annotate test-data/PR100037.txt @ 2:96fba93b4c8a draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"

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
//