flow_filelinking.yaml 0000644 0000000 0000000 00000056605 14664536045 014013 0 ustar root root - parameter: inputfeatures
target: inputfeatures/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_quant.csv
- parameter: inputspectra
target: inputspectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative.mgf
- parameter: metadata_filename
target: metadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tab
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PHENOLICSDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/CMMC-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
- parameter: input_raw_spectra
target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_FPS_MS1_0_InjBl-MeOH_IR16__043.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_IR22__061.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_IR12__031.mzML
- 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: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_4_pellet-pH5p5-aerobic-MT123_D__018.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_IR04__103.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_IR07__101.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_IR02__042.mzML
- parameter: input_raw_spectra
target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_18_pellet-pH5p5-anaerobic-MT123_F__069.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_IR02__002.mzML
- 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: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_11_pellet-pH7p5-aerobic-MT123_E__030.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_IR09__022.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_IR19__052.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_IR21__058.mzML
- parameter: input_raw_spectra
target: input_raw_spectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_17_pellet-pH5p5-anaerobic-MT123_E__072.mzML
- parameter: input_raw_spectra
target: 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/ 0000755 0000000 0000000 00000000000 14664536045 012764 5 ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14664536045 034466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14664536045 034212 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 037040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 035634 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 036766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 043037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 036554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 034040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14664536045 030650 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 040220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 033032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14664536045 030164 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14664536045 027674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 031230 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 032136 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 035612 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14664536045 031162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 035526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 036066 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14664536045 030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 042737 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14664536045 027460 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14664536045 034706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664536045 031310 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14664536045 033716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14664536045 033760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14664536045 030120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14664536045 034772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14664536045 035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 040120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14664536045 034272 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14664536045 034406 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 031434 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 032236 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14664536045 027012 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14664536045 031052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14664536045 034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 031430 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14664536045 035560 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664536045 033550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14664536045 030466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14664536045 027216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14664536045 031252 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14664536045 027716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14664536045 031344 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14664536045 031340 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14664536045 027052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14664536045 033710 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root 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K ustar root root /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_quant.csv ././@LongLink 0000644 0000000 0000000 00000000153 00000000000 011602 L ustar root root inputfeatures/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_quant.csv inputfeatures/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_qua0000777 0000000 0000000 00000000000 14664536045 047663 2/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SNustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14664536045 012312 5 ustar root root ././@LongLink 0000644 0000000 0000000 00000000335 00000000000 011603 K ustar root root /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.mgf inputspectra/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative.mgf 0000777 0000000 0000000 00000000000 14664536045 047410 2/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SNustar root root job_dag.html 0000644 0000000 0000000 00000021514 14664536641 012051 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000003141 14664536045 013451 0 ustar root root OMETAFLOW_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.html 0000644 0000000 0000000 00013715165 14664536641 012651 0 ustar root root
[marvelous_liskov] Nextflow Workflow Report
Nextflow 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
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.html 0000644 0000000 0000000 00001075273 14664536641 013140 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14664536045 013211 5 ustar root root ././@LongLink 0000644 0000000 0000000 00000000346 00000000000 011605 K ustar root root /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 ././@LongLink 0000644 0000000 0000000 00000000162 00000000000 011602 L ustar root root metadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative_metadata.tab metadata_filename/20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_negative0000777 0000000 0000000 00000000000 14664536045 047537 2/data/nf_data/useruploads/bpbowen/untargeted_tasks/20240827_EB_JLG_101544-059_metabolome_20231205-SNustar root root nextflow_stdout.log 0000644 0000000 0000000 00000556512 14664536641 013564 0 ustar root root N 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 -
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executor > local (91)
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executor > local (93)
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executor > local (95)
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executor > local (98)
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executor > local (100)
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executor > local (102)
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executor > local (103)
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executor > local (104)
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executor > local (106)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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[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
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[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
