Mercurial > repos > computational-metabolomics > mspurity_puritya
view test-data/PR100037.txt @ 0:56cce1a90b73 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 14:26:04 -0500 |
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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 //