384 466.2933896092843 6.5910277 244343.2483333333 130768.164 0.0 107463.64733333334 93336.40266666666 1 77 467.1282139856594 0.7251706 331748.58 338634.3166666667 271313.095 283405.64 324138.7316666667 7 2244 469.0285457553213 11.49415 5723440.833333333 5978842.833333333 1259256.85 6937564.2 7126875.666666667 7 1382 478.2931755568752 6.60031 117653.92516666668 19091.05783333333 0.0 50614.44916666666 21822.31233333333 1 1602 478.293239434988 7.3353195 271253.63 322176.0933333333 0.0 100157.495 168749.82600000003 1 1602.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 1761 478.2936779762048 7.827759 2131461.45 2347044.8000000003 0.0 946249.8066666666 1269965.3933333333 1 1761.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 1390 481.256569065126 6.7505875 230609.78000000003 204160.015 0.0 169422.00166666668 162006.28 1 1390.0 PG(16:1/0:0); [M-H]- C22H42O9P1 1415 481.2565739971547 7.0077863 374985.7733333334 291152.16000000003 0.0 308443.4083333333 261212.38333333333 1 1415.0 PG(16:1/0:0); [M-H]- C22H42O9P1 1404 483.2724878215275 6.953159 236882.625 167334.48 0.0 212919.77 172959.9183333333 1 1404.0 PG(16:0/0:0); [M-H]- C22H44O9P1 1389 483.2726392159734 6.6993747 81923.7285 63699.32316666667 0.0 70327.60116666667 60582.10816666667 1 1389.0 PG(16:0/0:0); [M-H]- C22H44O9P1 106 489.1300353434537 0.7396777 108379.5575 111209.65833333334 97840.555 99528.06333333334 106752.42166666668 7 1376 492.30893071622586 6.4718337 205159.71333333332 96717.749 0.0 74793.36899999999 57882.363333333335 1 1395 509.28759335149977 6.8725743 108522.18 99785.12833333333 0.0 112340.20516666668 71565.57083333333 1 1395.0 PG(18:1/0:0); [M-H]- C24H46O9P1 2629 515.1671710962096 17.002151 3444.623133333333 112185.87166666666 0.0 4279.865016666667 50424.503 15 54 523.1318576433301 0.7197297 103766.85016666669 112577.94416666668 87381.089 91365.315 101645.39900000002 7 115 525.1110193804641 0.74298495 94047.9265 98096.4825 82036.795 82707.47733333333 88257.31000000001 7 62 531.1405895782917 0.72124755 199860.81333333327 200505.2683333333 169065.465 171224.67666666667 196942.395 7 2615 536.1725439714974 16.92036 78793.43133333333 95179.06 0.0 30338.577833333333 44005.87283333333 15 1219 543.1305756882936 5.0948787 1905634.1833333336 1817993.8666666665 2603057.5 2104217.95 2116440.5666666664 9 2246 551.0316151364194 11.49442 3212805.3000000003 3459993.25 690851.7625 3918683.1666666665 3844387.4166666665 7 65 565.1424684583693 0.72154945 89595.8835 95926.48583333334 72568.6925 77349.66666666667 84151.71416666666 7 39 587.1446118658931 0.7148742 225875.35166666663 237446.4566666667 189972.115 195816.15166666664 218074.53333333333 7 101 589.123731120798 0.73755586 93551.771 99577.6325 85337.9325 84740.32849999999 89667.22333333333 7 42 595.1532211423157 0.71639216 89262.17433333334 93804.05766666667 87648.9825 85500.50833333333 93013.19466666668 7 1327 595.504867447074 6.249607 104573.16666666669 34729.942500000005 0.0 64313.42916666667 49476.98483333333 12 2634 596.1938212332988 17.029425 8815.985616666667 226588.66666666663 28.17543 9530.901766666668 57680.893833333335 15 2584 606.0737138185615 16.18545 74731.5705 148350.79666666666 0.0 66303.06550000001 58443.517166666665 -1 2584.0 UDP-GlcNAc CollisionEnergy:102040 1220 606.1257834909086 5.0954804 569240.385 559296.3383333333 792033.0475 628724.1833333335 737963.7883333334 9 2621 617.1989575245459 16.962334 229929.2433333333 90845.133 71.151975 48122.5245 23711.147666666668 15 1285 621.5205067548587 6.1010327 166573.86500000002 102509.73333333334 0.0 103093.5 94810.952 12 1298 623.5365288696795 6.1515636 1232450.0933333335 946801.0083333332 0.0 948361.7483333334 853174.1933333334 12 2238 633.0345562292076 11.493299 1874993.116666667 2015322.2833333327 391466.32000000007 2283501.466666667 2344276.283333333 7 1412 639.5311143420159 6.9973197 120063.45066666669 203234.15166666664 0.0 33636.77708333333 375544.555 12 1247 641.469972819355 5.357652 214912.24416666667 386101.4583333333 0.0 0.0 0.0 3 1263 649.5531464703598 5.996023 2325733.1333333333 2496126.8166666664 49.86495125 1535092.5833333333 2081890.666666667 12 24 651.1572123949227 0.71121776 242629.325 261598.96666666665 213051.3325 217160.0816666667 239830.045 7 92 653.1363279629555 0.73270065 85149.765 89106.71583333332 77359.73250000001 79047.47499999999 82448.03749999999 7 1391 665.5468598587618 6.834398 227780.22333333336 250182.98333333337 0.0 158464.64500000002 331252.51166666666 12 1254 675.5674456127633 5.888241 175354.4325 189471.6733333333 0.0 114278.27566666668 131851.63483333334 12 439 686.4758163751163 0.87021613 44928.3875 56899.07500000001 0.0 22558.709666666666 25471.91876666667 1 439.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 1186 686.47606571465 4.49887 70746.6695 81571.565 0.0 47402.20816666667 44329.92433333333 1 1186.0 PE(16:1/16:1); [M-H]- C37H69N1O8P1 1297 686.5317114793239 6.1499233 276078.4683333333 43342.98866666667 0.0 251308.6516666667 27200.446333333337 9 444 688.4915906475491 0.87374395 239234.3716666667 349578.04833333334 0.0 164194.03333333335 236939.1533333333 1 444.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 1187 688.4928479140502 4.5247955 1481729.75 1467465.03 353.097975 1360954.54 1519949.15 1 1187.0 PE(16:0/16:1); [M-H]- C37H71N1O8P1 1191 702.5072696872897 4.554083 264531.875 42002.62466666666 0.0 186381.41333333333 84055.66533333334 1 1191.0 PE(16:0/17:1); [M-H]- C38H73N1O8P1 1145 702.5072755624032 3.31341 205839.945 180470.075 0.0 142785.12 150666.88166666665 1 1145.0 PE(16:0/17:1); [M-H]- C38H73N1O8P1 399 702.5074603317851 0.84922975 331713.10500000004 252187.32166666663 27.9412675 138539.25333333333 159791.23666666666 1 1244 704.4868446081149 5.241035 126509.82333333332 61233.237 0.0 6680.4918333333335 21768.02983333333 -1 1261 712.5477106754925 5.9905133 322811.95 382135.7966666667 0.0 360391.07666666666 405426.9066666667 9 898 714.506973830702 1.1940855 51874.33733333333 81321.60483333333 0.0 20066.605916666667 32936.98333333333 1 898.0 PE(16:1/18:1); [M-H]- C39H73N1O8P1 437 714.5073604456011 0.86880404 196073.85166666668 314560.1583333334 0.0 118711.69666666668 149300.84083333332 1 437.0 Massbank:LQB00185 PE 34:2 1174 714.5078170468021 4.428973 390296.43333333335 580586.8983333333 67.0743485 355339.95166666666 430615.945 1 1174.0 Massbank:LQB00185 PE 34:2 2245 715.037637850223 11.494207 1240736.816666667 1265177.3433333335 257014.0825 1486287.3416666668 1444767.3 7 13 715.1694666797581 0.707861 190532.97 199607.79166666663 165884.21 168898.84999999998 186136.64 7 1180 716.5224997559777 4.4713016 158640.8866666667 228351.87666666668 0.0 179336.24666666667 202041.77 1 1180.0 Massbank:LQB00175 PE 34:1 84 717.1485485936765 0.7284719 72677.60016666666 75409.80983333333 65031.41975 66071.38333333335 69542.16533333334 7 1171 719.4877325744304 4.373981 1790853.6166666665 1970772.0833333333 53.261445 1404262.3566666667 1741850.7166666668 1 1171.0 Massbank:LQB00238 PG 32:1 1140 728.5228501265657 3.2272396 137642.55916666667 118482.40433333332 0.0 80047.07633333335 79936.97583333333 1 391 728.5228882350185 0.8425953 227779.09 192098.6233333333 0.0 88039.07333333332 100273.28 1 1176 728.5229843423821 4.440809 94429.0505 18883.394 0.0 63114.355833333335 34598.385 1 1176.0 PE(17:1/18:1); [M-H]- C40H75N1O8P1 1804 732.481247588201 8.105216 40507.5535 35839.12066666666 0.0 139577.68833333332 44013.93666666667 -1 1577 742.3146763568467 7.216309 59727.8685 0.0 0.0 96121.21266666667 34.94154833333334 3 1416 742.3147060888615 7.026222 139775.02 0.0 0.0 105970.78066666667 16.616426666666666 3 1141 742.538517407122 3.2371168 71164.924 14408.405066666666 0.0 35362.63658333333 18006.957416666668 1 422 742.5384992020457 0.85431427 99849.02566666668 36383.49816666666 0.0 39547.23433333333 26163.748666666663 1 1169 742.5388034151025 4.3723407 58299.77533333333 95566.925 0.0 63539.226 63656.25633333335 1 1169.0 Massbank:LQB00594 PE 36:2 1165 745.5026618395855 4.287862 825713.5433333333 982218.185 0.0 606216.0616666666 633821.8983333333 1 1165.0 PG(16:1/18:1); [M-H]- C40H74O10P1 1167 747.5169691879855 4.322568 316294.47500000003 406294.325 0.0 286714.9716666667 