Mercurial > repos > recetox > ms2deepscore_training
diff test-data/clean_spectra.mgf @ 0:0a0529822d91 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
author | recetox |
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date | Mon, 02 Sep 2024 12:12:30 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/clean_spectra.mgf Mon Sep 02 12:12:30 2024 +0000 @@ -0,0 +1,6545 @@ +BEGIN IONS +CHARGE=1- +IONMODE=positive +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) +PUBMED=n/a +SCANS=675 +COMPOUND_NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole +ADDUCT=M-H +PRECURSOR_MZ=183.057 +PARENT_MASS=184.06427645199074 +INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N +MS_LEVEL=2 +INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k +FILE_NAME=Pesticide_Mix6_neg.mzXML +PEPTIDE_SEQUENCE=*..* +ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE +PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul +DATA_COLLECTOR=lfnothias +SUBMIT_USER=mwang87 +CONFIDENCE=1 +SPECTRUM_ID=CCMSLIB00001058235 +70.786774 0.0007471592824649794 +72.976173 0.000845691292574321 +73.493057 0.0007356799253582395 +73.515923 0.000741301572692973 +74.17305 0.0007321002583299212 +75.004799 0.00109654132590122 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0.0038443266794819892 +124.0644 0.0027738067019789712 +126.325096 0.002837580558143211 +127.087761 0.005550535176056829 +127.980865 0.002530833630443375 +129.149963 0.0024827821248683286 +132.287125 0.002614106773512785 +138.188187 0.0025857278924776533 +139.087799 0.05303233704515505 +144.948044 0.0026545782374582123 +155.09462 0.002809840529685795 +157.098145 0.020382644519476724 +171.089096 0.003966577989772613 +187.020874 0.003331245989352469 +200.998276 0.006203502483340071 +201.021927 0.0033474926742528112 +201.09967 1.0 +211.037918 0.0030990861149972895 +END IONS + +BEGIN IONS +CHARGE=1- +IONMODE=positive +SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F +INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) +PUBMED=n/a +SCANS=659 +COMPOUND_NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- +ADDUCT=M-H +PRECURSOR_MZ=537.956 +PARENT_MASS=538.9632764519907 +INCHIKEY=UISUNVFOGSJSKD-UHFFFAOYSA-N +MS_LEVEL=2 +INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF +FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML +PEPTIDE_SEQUENCE=*..* +ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE +PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul +DATA_COLLECTOR=lfnothias +SUBMIT_USER=mwang87 +CONFIDENCE=1 +SPECTRUM_ID=CCMSLIB00001058309 +78.603043 0.015202702702702704 +113.018112 0.03657094594594595 +146.984344 0.022128378378378378 +156.024292 0.03758445945945946 +173.953201 0.006756756756756757 +174.502548 0.008699324324324324 +174.957642 0.3359797297297297 +176.035294 0.019341216216216216 +192.028091 0.01241554054054054 +195.980057 0.0941722972972973 +196.712128 0.011655405405405406 +197.98909 0.01570945945945946 +212.219528 0.006756756756756757 +227.757782 0.006672297297297298 +237.006027 0.01714527027027027 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0.0036165553708397227 +144.952179 0.003460300118235358 +146.022461 0.2119202961016111 +151.297333 0.0033348258683069763 +153.8685 0.003362035296979136 +188.02681 0.05282007158416206 +204.467758 0.0033706267077772034 +208.03299 0.005625943181264652 +222.037994 0.0038625047508323023 +228.039719 0.7059460285085023 +END IONS + +BEGIN IONS +CHARGE=1- +IONMODE=positive +SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C +INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 +PUBMED=n/a +SCANS=443 +COMPOUND_NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide +ADDUCT=M-H +PRECURSOR_MZ=384.975 +PARENT_MASS=385.9822764519908 +INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N +MS_LEVEL=2 +INSTRUMENT_TYPE=-Maxis HD qTOF +FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML +PEPTIDE_SEQUENCE=*..* +ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE 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