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[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)
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[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)
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[6a/9e84d8] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] 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)
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[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
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[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)
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[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
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[aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[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
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[aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[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
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[aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[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
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[aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[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
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[aa/018704] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[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.sh 0000644 0000000 0000000 00000001201 14664536045 011345 0 ustar root root 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 nf_output/ 0000755 0000000 0000000 00000000000 14664536635 011621 5 ustar root root nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536115 017634 0 ustar root root
nf_output/GNPS-IOBA-NHC.mgf.tsv 0000644 0000000 0000000 00000000001 14664536121 014771 0 ustar root root
nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536114 016233 0 ustar root root
nf_output/MASSBANKEU.mgf.tsv 0000644 0000000 0000000 00000000001 14664536125 014541 0 ustar root root
nf_output/LDB_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536130 014767 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536115 015273 0 ustar root root
nf_output/BERKELEY-LAB.mgf.tsv 0000644 0000000 0000000 00000000001 14664536123 014704 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14664536116 015661 0 ustar root root
nf_output/library_intermediate/ 0000755 0000000 0000000 00000000000 14664536612 016012 5 ustar root root nf_output/library_intermediate/merged_results.tsv 0000644 0000000 0000000 00000436061 14664536612 021606 0 ustar root root #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
nf_output/BILELIB19.mgf.tsv 0000644 0000000 0000000 00000000001 14664536115 014323 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536125 020325 0 ustar root root
nf_output/MIADB.mgf.tsv 0000644 0000000 0000000 00000000001 14664536113 013721 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536115 020264 0 ustar root root
nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv 0000644 0000000 0000000 00000000001 14664536123 016203 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536116 015632 0 ustar root root
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14664536206 013756 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000065507 14664536206 017507 0 ustar root root CLUSTERID1 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
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nf_output/metadata/ 0000755 0000000 0000000 00000000000 14664536124 013372 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000011312 14664536124 017231 0 ustar root root filename ATTRIBUTE_sampletype CONTROL
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20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_9_pellet-pH7p5-aerobic-MT123_C__087.mzML pellet-ph7p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_6_pellet-pH5p5-aerobic-MT123_F__096.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_7_pellet-pH7p5-aerobic-MT123_A__036.mzML pellet-ph7p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_5_pellet-pH5p5-aerobic-MT123_E__078.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_4_pellet-pH5p5-aerobic-MT123_D__018.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_2_pellet-pH5p5-aerobic-MT123_B__033.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_3_pellet-pH5p5-aerobic-MT123_C__024.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
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20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_24_pellet-pH7p5-anaerobic-MT123_F__093.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_23_pellet-pH7p5-anaerobic-MT123_E__048.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_21_pellet-pH7p5-anaerobic-MT123_C__051.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_22_pellet-pH7p5-anaerobic-MT123_D__099.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_20_pellet-pH7p5-anaerobic-MT123_B__021.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_1_pellet-pH5p5-aerobic-MT123_A__066.mzML pellet-ph5p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_19_pellet-pH7p5-anaerobic-MT123_A__081.mzML pellet-ph7p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_18_pellet-pH5p5-anaerobic-MT123_F__069.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_17_pellet-pH5p5-anaerobic-MT123_E__072.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_16_pellet-pH5p5-anaerobic-MT123_D__060.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_15_pellet-pH5p5-anaerobic-MT123_C__090.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_14_pellet-pH5p5-anaerobic-MT123_B__012.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_13_pellet-pH5p5-anaerobic-MT123_A__084.mzML pellet-ph5p5-anaerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_12_pellet-pH7p5-aerobic-MT123_F__045.mzML pellet-ph7p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_11_pellet-pH7p5-aerobic-MT123_E__030.mzML pellet-ph7p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_10_pellet-pH7p5-aerobic-MT123_D__015.mzML pellet-ph7p5-aerobic-mt123 exctrl-na-na-na
20240827_EB_JLG_101544-059_metabolome_20231205-SN_QE144_HILICZ_USHXG02554_NEG_MS2_0_QC-SDM89-SOPv4_IR04__007.mzML qc-sdm89-sopv4 exctrl-na-na-na
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nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536124 017121 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv 0000644 0000000 0000000 00000000001 14664536117 017106 0 ustar root root
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nf_output/BMDMS-NP.mgf.tsv 0000644 0000000 0000000 00000000001 14664536135 014266 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536116 015071 0 ustar root root
nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536113 017245 0 ustar root root
nf_output/GNPS-FAULKNERLEGACY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536123 015747 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14664536124 014776 0 ustar root root
nf_output/library/ 0000755 0000000 0000000 00000000000 14664536635 013265 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00001102631 14664536635 021135 0 ustar root root SpectrumID #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
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SCANS=1906
PEPMASS=0.0
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END IONS
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SCANS=1907
PEPMASS=0.0
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SCANS=1908
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SCANS=1909
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END IONS
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SCANS=1910
PEPMASS=0.0
CHARGE=1
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SCANS=1911
PEPMASS=0.0
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END IONS
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SCANS=1912
PEPMASS=0.0
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END IONS
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SCANS=1913
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1914
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1915
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1916
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1917
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1918