314311.0833333333 1 1167.0 Massbank:LQB00241 PG 34:1 2225 756.0385935726571 11.492403 30555.56333333333 39232.308 2631.63585 49366.18983333333 62403.10916666667 7 1162 773.5329324783273 4.236113 121961.91566666664 166419.635 0.0 106924.78166666666 94245.3685 1 1162.0 Massbank:LQB00261 PG 36:2 10 779.1816016842191 0.7048126 132734.3233333333 136926.39500000002 116884.009 117497.67933333332 129081.38583333332 7 2233 797.0404329990243 11.49296 615937.5366666666 672247.6466666666 134189.995 745481.0100000001 710355.23 7 1656 802.5387252883321 7.438459 376568.07833333337 282642.5966666667 0.0 201.07095333333336 348.7726083333334 3 1267 805.5863972588626 6.010973 134822.415 121159.545 0.0 118070.57583333337 125385.025 12 1223 815.1987045896675 5.0960846 178137.37999999998 166131.25166666668 275527.625 208948.75333333333 204546.565 9 1300 818.5924976120599 6.162891 33325.8805 401617.59 0.0 39567.52733333333 384758.5333333334 9 2254 838.0413435130164 11.493211 58262.374 66021.88283333332 5376.2189 79881.97033333333 86174.0715 7 7 843.1937863968717 0.7032856 86819.5635 92755.36933333334 77875.75875000001 78375.96166666666 87677.60166666668 7 1277 844.6079293550447 6.0779324 5735.105366666667 192664.465 0.0 5904.801050000001 146971.995 9 2242 879.0431332358777 11.493681 373163.32666666666 375010.4749999999 78474.2125 420916.82666666666 450453.18333333335 7 1795 901.53096182021 8.057872 38386.75716666667 83674.59633333333 0.0 18006.072333333334 50560.781333333325 1 6 907.2062435937085 0.7002259 56665.69816666667 58341.52483333333 49542.7625 50745.763 57327.72466666667 -1 2274 920.0440894725134 11.487729 41094.263 53219.91033333334 3610.7292 53022.80466666666 57162.52 7 2248 961.0455781529774 11.4938 168184.1516666667 172942.165 26062.724 214844.17833333332 216283.0266666667 7 nf_output/networking/network.graphml0000644000000000000000000067417614664536640017076 0ustar rootroot 110261.09433333336 84971.49500000001 210794.455 138768.385 101437.0275 154.0302 6.02 6.02 0 14 316294.47500000003 406294.325 0.0 286714.9716666667 314311.0833333333 747.517 4.32 4.32 0 1 Massbank:LQB00627 PG 34:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17- 88906.98466666666 134347.52833333335 143547.2075 121219.32166666668 89282.69099999999 311.1683 1.52 1.52 0 3 41094.263 53219.91033333334 3610.7292 53022.80466666666 57162.52 920.0441 11.49 11.49 0 7 175253.30833333332 173751.23333333334 206054.3225 168164.98500000002 132846.9883333333 311.1682 1.28 1.28 0 3 3212805.3000000003 3459993.25 690851.7625 3918683.1666666665 3844387.4166666665 551.0316 11.49 11.49 0 7 380164.445 401128.13833333337 1428.6059575 471591.88833333337 457827.655 163.0763 1.12 1.12 0 4 331748.58 338634.3166666667 271313.095 283405.64 324138.7316666667 467.1282 0.73 0.73 0 7 236882.625 167334.48 0.0 212919.77 172959.9183333333 483.2725 6.95 6.95 0 1 PG(16:0/0:0); [M-H]- C22H44O9P1 nan nan 139775.02 0.0 0.0 105970.78066666667 16.616426666666666 742.3147 7.03 7.03 0 3 4647714.850000001 299.9722333333333 242.39746 15610557.833333334 2320.884161666667 417.1369 7.15 7.15 0 3 94429.0505 18883.394 0.0 63114.355833333335 34598.385 728.523 4.44 4.44 0 1 PE(17:1/18:1); [M-H]- C40H75N1O8P1 nan nan 228102.87666666665 231007.2766666667 205913.2225 206008.96333333332 219555.07833333337 425.1179 0.75 0.75 0 7 5735.105366666667 192664.465 0.0 5904.801050000001 146971.995 844.6079 6.08 6.08 0 9 797299.3883333333 721357.8783333334 507656.795 658733.43 532621.3133333334 158.9389 14.18 14.18 0 2 103766.85016666669 112577.94416666668 87381.089 91365.315 101645.39900000002 523.1319 0.72 0.72 0 7 85288.38500000001 82159.986 42773.11 116661.83066666666 57030.62316666666 281.2482 0.76 0.76 0 3 416891.2083333333 432131.2416666667 83447.704 264288.515 280072.13333333336 165.0406 0.76 0.76 0 8 227779.09 192098.6233333333 0.0 88039.07333333332 100273.28 728.5229 0.84 0.84 0 1 51874.33733333333 81321.60483333333 0.0 20066.605916666667 32936.98333333333 714.507 1.19 1.19 0 1 PE(16:1/18:1); [M-H]- C39H73N1O8P1 nan nan 214912.24416666667 386101.4583333333 0.0 0.0 0.0 641.47 5.36 5.36 0 3 199860.81333333327 200505.2683333333 169065.465 171224.67666666667 196942.395 531.1406 0.72 0.72 0 7 121961.91566666664 166419.635 0.0 106924.78166666666 94245.3685 773.5329 4.24 4.24 0 1 Massbank:LQB00647 PG 36:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18- 38386.75716666667 83674.59633333333 0.0 18006.072333333334 50560.781333333325 901.531 8.06 8.06 0 1 122913757.46666664 130552359.33333331 64104781.5 160294067.33333334 165429765.0 141.0169 11.49 11.49 0 7 81923.7285 63699.32316666667 0.0 70327.60116666667 60582.10816666667 483.2726 6.7 6.7 0 1 PG(16:0/0:0); [M-H]- C22H44O9P1 nan nan 630639.195 1268439.7816666665 2616.230175 230123.885 458746.2933333334 103.04 2.44 2.44 0 7 (R)-(-)-beta-Hydroxybutyric acid - 30.0 eV C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 615937.5366666666 672247.6466666666 134189.995 745481.0100000001 710355.23 797.0404 11.49 11.49 0 7 33325.8805 401617.59 0.0 39567.52733333333 384758.5333333334 818.5925 6.16 6.16 0 9 190532.97 199607.79166666663 165884.21 168898.84999999998 186136.64 715.1695 0.71 0.71 0 7 134822.415 121159.545 0.0 118070.57583333337 125385.025 805.5864 6.01 6.01 0 12 1240736.816666667 1265177.3433333335 257014.0825 1486287.3416666668 1444767.3 715.0376 11.49 11.49 0 7 2238064.1166666667 2306564.233333334 1910865.9 2647280.4333333336 2579376.6333333333 196.9758 16.78 16.78 0 16 271253.63 322176.0933333333 0.0 100157.495 168749.82600000003 478.2932 7.34 7.34 0 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 1405944.8233333332 1416818.8416666668 497629.4875 822969.3233333332 830944.2666666667 239.0594 0.77 0.77 0 8 77428.47433333333 81621.45416666668 85765.85 88924.08899999999 88974.45066666666 311.1684 19.48 19.48 0 3 322811.95 382135.7966666667 0.0 360391.07666666666 405426.9066666667 712.5477 5.99 5.99 0 9 143421.59833333333 148381.59166666667 146667.635 149610.65166666664 144069.64833333332 361.1869 0.77 0.77 0 13 108379.5575 111209.65833333334 97840.555 99528.06333333334 106752.42166666668 489.13 0.74 0.74 0 7 6420343.25 6326636.75 6482464.75 6382691.75 6387540.416666667 229.964 1.11 1.11 0 6 196073.85166666668 314560.1583333334 0.0 118711.69666666668 149300.84083333332 714.5074 0.87 0.87 0 1 Massbank:LQB00571 PE 34:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- 239234.3716666667 349578.04833333334 0.0 164194.03333333335 236939.1533333333 688.4916 0.87 0.87 0 1 PE(16:0/16:1); [M-H]- C37H71N1O8P1 nan nan 213309.2225 478539.19166666665 321457.6475 272939.602 180806.68166666667 265.1474 1.0 1.0 0 3 zinniol COc1c(C)c(OCC=C(C)C)cc(CO)c1CO InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 1481729.75 1467465.03 353.097975 1360954.54 1519949.15 688.4928 4.52 4.52 0 1 PE(16:0/16:1); [M-H]- C37H71N1O8P1 nan nan 253275.83833333332 238637.75666666665 302892.495 258215.69 252361.69166666665 232.975 0.84 0.84 0 7 58431.4404 4154816.0833333335 97.589125 72869.8825 5291366.95 389.1055 6.31 6.31 0 9 Alfa_hydroxy_hippuric_acid C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) 53626.24366666667 15539.622 0.0 23826.682166666666 9892.387166666667 464.2773 6.24 6.24 0 1 108522.18 99785.12833333333 0.0 112340.20516666668 71565.57083333333 509.2876 6.87 6.87 0 1 PG(18:1/0:0); [M-H]- C24H46O9P1 nan nan 87656173.66666667 280275.6105 416360.40925 216405580.0 1621898.45 208.0646 7.15 7.15 0 3 6559416.083333333 6488503.166666667 6653602.75 6559147.916666667 6533685.666666667 227.9663 1.11 1.11 0 6 40987.020833333336 62030.91533333333 93243.86625 63099.33433333334 44442.593833333325 325.1837 0.94 0.94 0 3 89753.67316666666 86343.18000000001 142621.0675 114859.914 105453.60883333336 138.0222 2.93 2.93 0 11 3279557.833333333 5072361.333333333 49.94507125 2375763.1666666665 3616455.8166666655 450.2624 8.05 8.05 0 1 PE(16:1/0:0); [M-H]- C21H41N1O7P1 nan nan 77767.44016666665 1698.4345050000002 1461.651125 340175.895 585.4247683333333 210.0438 8.49 8.49 0 3 237706.74833333335 236918.71 217327.40250000003 218078.65666666665 224073.21833333332 361.1053 0.76 0.76 0 13 94047.9265 98096.4825 82036.795 82707.47733333333 