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comparison test-data/PR100037.txt @ 0:f52287a06c02 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:44:58 -0500
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-1:000000000000 0:f52287a06c02
1 ACCESSION: PR100037
2 RECORD_TITLE: Uracil; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
3 DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
4 AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
5 LICENSE: CC BY-SA
6 COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
7 CH$NAME: Uracil
8 CH$NAME: 2,4-Dihydroxypyrimidine
9 CH$NAME: 2,4(1H,3H)-Pyrimidinedione
10 CH$NAME: 2,4-Pyrimidinediol
11 CH$COMPOUND_CLASS: Pyrimidines
12 CH$FORMULA: C4H4N2O2
13 CH$EXACT_MASS: 112.02728
14 CH$SMILES: O=C(C=1)NC(=O)NC1
15 CH$IUPAC: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
16 CH$LINK: CAS 66-22-8
17 CH$LINK: CHEMSPIDER 1141
18 CH$LINK: KAPPAVIEW KPC01082
19 CH$LINK: KEGG C00106
20 CH$LINK: KNAPSACK C00001513
21 CH$LINK: PUBCHEM CID:1174
22 CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N
23 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
24 AC$INSTRUMENT_TYPE: LC-ESI-QTOF
25 AC$MASS_SPECTROMETRY: MS_TYPE MS2
26 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
27 AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
28 AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
29 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
30 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
31 AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
32 AC$MASS_SPECTROMETRY: IONIZATION ESI
33 AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
34 AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
35 AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
36 AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
37 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03508
38 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
39 PK$SPLASH: splash10-03di-0900000000-ff54f3083ce4ccccfd95
40 PK$NUM_PEAK: 3
41 PK$PEAK: m/z int. rel.int.
42 92.5026 9.015 78
43 112.5167 9.848 86
44 113.0339 115 999
45 //
46