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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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
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SCANS=1921
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1922
PEPMASS=0.0
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END IONS
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SCANS=1923
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END IONS
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SCANS=1924
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CHARGE=1
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END IONS
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SCANS=1925
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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
BEGIN IONS
SCANS=2023
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2024
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2025
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2026
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2027
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2028
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2029
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2030
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2031
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2032
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2033
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2034
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2035
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2036
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2037
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2038
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2039
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2040
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2041
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2042
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2043
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2044
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2045
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2046
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2047
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2048
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2049
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2050
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2051
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2052
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2053
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2054
PEPMASS=352.9445
CHARGE=-1
COLLISION_ENERGY=0.0
59.0132 570000.0
91.9721 9800.0
156.9774 11000.0
156.9908 480000.0
157.0038 12000.0
END IONS
BEGIN IONS
SCANS=2055
PEPMASS=156.9907
CHARGE=-1
COLLISION_ENERGY=0.0
59.0011 220000.0
59.0133 33000000.0
59.0193 140000.0
59.0255 260000.0
64.8853 260000.0
64.9469 310000.0
64.9597 340000.0
64.9673 330000.0
91.9696 300000.0
114.9342 200000.0
END IONS
BEGIN IONS
SCANS=2056
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2057
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2058
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2059
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2060
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2061
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2062
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2063
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2064
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2065
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2066
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2067
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2068
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2069
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2070
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2071
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2072
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2073
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2074
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2075
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2076
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2077
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2078
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2079
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2080
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2081
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2082
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2083
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2084
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
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SCANS=2541
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SCANS=2542
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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.mgf 0000644 0000000 0000000 00000331771 14664536127 016317 0 ustar root root BEGIN 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
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85.4292 8.8E3
88.8613 9.0E3
90.7365 9.9E3
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112.5678 3.4E4
116.9333 1.0E4
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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
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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
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BEGIN IONS
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SCANS=1927
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SCANS=1928
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END IONS
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SCANS=1929
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1930
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END IONS
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SCANS=1931
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1932
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1933
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1934
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1935
PEPMASS=0.0
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END IONS
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SCANS=1936
PEPMASS=0.0
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1937
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1938
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1939
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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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
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SCANS=1945
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=1946
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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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
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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
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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
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2017
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2018
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2019
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2020
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2021
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2022
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2026
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2027
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CHARGE=1
COLLISION_ENERGY=0.0
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SCANS=2028
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2029
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CHARGE=1
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END IONS
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SCANS=2030
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CHARGE=1
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END IONS
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SCANS=2031
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COLLISION_ENERGY=0.0
END IONS
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SCANS=2032
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COLLISION_ENERGY=0.0
END IONS
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SCANS=2033