88257.31000000001 525.111 0.74 0.74 0 7 28805.818 7698.215766666667 0.0 13909.005083333332 3293.871133333333 466.2933 6.17 6.17 0 1 96189.25393333333 205.20725 113.38815 328606.765 1242.502298333333 208.073 7.14 7.14 0 3 120063.45066666669 203234.15166666664 0.0 33636.77708333333 375544.555 639.5311 7.0 7.0 0 12 368490.3616666666 654196.9 507598.5475 478336.1133333333 385876.2866666666 283.2639 0.76 0.76 0 3 44928.3875 56899.07500000001 0.0 22558.709666666666 25471.91876666667 686.4758 0.87 0.87 0 1 PE(16:1/16:1); [M-H]- C37H69N1O8P1 nan nan 150738.80883333334 27180.341333333334 0.0 81607.80466666666 70940.8815 464.2774 7.85 7.85 0 1 PE(17:1/0:0); [M-H]- C22H43N1O7P1 nan nan 3241213.766666667 2481416.3666666667 5946052.25 3948207.1 2909264.9500000007 155.0272 6.02 6.02 0 14 825713.5433333333 982218.185 0.0 606216.0616666666 633821.8983333333 745.5027 4.29 4.29 0 1 PG(16:1/18:1); [M-H]- C40H74O10P1 nan nan 59727.8685 0.0 0.0 96121.21266666667 34.94154833333334 742.3147 7.22 7.22 0 3 2898124.1 1525416.003333333 1182758.4575 599346.0066666667 575259.1766666666 112.9856 1.74 1.74 0 2 58299.77533333333 95566.925 0.0 63539.226 63656.25633333335 742.5388 4.37 4.37 0 1 Massbank:LQB00594 PE 36:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18- 166573.86500000002 102509.73333333334 0.0 103093.5 94810.952 621.5205 6.1 6.1 0 12 2131461.45 2347044.8000000003 0.0 946249.8066666666 1269965.3933333333 478.2937 7.83 7.83 0 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 nan nan 230609.78000000003 204160.015 0.0 169422.00166666668 162006.28 481.2566 6.75 6.75 0 1 PG(16:1/0:0); [M-H]- C22H42O9P1 nan nan 4725066.866666666 1924131.55 19550.29875 2452660.3166666664 814511.2866666667 146.0458 15.79 15.79 0 2 L-glutamic acid CollisionEnergy:102040 N[C@@H](CCC(=O)O)C(=O)O "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" 1232450.0933333335 946801.0083333332 0.0 948361.7483333334 853174.1933333334 623.5365 6.15 6.15 0 12 569240.385 559296.3383333333 792033.0475 628724.1833333335 737963.7883333334 606.1258 5.1 5.1 0 9 376568.07833333337 282642.5966666667 0.0 201.07095333333336 348.7726083333334 802.5387 7.44 7.44 0 3 562281.0816666667 127003.344 0.0 323456.6049999999 188455.69666666668 464.2774 7.96 7.96 0 1 PE(17:1/0:0); [M-H]- C22H43N1O7P1 nan nan 74269.94499999999 44829.980500000005 11505.5356 79610.28166666666 26451.11 253.217 0.77 0.77 0 3 3444.623133333333 112185.87166666666 0.0 4279.865016666667 50424.503 515.1672 17.0 17.0 0 15 229929.2433333333 90845.133 71.151975 48122.5245 23711.147666666668 617.199 16.96 16.96 0 15 104573.16666666669 34729.942500000005 0.0 64313.42916666667 49476.98483333333 595.5049 6.25 6.25 0 12 99849.02566666668 36383.49816666666 0.0 39547.23433333333 26163.748666666663 742.5385 0.85 0.85 0 1 205159.71333333332 96717.749 0.0 74793.36899999999 57882.363333333335 492.3089 6.47 6.47 0 1 135737.03216666667 103825.3675 82822.408 50520.545166666656 52077.16449999999 229.9641 0.83 0.83 0 6 166894.46566666666 535516.8566666666 28696.20125 69422.46883333333 108838.97166666666 157.0504 1.48 1.48 0 2 212102.0816666667 216726.3683333333 11203.8345 374806.77333333326 318683.97000000003 250.1445 0.74 0.74 0 3 26205.63426666667 85251.08833333333 42324.4835 74121.81666666667 25691.11206666667 307.1581 1.59 1.59 0 5 132734.3233333333 136926.39500000002 116884.009 117497.67933333332 129081.38583333332 779.1816 0.7 0.7 0 7 24748.22055 80098.816 39850.79525 66402.90956666665 20608.17483333333 307.158 1.35 1.35 0 5 394946.1133333333 300482.27 0.0 127226.04333333332 268459.10000000003 452.2781 7.4 7.4 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 93551.771 99577.6325 85337.9325 84740.32849999999 89667.22333333333 589.1237 0.74 0.74 0 7 1342947.6333333333 1272456.5333333334 1540211.2999999998 1274881.05 1157485.566666667 158.9389 1.13 1.13 0 2 225875.35166666663 237446.4566666667 189972.115 195816.15166666664 218074.53333333333 587.1446 0.71 0.71 0 7 5723440.833333333 5978842.833333333 1259256.85 6937564.2 7126875.666666667 469.0285 11.49 11.49 0 7 205839.945 180470.075 0.0 142785.12 150666.88166666665 702.5073 3.31 3.31 0 1 PE(16:0/17:1); [M-H]- C38H73N1O8P1 nan nan 227780.22333333336 250182.98333333337 0.0 158464.64500000002 331252.51166666666 665.5469 6.83 6.83 0 12 149250.60166666668 160844.98666666666 135182.74599999998 149690.93166666667 151416.53333333333 251.0508 1.03 1.03 0 10 291786.88499999995 414707.39166666666 1675.055995 163525.76833333334 105404.81933333332 188.0562 14.93 14.93 0 2 N-ACETYL-DL-GLUTAMIC ACID O=C(N[C@H](C(=O)O)CCC(=O)O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 89595.8835 95926.48583333334 72568.6925 77349.66666666667 84151.71416666666 565.1425 0.72 0.72 0 7 276078.4683333333 43342.98866666667 0.0 251308.6516666667 27200.446333333337 686.5317 6.15 6.15 0 9 16622093.333333334 16749934.833333334 6007983.25 18603534.83333333 20933558.33333333 223.0196 11.49 11.49 0 7 86819.5635 92755.36933333334 77875.75875000001 78375.96166666666 87677.60166666668 843.1938 0.7 0.7 0 7 284919.48233333335 394467.51833333337 144004.45 182497.1691666667 162565.0625 137.0355 1.65 1.65 0 2 UROCANATE OC(=O)\\C=C\\C1=CNC=N1 "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" 264531.875 42002.62466666666 0.0 186381.41333333333 84055.66533333334 702.5073 4.55 4.55 0 1 PE(16:0/17:1); [M-H]- C38H73N1O8P1 nan nan 117653.92516666668 19091.05783333333 0.0 50614.44916666666 21822.31233333333 478.2932 6.6 6.6 0 1 78793.43133333333 95179.06 0.0 30338.577833333333 44005.87283333333 536.1725 16.92 16.92 0 15 158640.8866666667 228351.87666666668 0.0 179336.24666666667 202041.77 716.5225 4.47 4.47 0 1 Massbank:LQB00175 PE 34:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC 1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17- 8815.985616666667 226588.66666666663 28.17543 9530.901766666668 57680.893833333335 596.1938 17.03 17.03 0 15 134191.045 115605.80133333332 144488.6325 141348.9533333333 118261.88533333334 131.0493 1.19 1.19 0 11 374985.7733333334 291152.16000000003 0.0 308443.4083333333 261212.38333333333 481.2566 7.01 7.01 0 1 PG(16:1/0:0); [M-H]- C22H42O9P1 nan nan 242629.325 261598.96666666665 213051.3325 217160.0816666667 239830.045 651.1572 0.71 0.71 0 7 373163.32666666666 375010.4749999999 78474.2125 420916.82666666666 450453.18333333335 879.0431 11.49 11.49 0 7 403318.7933333333 448423.9366666667 570644.7775000001 489228.4983333333 449675.3916666666 224.9707 17.15 17.15 0 16 35665.495833333334 36039.95383333333 37759.71875 36098.52183333333 36251.017 325.1838 19.48 19.48 0 3 501792.6 625065.1933333334 449460.1025 554531.4316666666 474861.2966666667 255.2327 0.77 0.77 0 3 11278227.333333334 12195570.333333334 2700715.275 13480174.166666666 13716560.833333334 387.0259 11.49 11.49 0 7 47762.444500000005 41460.19833333333 1074.01689 43488.94083333333 43496.838 163.0763 0.84 0.84 0 4 244343.2483333333 130768.164 0.0 107463.64733333334 93336.40266666666 466.2934 6.59 6.59 0 1 1874993.116666667 2015322.2833333327 391466.32000000007 2283501.466666667 2344276.283333333 633.0346 11.49 11.49 0 7 100545.0145 93835.436 68874.90125 76631.65883333332 78774.6425 251.0509 0.83 0.83 0 10 137642.55916666667 118482.40433333332 0.0 80047.07633333335 79936.97583333333 728.5229 3.23 3.23 0 1 72677.60016666666 75409.80983333333 65031.41975 66071.38333333335 69542.16533333334 717.1485 0.73 0.73 0 7 603845.4783333334 628420.1666666667 531889.105 616859.9183333333 576314.6200000001 211.0101 0.87 0.87 0 7 1790853.6166666665 1970772.0833333333 53.261445 1404262.3566666667 1741850.7166666668 719.4877 4.37 4.37 0 1 Massbank:LQB00238 PG 32:1 CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCC 1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14- 331713.10500000004 252187.32166666663 27.9412675 138539.25333333333 159791.23666666666 702.5075 0.85 0.85 0 1 175354.4325 189471.6733333333 0.0 114278.27566666668 131851.63483333334 675.5674 5.89 5.89 0 12 30555.56333333333 39232.308 2631.63585 49366.18983333333 62403.10916666667 756.0386 11.49 11.49 0 7 183193.5433333333 192210.20333333328 166343.1275 178673.76499999998 182321.62666666668 187.0384 1.03 1.03 0 10 