diff --git "a/pesticides.mgf" "b/pesticides.mgf" new file mode 100644--- /dev/null +++ "b/pesticides.mgf" @@ -0,0 +1,6393 @@ +BEGIN IONS +PEPMASS=183.057 +CHARGE=1 +MSLEVEL=2 +SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k +FILENAME=Pesticide_Mix6_neg.mzXML +SEQ=*..* +IONMODE=negative +ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE +NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole M-H +PI=Dorrestein/Touboul +DATACOLLECTOR=lfnothias +SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 +INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) +INCHIAUX=N/A +PUBMED=n/a +SUBMITUSER=mwang87 +TAGS= +LIBRARYQUALITY=1 +SPECTRUMID=CCMSLIB00001058235 +SCANS=675 +70.786774 213.612045 +72.976173 241.782242 +73.493057 210.330109 +73.515923 211.937332 +74.17305 209.306686 +75.004799 313.5 +77.80809 210.065475 +82.050003 216.289841 +82.620819 261.580231 +82.860512 222.143372 +88.244919 209.090591 +89.454147 229.945343 +94.881096 219.268311 +94.917038 10964.588867 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