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END IONS
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SCANS=2034
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
END IONS
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2054
PEPMASS=352.9445
CHARGE=-1
COLLISION_ENERGY=0.0
59.0132 570000.0
91.9721 9800.0
156.9774 11000.0
156.9908 480000.0
157.0038 12000.0
END IONS
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SCANS=2055
PEPMASS=156.9907
CHARGE=-1
COLLISION_ENERGY=0.0
59.0011 220000.0
59.0133 33000000.0
59.0193 140000.0
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64.8853 260000.0
64.9469 310000.0
64.9597 340000.0
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91.9696 300000.0
114.9342 200000.0
END IONS
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SCANS=2056
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2059
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2060
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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SCANS=2061
PEPMASS=0.0
CHARGE=1
COLLISION_ENERGY=0.0
END IONS
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2225,756.0385935726571,11.492403,area,,,,,,,,,,,2387.5527,3616.0337,3245.3762,1277.5808,9053.167,53291.285,47767.387,12891.531,57920.98,40984.656,51947.33,81228.93,15024.302,65207.76,57591.633,10841.545,45056.508,70716.22,62033.87,54753.74,25789.232,8565.209,40135.11,48919.1,87131.15,67447.3,8900.467,66144.61,
1162,773.5329324783273,4.236113,area,,,,,,,,,,,0.0,0.0,0.0,0.0,128414.69,102428.5,85215.195,143217.8,107548.586,84690.164,79951.18,90948.5,123014.05,192751.73,81798.72,112725.24,131651.77,100857.56,119988.62,170805.44,88453.43,155534.4,112884.25,204556.67,87623.65,138967.31,159490.48,133792.27,
10,779.1816016842191,0.7048126,area,,,,,,,,,,,111095.21,116849.33,125868.086,113723.41,116927.74,141709.28,116261.41,128530.3,129930.125,132210.5,112302.766,109733.02,142725.3,134604.1,117203.59,130528.4,144029.14,126166.69,129230.72,146966.9,115014.95,127726.68,123949.7,139701.25,143217.22,140012.45,126979.59,121776.88,
2233,797.0404329990243,11.49296,area,,,,,,,,,,,140614.4,139682.8,124476.4,131986.38,451258.16,593071.44,498161.22,499428.88,766668.9,518858.22,649833.3,806631.1,399049.97,749073.2,859371.94,623386.94,755356.4,730465.94,824543.5,681728.4,817069.8,667703.9,550557.4,680195.1,814391.94,979717.44,624055.25,923550.2,
1656,802.5387252883321,7.438459,area,,,,,,,,,,,0.0,0.0,0.0,0.0,311.42606,395.80627,577.26184,299562.62,344.7751,275055.2,159.07907,143.80096,476273.9,296152.38,312.32233,294190.34,239138.67,349.74152,192.48688,335038.47,127.92438,209148.38,373001.03,316815.06,112.72859,290676.9,550211.1,271.70837,
1267,805.5863972588626,6.010973,area,,,,,,,,,,,0.0,0.0,0.0,0.0,115200.875,129883.77,132338.84,121738.27,134096.9,126610.78,104185.83,113523.664,146719.0,128089.02,126885.98,130545.29,112511.96,117758.52,133553.58,126423.45,112871.016,109690.836,130466.7,128503.734,111346.14,135289.17,139303.55,129088.49,
1223,815.1987045896675,5.0960846,area,,,,,,,,,,,268048.62,279273.88,291783.62,263004.38,194386.92,203164.58,208385.1,173923.06,209167.47,167836.22,231313.17,202086.42,214156.47,177662.48,199245.8,149654.16,161214.03,201562.78,211960.97,172450.5,207559.2,151907.14,195479.55,159630.3,205753.66,162435.48,179262.4,206385.84,
1300,818.5924976120599,6.162891,area,,,,,,,,,,,0.0,0.0,0.0,0.0,33247.69,333369.62,330771.5,385562.16,367436.4,9419.986,13152.132,23981.174,15793.701,463536.6,430561.22,20157.945,312910.72,440410.9,75533.33,376350.22,21677.438,352382.62,58705.5,518963.22,406001.56,78157.53,17720.621,69813.4,
2254,838.0413435130164,11.493211,area,,,,,,,,,,,5218.0366,5576.142,3746.233,6964.464,56834.31,80801.37,63711.984,9497.4,72629.69,64746.785,82900.1,86956.45,40827.215,94724.68,70943.875,58045.63,85616.04,119646.17,81795.11,68471.414,74955.016,72422.72,34353.184,65399.043,109311.34,91740.33,59861.1,95850.836,
7,843.1937863968717,0.7032856,area,,,,,,,,,,,73885.28,77859.625,83294.41,76463.72,80654.65,95522.1,81156.375,88522.34,89572.69,83084.59,75500.0,73047.24,93780.305,95701.48,80005.55,84296.38,96651.57,85296.34,84995.34,96518.17,75478.73,84817.07,75436.67,94321.586,94512.555,96543.766,87775.67,80579.81,
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.tsv 0000644 0000000 0000000 00000000001 14664536121 014211 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14664536123 016350 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14664536121 013616 0 ustar root root
nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536120 017476 0 ustar root root
nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536133 021535 0 ustar root root
nf_output/MASSBANK.mgf.tsv 0000644 0000000 0000000 00000000001 14664536123 014305 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14664536116 016450 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14664536112 016316 0 ustar root root
nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv 0000644 0000000 0000000 00000000001 14664536126 016561 0 ustar root root
nf_output/filesummary/ 0000755 0000000 0000000 00000000000 14664536240 014146 5 ustar root root nf_output/filesummary/summaryresult.tsv 0000644 0000000 0000000 00000023126 14664536240 017644 0 ustar root root Filename 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.tsv 0000644 0000000 0000000 00000000001 14664536116 016612 0 ustar root root
nf_output/LEAFBOT.mgf.tsv 0000644 0000000 0000000 00000000001 14664536122 014161 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14664536113 016415 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14664536114 017102 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536134 014761 0 ustar root root
nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv 0000644 0000000 0000000 00000000001 14664536124 016510 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536115 016040 0 ustar root root
nf_output/IQAMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14664536117 014046 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536112 015025 0 ustar root root
nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14664536215 013642 0 ustar root root
nf_output/NEO-MSMS.mgf.tsv 0000644 0000000 0000000 00000000001 14664536114 014304 0 ustar root root
nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664536117 017211 0 ustar root root
nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv 0000644 0000000 0000000 00000000001 14664536121 016155 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14664536640 014004 5 ustar root root nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00000714105 14664536640 021326 0 ustar root root
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
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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0.8541
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Cosine
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Cosine
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Cosine
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0.871
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991
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Cosine
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0.8824
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Cosine
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991
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Cosine
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Cosine
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Cosine
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991
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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Cosine
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0.944
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Cosine
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0.9832
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Cosine
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Cosine
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0.9049
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Cosine
0.9049
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Cosine
0.9314
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0.9676
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Cosine
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0.9191
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Cosine
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0.9489