5330782.283333333 5528641.916666667 5262386.325 5562523.166666667 5616579.583333333 426.9674 1.19 1.19 0 3 275127.8483333333 217017.34166666665 0.0 140418.43916666668 133231.14433333336 464.2776 6.67 6.67 0 1 1645535.3833333335 1623765.3833333335 1958078.425 1752118.4666666666 1728305.0166666666 416.1446 14.18 14.18 0 9 20551599.666666668 20817233.0 5756252.125 23946097.33333333 24276668.666666668 305.0227 11.49 11.49 0 7 85149.765 89106.71583333332 77359.73250000001 79047.47499999999 82448.03749999999 653.1363 0.73 0.73 0 7 79102.84283333334 103568.33266666668 90121.2925 77885.85483333333 58597.55483333333 325.1838 1.46 1.46 0 3 306146.78833333333 318469.08666666667 323240.49 333402.87666666665 341082.3166666667 211.0102 1.13 1.13 0 7 1905634.1833333336 1817993.8666666665 2603057.5 2104217.95 2116440.5666666664 543.1306 5.09 5.09 0 9 121494.5395 109051.95183333335 90043.52625 53359.364166666666 52633.03116666666 227.9663 0.83 0.83 0 6 105049.56566666666 70842.59116666667 53325.2185 73412.50183333333 35920.17733333333 117.0193 11.2 11.2 0 2 Massbank:PR101002 Succinic acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid OC(=O)CCC(O)=O 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 1539497.1333333335 852510.0100000001 189707.4 847002.2233333333 383551.2266666666 117.0193 9.29 9.29 0 2 ReSpect:PT211770 Succinis acid|Succinate|Butanedioic acid|Ethylene Dicarboxylic Acid|Asuccin|Amber acid|Dihydrofumaric acid|Wormwood acid|Dicarboxylic Acid C4|1,2-Ethanedicarboxylic acid|butanedioic acid C(CC(=O)O)C(=O)O 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H 25993.70133333333 24252.006500000003 48525.39025 33973.8135 16603.886500000004 311.1682 0.93 0.93 0 3 70746.6695 81571.565 0.0 47402.20816666667 44329.92433333333 686.4761 4.5 4.5 0 1 PE(16:1/16:1); [M-H]- C37H69N1O8P1 nan nan 89262.17433333334 93804.05766666667 87648.9825 85500.50833333333 93013.19466666668 595.1532 0.72 0.72 0 7 122287.11416666664 115804.08583333332 141157.601 106195.945 97020.50166666666 283.2639 19.48 19.48 0 3 15146568.0 16909416.166666668 836873.3200000001 12073194.666666666 12880626.0 156.9907 9.9 9.9 0 7 185809.4633333333 1307.7041 277.59175 404490.827 5223.15745 208.0748 7.16 7.16 0 3 390296.43333333335 580586.8983333333 67.0743485 355339.95166666666 430615.945 714.5078 4.43 4.43 0 1 Massbank:LQB00571 PE 34:2 CCCCCCCC\\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN 1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17- 2325733.1333333333 2496126.8166666664 49.86495125 1535092.5833333333 2081890.666666667 649.5531 6.0 6.0 0 12 887887.4283333333 813243.2766666667 1142328.35 673811.19 502957.2783333333 158.9389 0.75 0.75 0 2 585704.1849999999 928371.46 0.0 317817.28833333333 476873.25 452.2781 7.81 7.81 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 13722864.5 14318364.0 16071244.75 15394393.833333334 13493894.0 426.9674 0.94 0.94 0 3 178137.37999999998 166131.25166666668 275527.625 208948.75333333333 204546.565 815.1987 5.1 5.1 0 9 45255.66716666667 38187.97183333334 35476.871750000006 33565.359 53357.67633333334 132.0512 1.19 1.19 0 3 58262.374 66021.88283333332 5376.2189 79881.97033333333 86174.0715 838.0413 11.49 11.49 0 7 168184.1516666667 172942.165 26062.724 214844.17833333332 216283.0266666667 961.0456 11.49 11.49 0 7 456534.54 784019.415 0.0 269995.4766666667 457035.8583333333 450.2625 7.58 7.58 0 1 PE(16:1/0:0); [M-H]- C21H41N1O7P1 nan nan 137974.53666666665 200357.74166666667 215010.78500000003 160161.06999999998 129407.469 325.1837 1.2 1.2 0 3 Dodecylbenzenesulfonic acid CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O "InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)" 2998255.966666667 3580997.283333333 66.93965 1836960.7333333332 2391108.033333333 452.2783 7.97 7.97 0 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 5812728.333333333 5216916.083333333 8484121.625 6960785.916666667 6395961.5 139.0193 2.93 2.93 0 11 71164.924 14408.405066666666 0.0 35362.63658333333 18006.957416666668 742.5385 3.24 3.24 0 1 120787.91666666669 257854.42166666663 169667.83000000002 160578.16266666667 110874.1325 265.1474 1.19 1.19 0 3 Massbank:AU406656 Lauryl sulfate|dodecyl hydrogen sulfate|(Dodecyloxy)sulfonic acid|Dodecyl sulfate CCCCCCCCCCCCOS(=O)(=O)O 1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) 313547.33166666667 811.9806666666667 1473.04575 771777.87 3723.6437 210.0684 7.16 7.16 0 3 184102.13083333333 208927.63 22084.7045 221845.27 251100.9533333333 233.1544 0.74 0.74 0 3 -0.997 0 0.7885 0 1273 1274 14 Cosine 0.7885 264.245 264 0.7688 0 1167 1404 1 Cosine 0.7688 26.016 26 0.8477 0 1167 1162 1 Cosine 0.8477 -2.014 -2 0.8834 0 1167 1165 1 Cosine 0.8834 4.978 4 0.7811 0 1167 1169 1 Cosine 0.7811 28.029 28 0.9011 0 1167 1171 1 Cosine 0.9011 30.995 30 0.7779 0 1167 1180 1 Cosine 0.7779 238.229 238 0.818 0 1167 1395 1 Cosine 0.818 27.904 27 0.8541 0 991 2711 3 Cosine 0.8541 -0.0 0 0.9161 0 991 2713 3 Cosine 0.9161 -14.016 -14 0.8708 0 991 2707 3 Cosine 0.8708 14.015 14 0.871 0 991 549 3 Cosine 0.871 14.015 14 0.8824 0 991 911 3 Cosine 0.8824 -27.904 -27 0.8482 0 991 427 3 Cosine 0.8482 -55.936 -55 0.8392 0 991 449 3 Cosine 0.8392 -57.951 -57 0.8458 0 991 455 3 Cosine 0.8458 -0.0 0 0.9178 0 991 933 3 Cosine 0.9178 14.016 14 0.8344 0 991 981 3 Cosine 0.8344 -205.007 -205 0.7916 0 2274 2245 7 Cosine 0.7916 -82.003 -82 0.9746 0 2274 2254 7 Cosine 0.9746 -164.006 -164 0.7402 0 2274 2225 7 Cosine 0.7402 -287.01 -287 0.7422 0 2274 2238 7 Cosine 0.7422 -123.004 -123 0.8664 0 2274 2233 7 Cosine 0.8664 -41.001 -41 0.9192 0 2274 2242 7 Cosine 0.9192 41.001 41 0.9579 0 2274 2248 7 Cosine 0.9579 -0.0 0 0.9894 0 933 2713 3 Cosine 0.9894 -14.016 -14 0.9496 0 933 2707 3 Cosine 0.9496 103.095 103 0.8367 0 933 1551 3 Cosine 0.8367 14.015 14 0.9514 0 933 549 3 Cosine 0.9514 14.015 14 0.9584 0 933 911 3 Cosine 0.9584 -27.904 -27 0.8961 0 933 427 3 Cosine 0.8961 0.0 0 0.8661 0 933 464 3 Cosine 0.8661 -14.016 -14 0.9067 0 933 981 3 Cosine 0.9067 164.006 164 0.9507 0 2246 2245 7 Cosine 0.9507 -287.01 -287 0.7332 0 2246 2254 7 Cosine 0.7332 82.003 82 0.9753 0 2246 2238 7 Cosine 0.9753 -82.003 -82 0.9693 0 2246 2244 7 Cosine 0.9693 328.012 328 0.7619 0 2246 2250 7 Cosine 0.7619 -246.009 -246 0.8243 0 2246 2243 7 Cosine 0.8243 -164.006 -164 0.9096 0 2246 2240 7 Cosine 0.9096 246.009 246 0.8569 0 2246 2233 7 Cosine 0.8569 -410.014 -410 0.8516 0 2246 2248 7 Cosine 0.8516 328.011 328 0.8932 0 2246 2242 7 Cosine 0.8932 0.0 0 0.8534 0 622 350 4 Cosine 0.8534 42.01 42 0.9677 0 77 121 7 Cosine 0.9677 256.118 256 0.944 0 77 436 7 Cosine 0.944 64.012 64 0.9832 0 77 62 7 Cosine 0.9832 128.025 128 0.882 0 77 42 7 Cosine 0.882 56.004 56 0.9049 0 77 54 7 Cosine 0.9049 -22.002 -22 0.9314 0 77 106 7 Cosine 0.9314 256.118 256 0.9676 0 77 737 7 Cosine 0.9676 364.088 364 0.9191 0 77 1051 7 Cosine 0.9191 310.138 310 0.9489 0 77 2055 7 Cosine 0.9489 326.111 326 0.9605 0 77 2216 7 Cosine 0.9605 -16.979 -16 0.8133 0 1404 1305 1 Cosine 0.8133 -16.979 -16 0.8965 0 1404 1384 1 Cosine 0.8965 0.0 0 0.776 0 1404 1389 1 Cosine 0.776 -2.016 -2 0.908 0 1404 1390 1 Cosine 0.908 26.015 26 0.9393 0 1404 1395 1 Cosine 0.9393 2.016 2 0.9359 0 1404 1415 1 Cosine 0.9359 30.994 30 0.8901 0 1404 1636 1 Cosine 0.8901 30.994 30 0.8634 0 1404 1768 1 Cosine 0.8634 30.994 30 0.8974 0 1404 1784 1 Cosine 0.8974 0.0 0 0.8135 0 1416 1577 3 Cosine 0.8135 325.178 325 0.8354 0 1416 1536 3 Cosine 0.8354 534.24 534 0.8055 0 1416 1500 3 Cosine 0.8055 -325.178 -325 0.8364 0 1536 1577 3 Cosine 0.8364 -209.062 -209 0.968 0 1536 1500 3 Cosine 0.968 -209.072 -209 0.9857 0 1536 1525 3 Cosine 0.9857 209.064 209 0.9696 0 1536 1551 3 Cosine 0.9696 26.016 26 0.943 0 1176 1191 1 Cosine 0.943 -14.015 -14 0.9254 0 1176 1174 1 Cosine 0.9254 14.016 14 0.9163 0 1176 422 1 Cosine 0.9163 -14.016 -14 0.9134 0 1176 437 1 Cosine 0.9134 -14.016 -14 0.9188 0 1176 898 1 Cosine 0.9188 14.016 14 0.776 0 1176 1141 1 Cosine 0.776 14.016 14 0.8757 0 1176 1169 1 Cosine 0.8757 12.0 12 0.7647 0 1176 1180 1 Cosine 0.7647 264.246 264 0.8633 0 1176 1762 1 Cosine 0.8633 264.246 264 0.8427 0 1176 1781 1 Cosine 0.8427 170.035 170 0.8861 0 121 42 7 Cosine 0.8861 98.014 