Mercurial > repos > computational-metabolomics > mspurity_createdatabase
diff test-data/PR100037.txt @ 0:f52287a06c02 draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author | computational-metabolomics |
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date | Wed, 27 Nov 2019 13:44:58 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PR100037.txt Wed Nov 27 13:44:58 2019 -0500 @@ -0,0 +1,46 @@ +ACCESSION: PR100037 +RECORD_TITLE: Uracil; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+ +DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06) +AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. +LICENSE: CC BY-SA +COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST. +CH$NAME: Uracil +CH$NAME: 2,4-Dihydroxypyrimidine +CH$NAME: 2,4(1H,3H)-Pyrimidinedione +CH$NAME: 2,4-Pyrimidinediol +CH$COMPOUND_CLASS: Pyrimidines +CH$FORMULA: C4H4N2O2 +CH$EXACT_MASS: 112.02728 +CH$SMILES: O=C(C=1)NC(=O)NC1 +CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +CH$LINK: CAS 66-22-8 +CH$LINK: CHEMSPIDER 1141 +CH$LINK: KAPPAVIEW KPC01082 +CH$LINK: KEGG C00106 +CH$LINK: KNAPSACK C00001513 +CH$LINK: PUBCHEM CID:1174 +CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N +AC$INSTRUMENT: UPLC Q-Tof Premier, Waters +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V +AC$MASS_SPECTROMETRY: DATAFORMAT Continuum +AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr +AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C +AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C +AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV +AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V +AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH) +MS$FOCUSED_ION: PRECURSOR_M/Z 113.03508 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-ff54f3083ce4ccccfd95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 92.5026 9.015 78 + 112.5167 9.848 86 + 113.0339 115 999 +// +