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Cosine
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Cosine
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1404
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Cosine
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0.8965
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Cosine
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0.776
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1
Cosine
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Cosine
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Cosine
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Cosine
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0.8901
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Cosine
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0.8634
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Cosine
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0.8974
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Cosine
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0.8135
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Cosine
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0.8354
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Cosine
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0.8055
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Cosine
0.8055
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Cosine
0.8364
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Cosine
0.968
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0.9857
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Cosine
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0.9696
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Cosine
0.9696
26.016
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0.943
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1
Cosine
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Cosine
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Cosine
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Cosine
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1
Cosine
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0.776
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1
Cosine
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0.8757
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1
Cosine
0.8757
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0.7647
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1
Cosine
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0.8633
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1762
1
Cosine
0.8633
264.246
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0.8427
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1176
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1
Cosine
0.8427
170.035
170
0.8861
0
121
42
7
Cosine
0.8861
98.014
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0.9366
0
121
54
7
Cosine
0.9366
106.023
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0.9806
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121
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7
Cosine
0.9806
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0.9475
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121
106
7
Cosine
0.9475
214.108
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0.9181
0
121
436
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Cosine
0.9181
214.108
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0.9404
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121
737
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Cosine
0.9404
322.078
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0.9502
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121
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Cosine
0.9502
268.127
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0.9218
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121
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Cosine
0.9218
284.101
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0.9336
0
121
2216
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Cosine
0.9336
455.502
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0.9836
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1277
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9
Cosine
0.9836
26.015
26
0.9789
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1277
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Cosine
0.9789
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Cosine
0.8007
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Cosine
0.8924
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0.9704
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2
Cosine
0.9704
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0.9815
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2435
128
2
Cosine
0.9815
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0.8894
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54
39
7
Cosine
0.8894
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Cosine
0.7773
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0.9343
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Cosine
0.9343
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360
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Cosine
0.778
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0.8295
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7
Cosine
0.8295
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0.8709
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42
7
Cosine
0.8709
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0.9662
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106
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Cosine
0.9662
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Cosine
0.9202
28.031
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428
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3
Cosine
0.9515
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428
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Cosine
0.9489
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240
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Cosine
0.8665
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Cosine
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Cosine
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1
Cosine
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Cosine
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0.9111
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391
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1
Cosine
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391
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Cosine
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Cosine
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Cosine
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898
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1
Cosine
0.9639
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1
Cosine
0.9106
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Cosine
0.9552
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Cosine
0.9127
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898
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Cosine
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898
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Cosine
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Cosine
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Cosine
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Cosine
0.7182
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3
Cosine
0.7147
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Cosine
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320
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436
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Cosine
0.9243
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62
42
7
Cosine
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106
7
Cosine
0.9536
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320
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737
7
Cosine
0.9472
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428
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Cosine
0.9403
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374
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62