98 0.9366 0 121 54 7 Cosine 0.9366 106.023 106 0.9806 0 121 62 7 Cosine 0.9806 64.012 64 0.9475 0 121 106 7 Cosine 0.9475 214.108 214 0.9181 0 121 436 7 Cosine 0.9181 214.108 214 0.9404 0 121 737 7 Cosine 0.9404 322.078 322 0.9502 0 121 1051 7 Cosine 0.9502 268.127 268 0.9218 0 121 2055 7 Cosine 0.9218 284.101 284 0.9336 0 121 2216 7 Cosine 0.9336 455.502 455 0.9836 0 1277 1354 9 Cosine 0.9836 26.015 26 0.9789 0 1277 1300 9 Cosine 0.9789 -41.92 -41 0.8007 0 2435 1971 2 Cosine 0.8007 -41.92 -41 0.8924 0 2435 2132 2 Cosine 0.8924 0.0 0 0.9704 0 2435 755 2 Cosine 0.9704 0.0 0 0.9815 0 2435 128 2 Cosine 0.9815 64.013 64 0.8894 0 54 39 7 Cosine 0.8894 192.038 192 0.7773 0 54 13 7 Cosine 0.7773 -8.009 -8 0.9343 0 54 62 7 Cosine 0.9343 290.157 290 0.778 0 54 360 7 Cosine 0.778 128.025 128 0.8295 0 54 24 7 Cosine 0.8295 72.021 72 0.8709 0 54 42 7 Cosine 0.8709 34.002 34 0.9662 0 54 106 7 Cosine 0.9662 420.092 420 0.9202 0 54 1051 7 Cosine 0.9202 28.031 28 0.9515 0 428 455 3 Cosine 0.9515 2.016 2 0.9489 0 428 427 3 Cosine 0.9489 74.019 74 0.8665 0 240 175 8 Cosine 0.8665 14.015 14 0.9342 0 391 1174 1 Cosine 0.9342 26.015 26 0.9159 0 391 399 1 Cosine 0.9159 -14.016 -14 0.8916 0 391 422 1 Cosine 0.8916 14.016 14 0.9276 0 391 437 1 Cosine 0.9276 14.016 14 0.9111 0 391 898 1 Cosine 0.9111 0.0 0 0.9544 0 391 1140 1 Cosine 0.9544 26.016 26 0.9395 0 391 1145 1 Cosine 0.9395 -16.98 -16 0.8881 0 391 1165 1 Cosine 0.8881 -0.001 0 0.9639 0 898 1174 1 Cosine 0.9639 -26.015 -26 0.9106 0 898 444 1 Cosine 0.9106 0.0 0 0.9552 0 898 437 1 Cosine 0.9552 26.014 26 0.9127 0 898 1187 1 Cosine 0.9127 -14.016 -14 0.9228 0 898 1140 1 Cosine 0.9228 -30.996 -30 0.8904 0 898 1165 1 Cosine 0.8904 -28.032 -28 0.8664 0 898 1169 1 Cosine 0.8664 28.031 28 0.8647 0 898 1186 1 Cosine 0.8647 -376.323 -376 0.7182 0 1247 831 3 Cosine 0.7182 -376.323 -376 0.7147 0 1247 556 3 Cosine 0.7147 -161.069 -161 0.9115 0 1247 1656 3 Cosine 0.9115 320.131 320 0.9243 0 62 436 7 Cosine 0.9243 64.013 64 0.901 0 62 42 7 Cosine 0.901 42.011 42 0.9536 0 62 106 7 Cosine 0.9536 320.13 320 0.9472 0 62 737 7 Cosine 0.9472 428.101 428 0.9403 0 62 1051 7 Cosine 0.9403 374.15 374 0.9286 0 62 2055 7 Cosine 0.9286 390.124 390 0.9402 0 62 2216 7 Cosine 0.9402 281.224 281 0.9014 0 1162 1376 1 Cosine 0.9014 28.03 28 0.8421 0 1162 1165 1 Cosine 0.8421 30.994 30 0.8952 0 1162 1169 1 Cosine 0.8952 264.245 264 0.9214 0 1162 1395 1 Cosine 0.9214 -451.268 -451 0.9164 0 1795 1743 1 Cosine 0.9164 -451.269 -451 0.9197 0 1795 1794 1 Cosine 0.9197 69.993 69 0.9621 0 2216 436 7 Cosine 0.9621 91.958 91 0.7888 0 2216 360 7 Cosine 0.7888 -82.003 -82 0.8373 0 2216 2250 7 Cosine 0.8373 69.993 69 0.9904 0 2216 737 7 Cosine 0.9904 -37.977 -37 0.8853 0 2216 1051 7 Cosine 0.8853 15.974 15 0.9867 0 2216 2055 7 Cosine 0.9867 -16.979 -16 0.7602 0 1389 1384 1 Cosine 0.7602 -26.015 -26 0.7664 0 1389 1395 1 Cosine 0.7664 107.97 107 0.8713 0 1051 436 7 Cosine 0.8713 492.113 492 0.8622 0 1051 42 7 Cosine 0.8622 107.97 107 0.8915 0 1051 737 7 Cosine 0.8915 386.09 386 0.9314 0 1051 106 7 Cosine 0.9314 -53.951 -53 0.8726 0 1051 2055 7 Cosine 0.8726 82.003 82 0.9474 0 2233 2245 7 Cosine 0.9474 -41.001 -41 0.894 0 2233 2254 7 Cosine 0.894 -41.002 -41 0.7165 0 2233 2225 7 Cosine 0.7165 164.006 164 0.9181 0 2233 2238 7 Cosine 0.9181 328.012 328 0.8082 0 2233 2244 7 Cosine 0.8082 410.014 410 0.7661 0 2233 2240 7 Cosine 0.7661 -82.003 -82 0.9096 0 2233 2242 7 Cosine 0.9096 -164.005 -164 0.9088 0 2233 2248 7 Cosine 0.9088 -132.061 -132 0.8219 0 1300 1297 9 Cosine 0.8219 429.487 429 0.9826 0 1300 1354 9 Cosine 0.9826 128.025 128 0.9258 0 13 39 7 Cosine 0.9258 -1.979 -1 0.7697 0 13 84 7 Cosine 0.7697 128.024 128 0.7751 0 13 7 7 Cosine 0.7751 64.012 64 0.9564 0 13 10 7 Cosine 0.9564 64.012 64 0.9567 0 13 24 7 Cosine 0.9567 62.033 62 0.8204 0 13 92 7 Cosine 0.8204 226.039 226 0.7922 0 13 106 7 Cosine 0.7922 190.058 190 0.7334 0 13 115 7 Cosine 0.7334 -156.033 -156 0.9408 0 1267 1263 12 Cosine 0.9408 -82.003 -82 0.9631 0 2245 2238 7 Cosine 0.9631 -328.012 -328 0.831 0 2245 2240 7 Cosine 0.831 164.005 164 0.8764 0 2245 2242 7 Cosine 0.8764 -410.015 -410 0.7383 0 2245 2243 7 Cosine 0.7383 -246.009 -246 0.8703 0 2245 2244 7 Cosine 0.8703 -246.008 -246 0.8351 0 2245 2248 7 Cosine 0.8351 -123.004 -123 0.8284 0 2245 2254 7 Cosine 0.8284 -27.995 -27 0.7103 0 2595 2666 16 Cosine 0.7103 14.016 14 0.9339 0 1602 1376 1 Cosine 0.9339 28.031 28 0.9434 0 1602 1743 1 Cosine 0.9434 26.015 26 0.9351 0 1602 1636 1 Cosine 0.9351 14.016 14 0.9329 0 1602 1762 1 Cosine 0.9329 14.016 14 0.9252 0 1602 1781 1 Cosine 0.9252 264.246 264 0.9373 0 1602 1169 1 Cosine 0.9373 30.994 30 0.8901 0 1602 1395 1 Cosine 0.8901 -0.0 0 0.967 0 1602 1761 1 Cosine 0.967 26.015 26 0.9084 0 1602 1784 1 Cosine 0.9084 28.031 28 0.9187 0 1602 1794 1 Cosine 0.9187 -61.024 -61 0.8648 0 2713 104 3 Cosine 0.8648 -78.014 -78 0.8704 0 2713 116 3 Cosine 0.8704 -27.905 -27 0.8843 0 2713 427 3 Cosine 0.8843 -0.0 0 0.8798 0 2713 464 3 Cosine 0.8798 14.015 14 0.9417 0 2713 549 3 Cosine 0.9417 14.015 14 0.9395 0 2713 911 3 Cosine 0.9395 14.015 14 0.8877 0 2713 981 3 Cosine 0.8877 14.015 14 0.9647 0 2713 2707 3 Cosine 0.9647 -106.422 -106 0.7348 0 1261 1220 9 Cosine 0.7348 26.016 26 0.9515 0 1261 1297 9 Cosine 0.9515 296.403 296 0.8273 0 1261 2440 9 Cosine 0.8273 -0.082 0 0.9861 0 160 145 13 Cosine 0.9861 98.015 98 0.8965 0 106 39 7 Cosine 0.8965 256.155 256 0.7916 0 106 360 7 Cosine 0.7916 162.027 162 0.8435 0 106 24 7 Cosine 0.8435 106.023 106 0.8914 0 106 42 7 Cosine 0.8914 -1.998 -1 0.9341 0 696 287 6 Cosine 0.9341 0.0 0 0.9565 0 696 289 6 Cosine 0.9565 1.998 1 0.9849 0 696 697 6 Cosine 0.9849 -0.0 0 0.9826 0 437 1174 1 Cosine 0.9826 26.016 26 0.9231 0 437 444 1 Cosine 0.9231 -14.016 -14 0.9191 0 437 1140 1 Cosine 0.9191 -30.995 -30 0.9071 0 437 1165 1 Cosine 0.9071 -28.031 -28 0.8584 0 437 1169 1 Cosine 0.8584 26.015 26 0.921 0 437 1187 1 Cosine 0.921 -14.016 -14 0.9124 0 444 1191 1 Cosine 0.9124 -26.016 -26 0.9263 0 444 1174 1 Cosine 0.9263 14.016 14 0.9231 0 444 399 1 Cosine 0.9231 -14.016 -14 0.8936 0 444 1145 1 Cosine 0.8936 -30.996 -30 0.8919 0 444 1171 1 Cosine 0.8919 -0.001 0 0.9832 0 444 1187 1 Cosine 0.9832 0.0 0 0.9759 0 556 831 3 Cosine 0.9759 55.079 55 0.7143 0 556 1533 3 Cosine 0.7143 -537.391 -537 0.743 0 556 1656 3 Cosine 0.743 -14.015 -14 0.9154 0 1187 1191 1 Cosine 0.9154 26.015 26 0.926 0 1187 1174 1 Cosine 0.926 30.995 30 0.8912 0 1187 1171 1 Cosine 0.8912 14.015 14 0.9217 0 1187 399 1 Cosine 0.9217 14.015 14 0.8878 0 1187 1145 1 Cosine 0.8878 21.965 21 0.7833 0 360 436 7 Cosine 0.7833 21.965 21 0.7943 0 360 737 7 Cosine 0.7943 75.984 75 0.7782 0 360 2055 7 Cosine 0.7782 -28.032 -28 0.8768 0 1323 1376 1 Cosine 0.8768 -16.979 -16 0.8386 0 1323 1390 1 Cosine 0.8386 2.016 2 0.8786 0 1323 1305 1 Cosine 0.8786 222.199 222 0.8426 0 1323 439 1 Cosine 0.8426 222.199 222 0.9025 0 1323 1186 1 Cosine 0.9025 -2.016 -2 0.872 0 1323 1384 1 Cosine 0.872 -0.0 0 0.9022 0 1323 1388 1 Cosine 0.9022 -16.979 -16 0.8297 0 1323 1415 1 Cosine 0.8297 -16.979 -16 0.9247 0 1395 1376 1 Cosine 0.9247 -28.031 -28 0.9204 0 1395 1390 1 Cosine 0.9204 28.031 28 0.9619 0 1395 1415 1 Cosine 0.9619 233.251 233 0.8575 0 1395 1169 1 Cosine 0.8575 25.09 25 0.8649 0 1525 116 3 Cosine 0.8649 -0.008 0 0.9724 0 1525 1551 3 Cosine 0.9724 117.119 117 0.85 0 1525 911 3 Cosine 0.85 -2.004 -2 0.9568 0 1525 1533 3 Cosine 0.9568 0.01 0 0.9782 0 1525 1500 3 Cosine 0.9782 -1.979 -1 0.8763 0 1525 1822 3 Cosine 0.8763 45.152 45 0.8679 0 1525 455 3 Cosine 0.8679 42.08 42 0.8554 0 1525 104 3 Cosine 0.8554 47.168 47 0.8667 0 1525 449 3 Cosine 0.8667 0.0 0 0.9408 0 697 287 6 Cosine 0.9408 1.998 1 0.9711 0 697 289 6 Cosine 0.9711 -92.029 -92 0.8942 0 549 116 3 Cosine 0.8942 -0.0 0 0.9665 0 549 2707 3 Cosine 0.9665 -75.039 -75 0.8905 0 549 104 3 Cosine 0.8905 -41.92 -41 0.8941 0 549 427 3 Cosine 0.8941 -69.951 -69 0.8926 0 549 449 3 Cosine 0.8926 -14.015 -14 0.9068 0 549 464 3 Cosine 0.9068 0.0 0 0.942 0 549 911 3 Cosine 0.942 -0.997 0 0.8537 0 1124 1126 11 Cosine 0.8537 -6.973 -6 0.7421 0 1124 845 11 Cosine 0.7421 0.0 0 0.9709 0 1794 1743 1 Cosine 0.9709 2.016 2 0.9265 0 1794 1636 