diff test-data/RP022611.txt @ 0:9e6bf7278257 draft

"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 1d1b37a070f895c94069819237199c768da27258"

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+ACCESSION: RP022611
+RECORD_TITLE: D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
+DATE: 2017.11.29
+AUTHORS: BGC, Helmholtz Zentrum Muenchen
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2017
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 226
+CH$NAME: D-Glucose
+CH$NAME: (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
+CH$COMPOUND_CLASS: N/A; Metabolomics Standard
+CH$FORMULA: C6H12O6
+CH$EXACT_MASS: 180.0634
+CH$SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
+CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
+CH$LINK: CAS 50-99-7
+CH$LINK: CHEBI 4167
+CH$LINK: KEGG C00031
+CH$LINK: PUBCHEM CID:5793
+CH$LINK: INCHIKEY WQZGKKKJIJFFOK-GASJEMHNSA-N
+CH$LINK: CHEMSPIDER 5589
+AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
+AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
+AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
+AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
+AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
+MS$FOCUSED_ION: BASE_PEAK 179.0572
+MS$FOCUSED_ION: PRECURSOR_M/Z 179.0561
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
+PK$SPLASH: splash10-059i-9000000000-fd62712fc14434a3aa53
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+  59.0138 278 715
+  71.014 264 679
+  72.9928 30 77
+  89.0251 388 999
+  101.0234 40 102
+//
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