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Cosine
0.9286
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Cosine
0.9402
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1
Cosine
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Cosine
0.8421
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Cosine
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Cosine
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1795
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Cosine
0.9164
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1795
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1
Cosine
0.9197
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Cosine
0.9621
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Cosine
0.7888
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Cosine
0.8373
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Cosine
0.9904
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Cosine
0.8853
15.974
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Cosine
0.9867
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0.7602
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1389
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1
Cosine
0.7602
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1389
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1
Cosine
0.7664
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Cosine
0.8713
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492
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7
Cosine
0.8622
107.97
107
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Cosine
0.8915
386.09
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7
Cosine
0.9314
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Cosine
0.8726
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2233
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Cosine
0.9474
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2233
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Cosine
0.894
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2233
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Cosine
0.7165
164.006
164
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2233
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Cosine
0.9181
328.012
328
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2233
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Cosine
0.8082
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410
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2233
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7
Cosine
0.7661
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2233
2242
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Cosine
0.9096
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2233
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Cosine
0.9088
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1300
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9
Cosine
0.8219
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429
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1300
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Cosine
0.9826
128.025
128
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13
39
7
Cosine
0.9258
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13
84
7
Cosine
0.7697
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128
0.7751
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13
7
7
Cosine
0.7751
64.012
64
0.9564
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13
10
7
Cosine
0.9564
64.012
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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
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13
106
7
Cosine
0.7922
190.058
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0.7334
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13
115
7
Cosine
0.7334
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1267
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12
Cosine
0.9408
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2245
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7
Cosine
0.9631
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2245
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Cosine
0.831
164.005
164
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2245
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Cosine
0.8764
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2245
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Cosine
0.7383
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2245
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Cosine
0.8703
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2245
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Cosine
0.8351
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2245
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7
Cosine
0.8284
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0.7103
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2595
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16
Cosine
0.7103
14.016
14
0.9339
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1602
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1
Cosine
0.9339
28.031
28
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0
1602
1743
1
Cosine
0.9434
26.015
26
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1602
1636
1
Cosine
0.9351
14.016
14
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1602
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1
Cosine
0.9329
14.016
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0.9252
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1602
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1
Cosine
0.9252
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264
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1602
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1
Cosine
0.9373
30.994
30
0.8901
0
1602
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1
Cosine
0.8901
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0.967
0
1602
1761
1
Cosine
0.967
26.015
26
0.9084
0
1602
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1
Cosine
0.9084
28.031
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0.9187
0
1602
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1
Cosine
0.9187
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2713
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3
Cosine
0.8648
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2713
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3
Cosine
0.8704
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2713
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3
Cosine
0.8843
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2713
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3
Cosine
0.8798
14.015
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0
2713
549
3
Cosine
0.9417
14.015
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0.9395
0
2713
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3
Cosine
0.9395
14.015
14
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2713
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3
Cosine
0.8877
14.015
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0
2713
2707
3
Cosine
0.9647
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1261
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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
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0.9861
0
160
145
13
Cosine
0.9861
98.015
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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
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0.8914
0
106
42
7
Cosine
0.8914
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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
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0
0.9826
0
437
1174
1
Cosine
0.9826
26.016
26
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437
444
1
Cosine
0.9231
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437
1140
1
Cosine
0.9191
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437
1165
1
Cosine
0.9071
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0.8584
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437
1169
1
Cosine
0.8584
26.015
26
0.921
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437
1187
1
Cosine
0.921
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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