1 Cosine 0.9265 14.015 14 0.9456 0 1794 1762 1 Cosine 0.9456 14.015 14 0.9395 0 1794 1781 1 Cosine 0.9395 2.016 2 0.9393 0 1794 1784 1 Cosine 0.9393 14.015 14 0.9564 0 1794 1388 1 Cosine 0.9564 236.214 236 0.9256 0 1794 1186 1 Cosine 0.9256 28.031 28 0.9416 0 1794 1761 1 Cosine 0.9416 -1.971 -1 0.8621 0 1822 1551 3 Cosine 0.8621 0.025 0 0.7843 0 1822 1533 3 Cosine 0.7843 45.189 45 0.799 0 1822 449 3 Cosine 0.799 43.173 43 0.7999 0 1822 455 3 Cosine 0.7999 216.924 216 0.7648 0 1822 858 3 Cosine 0.7648 254.071 254 0.7038 0 115 10 7 Cosine 0.7038 126.046 126 0.7485 0 115 24 7 Cosine 0.7485 128.025 128 0.75 0 115 92 7 Cosine 0.75 -26.016 -26 0.868 0 1305 1376 1 Cosine 0.868 -12.0 -12 0.7134 0 1305 1382 1 Cosine 0.7134 -0.0 0 0.8605 0 1305 1384 1 Cosine 0.8605 2.016 2 0.8769 0 1305 1388 1 Cosine 0.8769 25.081 25 0.8494 0 1551 116 3 Cosine 0.8494 47.16 47 0.8558 0 1551 449 3 Cosine 0.8558 0.002 0 0.9575 0 1551 1500 3 Cosine 0.9575 1.995 1 0.9334 0 1551 1533 3 Cosine 0.9334 -18.011 -18 0.8022 0 1412 1285 12 Cosine 0.8022 -15.995 -15 0.9163 0 1412 1298 12 Cosine 0.9163 -44.026 -44 0.821 0 1412 1327 12 Cosine 0.821 26.016 26 0.8486 0 1412 1391 12 Cosine 0.8486 0.0 0 0.9929 0 427 2711 3 Cosine 0.9929 -41.92 -41 0.8956 0 427 2707 3 Cosine 0.8956 30.047 30 0.9608 0 427 455 3 Cosine 0.9608 -33.119 -33 0.9358 0 427 104 3 Cosine 0.9358 28.031 28 0.9499 0 427 449 3 Cosine 0.9499 205.219 205 0.8174 0 439 1390 1 Cosine 0.8174 222.198 222 0.8648 0 439 1388 1 Cosine 0.8648 -0.0 0 0.9196 0 439 1186 1 Cosine 0.9196 238.23 238 0.8756 0 1762 1191 1 Cosine 0.8756 -14.015 -14 0.9389 0 1762 1743 1 Cosine 0.9389 -11.999 -11 0.9376 0 1762 1636 1 Cosine 0.9376 11.999 11 0.9124 0 1762 1768 1 Cosine 0.9124 14.016 14 0.9502 0 1762 1761 1 Cosine 0.9502 0.0 0 0.9738 0 1762 1781 1 Cosine 0.9738 11.999 11 0.9414 0 1762 1784 1 Cosine 0.9414 30.995 30 0.9112 0 1165 1174 1 Cosine 0.9112 26.015 26 0.9128 0 1165 1171 1 Cosine 0.9128 264.246 264 0.8412 0 1165 1415 1 Cosine 0.8412 -16.98 -16 0.8738 0 1165 1140 1 Cosine 0.8738 -534.24 -534 0.8023 0 1577 1500 3 Cosine 0.8023 -4.034 -4 0.7871 0 1010 1971 2 Cosine 0.7871 44.065 44 0.7955 0 1010 980 2 Cosine 0.7955 24.05 24 0.8386 0 1010 1002 2 Cosine 0.8386 -33.06 -33 0.7722 0 1010 2542 2 Cosine 0.7722 250.23 250 0.8904 0 1169 1376 1 Cosine 0.8904 28.031 28 0.8739 0 1169 1174 1 Cosine 0.8739 264.245 264 0.9387 0 1169 1761 1 Cosine 0.9387 -44.026 -44 0.7495 0 1285 1391 12 Cosine 0.7495 26.016 26 0.929 0 1285 1327 12 Cosine 0.929 28.033 28 0.8303 0 1285 1263 12 Cosine 0.8303 -2.016 -2 0.8089 0 1285 1298 12 Cosine 0.8089 14.015 14 0.9328 0 1761 1376 1 Cosine 0.9328 -28.031 -28 0.9251 0 1761 1743 1 Cosine 0.9251 -26.016 -26 0.9204 0 1761 1636 1 Cosine 0.9204 26.016 26 0.9081 0 1761 1768 1 Cosine 0.9081 14.016 14 0.9413 0 1761 1781 1 Cosine 0.9413 26.015 26 0.9335 0 1761 1784 1 Cosine 0.9335 205.219 205 0.8737 0 1390 1186 1 Cosine 0.8737 -16.979 -16 0.9191 0 1390 1388 1 Cosine 0.9191 0.0 0 0.9603 0 1390 1415 1 Cosine 0.9603 -29.027 -29 0.8064 0 2542 1971 2 Cosine 0.8064 -9.01 -9 0.7285 0 2542 1002 2 Cosine 0.7285 42.01 42 0.736 0 2542 2470 2 Cosine 0.736 -42.01 -42 0.7235 0 1298 1391 12 Cosine 0.7235 28.032 28 0.8165 0 1298 1327 12 Cosine 0.8165 26.017 26 0.8828 0 1298 1263 12 Cosine 0.8828 -80.406 -80 0.7748 0 1220 1297 9 Cosine 0.7748 189.981 189 0.8682 0 1220 2440 9 Cosine 0.8682 -209.073 -209 0.8858 0 1220 1223 9 Cosine 0.8858 -537.391 -537 0.749 0 1656 831 3 Cosine 0.749 238.23 238 0.8634 0 1781 1191 1 Cosine 0.8634 -14.015 -14 0.9305 0 1781 1743 1 Cosine 0.9305 -11.999 -11 0.9296 0 1781 1636 1 Cosine 0.9296 -11.999 -11 0.9041 0 1781 1768 1 Cosine 0.9041 11.999 11 0.9325 0 1781 1784 1 Cosine 0.9325 -30.047 -30 0.9616 0 455 2711 3 Cosine 0.9616 2.016 2 0.9443 0 455 449 3 Cosine 0.9443 21.005 21 0.8639 0 2629 2615 15 Cosine 0.8639 102.032 102 0.7601 0 2629 2621 15 Cosine 0.7601 -81.027 -81 0.8265 0 2629 2634 15 Cosine 0.8265 -81.026 -81 0.8631 0 2621 2615 15 Cosine 0.8631 21.005 21 0.8663 0 2621 2634 15 Cosine 0.8663 54.048 54 0.8653 0 1327 1263 12 Cosine 0.8653 40.031 40 0.7342 0 422 1191 1 Cosine 0.7342 0.0 0 0.7785 0 422 1141 1 Cosine 0.7785 264.245 264 0.7535 0 422 1382 1 Cosine 0.7535 14.016 14 0.9019 0 422 1140 1 Cosine 0.9019 14.016 14 0.7963 0 1376 1382 1 Cosine 0.7963 26.016 26 0.9624 0 1376 1384 1 Cosine 0.9624 28.031 28 0.9587 0 1376 1388 1 Cosine 0.9587 -1.998 -1 0.9202 0 289 287 6 Cosine 0.9202 20.015 20 0.7218 0 980 1002 2 Cosine 0.7218 16.99 16 0.9303 0 104 116 3 Cosine 0.9303 -75.039 -75 0.885 0 104 2707 3 Cosine 0.885 -75.039 -75 0.8749 0 104 911 3 Cosine 0.8749 -5.088 -5 0.9391 0 104 449 3 Cosine 0.9391 118.093 118 0.9176 0 104 801 3 Cosine 0.9176 -0.0 0 0.8187 0 999 970 5 Cosine 0.8187 192.037 192 0.8825 0 10 39 7 Cosine 0.8825 62.033 62 0.788 0 10 84 7 Cosine 0.788 64.012 64 0.8001 0 10 7 7 Cosine 0.8001 128.024 128 0.9277 0 10 24 7 Cosine 0.9277 126.045 126 0.8251 0 10 92 7 Cosine 0.8251 2.016 2 0.9401 0 1636 1743 1 Cosine 0.9401 14.015 14 0.9203 0 1636 1384 1 Cosine 0.9203 0.0 0 0.9293 0 1636 1768 1 Cosine 0.9293 -0.0 0 0.9682 0 1636 1784 1 Cosine 0.9682 64.013 64 0.7517 0 101 92 7 Cosine 0.7517 41.92 41 0.7924 0 755 1971 2 Cosine 0.7924 41.92 41 0.8754 0 755 2132 2 Cosine 0.8754 0.0 0 0.9823 0 755 128 2 Cosine 0.9823 64.013 64 0.9605 0 39 24 7 Cosine 0.9605 -8.009 -8 0.7887 0 39 42 7 Cosine 0.7887 164.006 164 0.9066 0 2244 2238 7 Cosine 0.9066 -82.003 -82 0.9408 0 2244 2240 7 Cosine 0.9408 410.015 410 0.8091 0 2244 2242 7 Cosine 0.8091 -164.006 -164 0.8814 0 2244 2243 7 Cosine 0.8814 -492.017 -492 0.7615 0 2244 2248 7 Cosine 0.7615 246.009 246 0.8334 0 2244 2250 7 Cosine 0.8334 -16.98 -16 0.8592 0 1145 1171 1 Cosine 0.8592 0.0 0 0.9288 0 1145 399 1 Cosine 0.9288 26.016 26 0.9682 0 1145 1140 1 Cosine 0.9682 10.021 10 0.8266 0 1391 1254 12 Cosine 0.8266 -15.994 -15 0.8947 0 1391 1263 12 Cosine 0.8947 0.0 0 0.9596 0 607 264 10 Cosine 0.9596 -87.994 -87 0.7192 0 65 92 7 Cosine 0.7192 270.387 270 0.8678 0 1297 2440 9 Cosine 0.8678 -12.01 -12 0.7782 0 2250 436 7 Cosine 0.7782 -12.009 -12 0.7963 0 2250 737 7 Cosine 0.7963 -66.029 -66 0.7794 0 2250 2055 7 Cosine 0.7794 164.006 164 0.9056 0 2250 2240 7 Cosine 0.9056 20.016 20 0.7437 0 1002 1971 2 Cosine 0.7437 14.015 14 0.7917 0 1191 1180 1 Cosine 0.7917 12.0 12 0.7922 0 1382 1384 1 Cosine 0.7922 -60.021 -60 0.776 0 2615 2634 15 Cosine 0.776 238.231 238 0.8416 0 1415 1171 1 Cosine 0.8416 205.219 205 0.8638 0 1415 1186 1 Cosine 0.8638 -16.979 -16 0.9212 0 1415 1388 1 Cosine 0.9212 -1.979 -1 0.809 0 24 92 7 Cosine 0.809 41.002 41 0.9457 0 2242 2254 7 Cosine 0.9457 -123.005 -123 0.7519 0 2242 2225 7 Cosine 0.7519 -246.008 -246 0.9055 0 2242 2238 7 Cosine 0.9055 -492.017 -492 0.7607 0 2242 2240 7 Cosine 0.7607 -82.003 -82 0.9484 0 2242 2248 7 Cosine 0.9484 -92.029 -92 0.8907 0 2707 116 3 Cosine 0.8907 -14.016 -14 0.8994 0 2707 464 3 Cosine 0.8994 -0.0 0 0.9452 0 2707 911 3 Cosine 0.9452 -28.031 -28 0.9536 0 449 2711 3 Cosine 0.9536 -22.078 -22 0.9334 0 449 116 3 Cosine 0.9334 246.009 246 0.8702 0 2240 2238 7 Cosine 0.8702 82.003 82 0.9558 0 2240 2243 7 Cosine 0.9558 -574.02 -574 0.7417 0 2240 2248 7 Cosine 0.7417 14.015 14 0.8969 0 1384 1768 1 Cosine 0.8969 2.016 2 0.9591 0 1384 1388 1 Cosine 0.9591 14.015 14 0.9245 0 1384 1784 1 Cosine 0.9245 -205.007 -205 0.7819 0 2238 2254 7 Cosine 0.7819 328.012 328 0.7792 0 2238 2243 7 Cosine 0.7792 -328.011 -328 0.8674 0 2238 2248 7 Cosine 0.8674 64.012 64 0.7013 0 264 613 10 Cosine 0.7013 14.015 14 0.9293 0 1140 1174 1 Cosine 0.9293 -26.015 -26 0.9101 0 1140 399 1 Cosine 0.9101 64.012 64 0.8426 0 84 92 7 Cosine 0.8426 -0.0 0 0.9744 0 436 737 7 Cosine 0.9744 54.019 54 0.9475 0 436 2055 7 Cosine 0.9475 -16.98 -16 0.8923 0 1171 399 1 Cosine 0.8923 26.014 26 0.8845 0 1254 1263 12 Cosine 0.8845 -82.003 -82 0.7665 0 2225 2254 7 Cosine 0.7665 -205.007 -205 0.7597 0 2225 2248 7 Cosine 0.7597 0.0 0 0.9769 0 858 539 3 Cosine 0.9769 14.015 14 0.9456 0 1388 1743 1 Cosine 0.9456 222.198 222 0.9276 0 1388 1186 1 Cosine 0.9276 -0.0 0 0.9026 0 981 911 3 Cosine 0.9026 54.019 54 0.9783 0 737 2055 7 Cosine 0.9783 -272.068 -272 0.9249 0 1219 1223 9 Cosine 0.9249 0.0 0 0.7861 0 2132 1971 