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annotate test-data/PR100037.txt @ 6:d4a17be5429a draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author computational-metabolomics
date Thu, 04 Mar 2021 12:34:06 +0000
parents ab65999a5430
children
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ab65999a5430 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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1 ACCESSION: PR100037
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2 RECORD_TITLE: Uracil; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
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3 DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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4 AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
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5 LICENSE: CC BY-SA
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6 COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
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7 CH$NAME: Uracil
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8 CH$NAME: 2,4-Dihydroxypyrimidine
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9 CH$NAME: 2,4(1H,3H)-Pyrimidinedione
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10 CH$NAME: 2,4-Pyrimidinediol
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11 CH$COMPOUND_CLASS: Pyrimidines
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12 CH$FORMULA: C4H4N2O2
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13 CH$EXACT_MASS: 112.02728
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14 CH$SMILES: O=C(C=1)NC(=O)NC1
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15 CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
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16 CH$LINK: CAS 66-22-8
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17 CH$LINK: CHEMSPIDER 1141
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18 CH$LINK: KAPPAVIEW KPC01082
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19 CH$LINK: KEGG C00106
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20 CH$LINK: KNAPSACK C00001513
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21 CH$LINK: PUBCHEM CID:1174
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22 CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N
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23 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
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24 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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25 AC$MASS_SPECTROMETRY: MS_TYPE MS2
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26 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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27 AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
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28 AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
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29 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
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30 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
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31 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
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32 AC$MASS_SPECTROMETRY: IONIZATION ESI
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33 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
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34 AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
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35 AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
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36 AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
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37 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03508
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38 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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39 PK$SPLASH: splash10-03di-0900000000-ff54f3083ce4ccccfd95
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40 PK$NUM_PEAK: 3
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41 PK$PEAK: m/z int. rel.int.
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42 92.5026 9.015 78
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43 112.5167 9.848 86
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44 113.0339 115 999
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45 //
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46