2 Cosine 0.7861 41.92 41 0.8932 0 2132 128 2 Cosine 0.8932 41.92 41 0.804 0 1971 128 2 Cosine 0.804 -14.015 -14 0.8408 0 464 911 3 Cosine 0.8408 179.117 179 0.8232 0 464 801 3 Cosine 0.8232 28.032 28 0.8674 0 1186 1174 1 Cosine 0.8674 236.214 236 0.9344 0 1186 1743 1 Cosine 0.9344 25.08 25 0.8473 0 1500 116 3 Cosine 0.8473 -1.994 -1 0.9445 0 1500 1533 3 Cosine 0.9445 -0.0 0 0.9586 0 1768 1784 1 Cosine 0.9586 123.004 123 0.9813 0 2254 2248 7 Cosine 0.9813 -2.016 -2 0.9179 0 1743 1784 1 Cosine 0.9179 -92.029 -92 0.8811 0 911 116 3 Cosine 0.8811 nf_output/networking/params/0000755000000000000000000000000014664536171015266 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000026214664536171016632 0ustar rootrootALIGNS_FORMAT=tsv MIN_MATCHED_PEAKS=3 TOLERANCE_PEAK=0.01 TOLERANCE_PM=0.01 PAIRS_MIN_COSINE=0.7 MAX_SHIFT=1999.0 INPUT_SPECTRA_MS2=spectra_filtered.mgf IDX_START=0 IDX_END=2713 nf_output/networking/filtered_pairs.tsv0000644000000000000000000002675514664536232017552 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 1167 1404 1 0.7688 264.245 1305 1404 1 0.8133 -16.979 1384 1404 1 0.8965 -16.979 1389 1404 1 0.776 0.000 1390 1404 1 0.908 -2.016 1395 1404 1 0.9393 26.015 1404 1415 1 0.9359 2.016 1404 1636 1 0.8901 30.994 1404 1768 1 0.8634 30.994 1404 1784 1 0.8974 30.994 422 1191 1 0.7342 40.031 444 1191 1 0.9124 -14.016 1176 1191 1 0.943 26.016 1180 1191 1 0.7917 14.015 1187 1191 1 0.9154 -14.015 1191 1762 1 0.8756 238.230 1191 1781 1 0.8634 238.230 1162 1376 1 0.9014 281.224 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1602 1784 1 0.9084 26.015 1602 1794 1 0.9187 28.031 1162 1165 1 0.8421 28.030 1162 1169 1 0.8952 30.994 1162 1395 1 0.9214 264.245 422 1382 1 0.7535 264.245 1389 1395 1 0.7664 -26.015 898 1140 1 0.9228 -14.016 898 1165 1 0.8904 -30.996 898 1169 1 0.8664 -28.032 898 1186 1 0.8647 28.031 1794 1795 1 0.9197 -451.269 1165 1415 1 0.8412 264.246 1186 1415 1 0.8638 205.219 1388 1415 1 0.9212 -16.979 1395 1415 1 0.9619 28.031 1761 1784 1 0.9335 26.015 1784 1794 1 0.9393 2.016 422 1140 1 0.9019 14.016 1169 1395 1 0.8575 233.251 1169 1761 1 0.9387 264.245 439 1388 1 0.8648 222.198 1186 1388 1 0.9276 222.198 1388 1794 1 0.9564 14.015 439 1186 1 0.9196 -0.000 1186 1794 1 0.9256 236.214 1140 1145 1 0.9682 26.016 1140 1165 1 0.8738 -16.980 1761 1794 1 0.9416 28.031 128 1971 2 0.804 41.920 755 1971 2 0.7924 41.920 1002 1971 2 0.7437 20.016 1010 1971 2 0.7871 -4.034 1971 2132 2 0.7861 0.000 1971 2435 2 0.8007 -41.920 1971 2542 2 0.8064 -29.027 128 2132 2 0.8932 41.920 755 2132 2 0.8754 41.920 2132 2435 2 0.8924 -41.920 980 1010 2 0.7955 44.065 1002 1010 2 0.8386 24.050 1010 2542 2 0.7722 -33.060 128 755 2 0.9823 0.000 755 2435 2 0.9704 0.000 1002 2542 2 0.7285 -9.010 2470 2542 2 0.736 42.010 980 1002 2 0.7218 20.015 128 2435 2 0.9815 0.000 427 2711 3 0.9929 0.000 449 2711 3 0.9536 -28.031 455 2711 3 0.9616 -30.047 991 2711 3 0.8541 27.904 104 2713 3 0.8648 -61.024 116 2713 3 0.8704 -78.014 427 2713 3 0.8843 -27.905 464 2713 3 0.8798 -0.000 549 2713 3 0.9417 14.015 911 2713 3 0.9395 14.015 933 2713 3 0.9894 -0.000 981 2713 3 0.8877 14.015 991 2713 3 0.9161 -0.000 2707 2713 3 0.9647 14.015 1416 1577 3 0.8135 0.000 1500 1577 3 0.8023 -534.240 1536 1577 3 0.8364 -325.178 1416 1536 3 0.8354 325.178 1500 1536 3 0.968 -209.062 1525 1536 3 0.9857 -209.072 1536 1551 3 0.9696 209.064 556 831 3 0.9759 0.000 831 1247 3 0.7182 -376.323 831 1656 3 0.749 -537.391 104 116 3 0.9303 16.990 116 449 3 0.9334 -22.078 116 549 3 0.8942 -92.029 116 911 3 0.8811 -92.029 116 1500 3 0.8473 25.080 116 1525 3 0.8649 25.090 116 1551 3 0.8494 25.081 116 2707 3 0.8907 -92.029 104 2707 3 0.885 -75.039 427 2707 3 0.8956 -41.920 464 2707 3 0.8994 -14.016 549 2707 3 0.9665 -0.000 911 2707 3 0.9452 -0.000 933 2707 3 0.9496 -14.016 991 2707 3 0.8708 -14.016 449 1551 3 0.8558 47.160 933 1551 3 0.8367 103.095 1500 1551 3 0.9575 0.002 1525 1551 3 0.9724 -0.008 1533 1551 3 0.9334 1.995 1551 1822 3 0.8621 -1.971 104 549 3 0.8905 -75.039 427 549 3 0.8941 -41.920 449 549 3 0.8926 -69.951 464 549 3 0.9068 -14.015 549 911 3 0.942 0.000 549 933 3 0.9514 14.015 549 991 3 0.871 14.015 104 911 3 0.8749 -75.039 464 911 3 0.8408 -14.015 911 933 3 0.9584 14.015 911 981 3 0.9026 -0.000 911 991 3 0.8824 14.015 911 1525 3 0.85 117.119 556 1247 3 0.7147 -376.323 556 1533 3 0.7143 55.079 556 1656 3 0.743 -537.391 1500 1533 3 0.9445 -1.994 1525 1533 3 0.9568 -2.004 1533 1822 3 0.7843 0.025 427 991 3 0.8482 -27.904 449 991 3 0.8392 -55.936 455 991 3 0.8458 -57.951 933 991 3 0.9178 -0.000 981 991 3 0.8344 14.016 1416 1500 3 0.8055 534.240 1500 1525 3 0.9782 0.010 449 1822 3 0.799 45.189 455 1822 3 0.7999 43.173 858 1822 3 0.7648 216.924 1525 1822 3 0.8763 -1.979 427 455 3 0.9608 30.047 428 455 3 0.9515 28.031 449 455 3 0.9443 2.016 455 1525 3 0.8679 45.152 104 1525 3 0.8554 42.080 449 1525 3 0.8667 47.168 1247 1656 3 0.9115 -161.069 104 427 3 0.9358 -33.119 427 428 3 0.9489 2.016 427 449 3 0.9499 28.031 427 933 3 0.8961 -27.904 464 801 3 0.8232 179.117 464 933 3 0.8661 0.000 933 981 3 0.9067 -14.016 104 449 3 0.9391 -5.088 104 801 3 0.9176 118.093 539 858 3 0.9769 0.000 350 622 4 0.8534 0.000 970 999 5 0.8187 -0.000 287 289 6 0.9202 -1.998 287 696 6 0.9341 -1.998 287 697 6 0.9408 0.000 289 696 6 0.9565 0.000 696 697 6 0.9849 1.998 289 697 6 0.9711 1.998 10 39 7 0.8825 192.037 13 39 7 0.9258 128.025 24 39 7 0.9605 64.013 39 42 7 0.7887 -8.009 39 54 7 0.8894 64.013 39 106 7 0.8965 98.015 92 101 7 0.7517 64.013 42 121 7 0.8861 170.035 54 121 7 0.9366 98.014 62 121 7 0.9806 106.023 77 121 7 0.9677 42.010 106 121 7 0.9475 64.012 121 436 7 0.9181 214.108 121 737 7 0.9404 214.108 121 1051 7 0.9502 322.078 121 2055 7 0.9218 268.127 121 2216 7 0.9336 284.101 2233 2245 7 0.9474 82.003 2238 2245 7 0.9631 -82.003 2240 2245 7 0.831 -328.012 2242 2245 7 0.8764 164.005 2243 2245 7 0.7383 -410.015 2244 2245 7 0.8703 -246.009 2245 2246 7 0.9507 164.006 2245 2248 7 0.8351 -246.008 2245 2254 7 0.8284 -123.004 2245 2274 7 0.7916 -205.007 2225 2254 7 0.7665 -82.003 2233 2254 7 0.894 -41.001 2238 2254 7 0.7819 -205.007 2242 2254 7 0.9457 41.002 2246 2254 7 0.7332 -287.010 2248 2254 7 0.9813 123.004 2254 2274 7 0.9746 -82.003 2225 2233 7 0.7165 -41.002 2225 2242 7 0.7519 -123.005 2225 2248 7 0.7597 -205.007 2225 2274 7 0.7402 -164.006 2233 2238 7 0.9181 164.006 2238 2240 7 0.8702 246.009 2238 2242 7 0.9055 -246.008 2238 2243 7 0.7792 328.012 2238 2244 7 0.9066 164.006 2238 2246 7 0.9753 82.003 2238 2248 7 0.8674 -328.011 2238 2274 7 0.7422 -287.010 62 436 7 0.9243 320.131 77 436 7 0.944 256.118 360 436 7 0.7833 21.965 436 737 7 0.9744 -0.000 436 1051 7 0.8713 107.970 436 2055 7 0.9475 54.019 436 2216 7 0.9621 69.993 436 2250 7 0.7782 -12.010 2233 2244 7 0.8082 328.012 2240 2244 7 0.9408 -82.003 2242 2244 7 0.8091 410.015 2243 2244 7 0.8814 -164.006 2244 2246 7 0.9693 -82.003 2244 2248 7 0.7615 -492.017 2244 2250 7 0.8334 246.009 10 84 7 0.788 62.033 13 84 7 0.7697 -1.979 84 92 7 0.8426 64.012 7 13 7 0.7751 128.024 10 13 7 0.9564 64.012 13 24 7 0.9567 64.012 13 54 7 0.7773 192.038 13 92 7 0.8204 62.033 13 106 7 0.7922 226.039 13 115 7 0.7334 190.058 7 10 7 0.8001 64.012 10 24 7 0.9277 128.024 10 92 7 0.8251 126.045 10 115 7 0.7038 254.071 24 115 7 0.7485 126.046 92 115 7 0.75 128.025 42 62 7 0.901 64.013 54 62 7 0.9343 -8.009 62 77 7 0.9832 64.012 62 106 7 0.9536 42.011 62 737 7 0.9472 320.130 62 1051 7 0.9403 428.101 62 2055 7 0.9286 374.150 62 2216 7 0.9402 390.124 54 360 7 0.778 290.157 106 360 7 0.7916 256.155 360 737 7 0.7943 21.965 360 2055 7 0.7782 75.984 360 2216 7 0.7888 91.958 737 2250 7 0.7963 -12.009 2055 2250 7 0.7794 -66.029 2216 2250 7 0.8373 -82.003 2240 2250 7 0.9056 164.006 2246 2250 7 0.7619 328.012 24 54 7 0.8295 128.025 24 92 7 0.809 -1.979 24 106 7 0.8435 162.027 42 54 7 0.8709 72.021 42 77 7 0.882 128.025 42 106 7 0.8914 106.023 42 1051 7 0.8622 492.113 54 77 7 0.9049 56.004 77 106 7 0.9314 -22.002 77 737 7 0.9676 256.118 77 1051 7 0.9191 364.088 77 2055 7 0.9489 310.138 77 2216 7 0.9605 326.111 737 2216 7 0.9904 69.993 1051 2216 7 0.8853 -37.977 2055 2216 7 0.9867 15.974 2240 2243 7 0.9558 82.003 2243 2246 7 0.8243 -246.009 65 92 7 0.7192 -87.994 2233 2240 7 0.7661 410.014 2240 2242 7 0.7607 -492.017 2240 2246 7 0.9096 -164.006 2240 2248 7 0.7417 -574.020 737 1051 7 0.8915 107.970 737 2055 7 0.9783 54.019 54 106 7 0.9662 34.002 106 1051 7 0.9314 386.090 2233 2274 7 0.8664 -123.004 2242 2274 7 0.9192 -41.001 2248 2274 7 0.9579 41.001 2233 2242 7 0.9096 -82.003 2233 2246 7 0.8569 246.009 2233 2248 7 0.9088 -164.005 2242 2248 7 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844.6079293550447 6.0779324 5735.105366666667 192664.46499999997 0.0 5904.801050000001 146971.995 2242 879.0431332358777 11.493681 373163.32666666666 375010.4749999999 78474.2125 420916.82666666666 450453.18333333335 1795 901.53096182021 8.057872 38386.75716666667 83674.59633333333 0.0 18006.072333333334 50560.781333333325 6 907.2062435937085 0.7002259 56665.69816666667 58341.52483333333 49542.7625 50745.763 57327.72466666667 2274 920.0440894725134 11.487729 41094.263 53219.91033333334 3610.7291999999998 53022.80466666666 57162.52 2248 961.0455781529774 11.4938 168184.1516666667 172942.165 26062.724000000002 214844.17833333334 216283.0266666667 nf_output/CMMC-LIBRARY.mgf.tsv0000644000000000000000000000000114664536112014725 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114664536117022124 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114664536045012726 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_parameters.yaml -w /data/nf_data/server/nf_work/29f23392a1414aa2a75002938e2fecec -with-report /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_report.html -with-timeline /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/29f23392a1414aa2a75002938e2fecec/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/29f23392a1414aa2a75002938e2fecec -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000274714664536045015105 0ustar rootrootcreate_time: 2024-08-30 23:45:22 PDT-0700 description: 20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative featurefindingtool: MZMINE fragment_tolerance: '0.01' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_raw_spectra: USERUPLOAD/bpbowen/raw_data/egsb/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554 input_supplemental_edges: '' inputfeatures: USERUPLOAD/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_quant.csv inputspectra: USERUPLOAD/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative.mgf library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '3' library_topk: '20' metadata_filename: USERUPLOAD/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tab min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '3' normalization: None pm_tolerance: '0.01' precursor_filter: 'yes' task: 29f23392a1414aa2a75002938e2fecec workflow_version: SERVER:2024.08.28;WORKFLOW:2024.08.07 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000002603014664536045013716 0ustar rootrootname: feature_based_molecular_networking_workflow displayname: STUFF Views: - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable parameters: filename: nf_output/networking/clustersummary_with_network.tsv columns: - title: "View" data: - title: "Cluster" data: "cluster index" - title: "Parent mass" data: "parent mass" - title: "Compound_Name" data: "Compound_Name" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Spectrum
View Box Plot `;}}]' - name: Library Results displayname: Library Results viewname: librarymatches displaytype: datatable parameters: filename: nf_output/library/merged_results_with_gnps.tsv columns: - title: "View" data: - title: "#Scan#" data: "#Scan#" - title: "Compound_Name" data: "Compound_Name" - title: "Ion" data: Ion_Source - title: "Adduct" data: Adduct - title: "Library" data: Organism - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 11,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/filesummary/summaryresult.tsv columns: - title: "Visualize" data: - title: "Filename" data: "Filename" - title: "Vendor" data: "Vendor" - title: "Model" data: "Model" - title: "MS1s" data: "MS1s" - title: "MS2s" data: "MS2s" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS Run `;}}]' - name: Network Pairs List displayname: Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/filtered_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: Network Unfiltered Pairs List displayname: Pairs Unfiltered List viewname: unfilteredpairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/merged_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: section displayname: Network Visualizations viewname: section displaytype: section - name: Visualize Network in Browser displayname: Visualize Full Network in Browser viewname: visualizefullnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/spectra_reformatted.mgf - name: Visualize Network w/ Singletons in Browser displayname: Visualize Full Network w/ Singletons in Browser viewname: visualizefullsingletonnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/spectra_reformatted.mgf - name: Export Network in Cytoscape displayname: Export Network in Cytoscape viewname: visualizecytoscape displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - name: Export Network in Cytoscape with Singletons displayname: Export Network in Cytoscape with Singletons viewname: visualizecytoscapesingleton displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - override_path:nf_output/networking/network_singletons.graphml - name: section displayname: Download Network Files viewname: section displaytype: section - name: Download Network GraphML displayname: Download Network GraphML viewname: graphml displaytype: download parameters: filename: nf_output/networking/network.graphml - name: Download Network with Singletons GraphML displayname: Download Network with Singletons GraphML viewname: graphmlsingletons displaytype: download parameters: filename: nf_output/networking/network_singletons.graphml - name: Download Consensus MS/MS MGF displayname: Download Consensus MS/MS MGF viewname: specms displaytype: download parameters: filename: nf_output/clustering/spectra_reformatted.mgf - name: Download Quantification File displayname: Download Quantification File viewname: quantificationdownload displaytype: download parameters: filename: nf_output/clustering/featuretable_reformated.csv - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Chemwalker Analysis displayname: Downstream Analysis - Run Chemwalker Analysis viewname: downstreamchemwalker displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:chemwalker_nextflow_workflow hashparam: - taskid:[task] - workflow:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking - name: Downstream Analysis - Hitchhiker Statistics Guide displayname: Downstream Analysis - Hitchhiker Statistics Guide viewname: downstreamhitchhiker displaytype: linkout parameters: baseurl: https://fbmn-statsguide.gnps2.org/Data_Preparation - name: Downstream Analysis - Run Transitive Alignments displayname: Downstream Analysis - Run Transitive Alignments viewname: downstreamtransitive displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:Transitive_alignment_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv - input_spectra:TASKLOCATION/[task]/nf_output/clustering/spectra_reformatted.mgf - description:Downstream from [task] Feature Based Molecular Networking - name: Downstream Analysis - Overlay Custom Network displayname: Downstream Analysis - Overlay Custom Network viewname: downstreamoverlay displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:gnps2_network_overlay_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_mgf:TASKLOCATION/[task]/nf_output/clustering/spectra_reformatted.mgf - description:Downstream from [task] Feature Based Molecular Networking # CMMC Linkouts - name: Downstream Analysis - CMMC Enrichment Analysis displayname: Downstream Analysis - CMMC Enrichment Analysis viewname: downstreamcmmc displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:cmmc_gnps_network_enrichment_workflow hashparam: - gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/spectra_reformatted.mgf - datasource:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking