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

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

0:9e6bf7278257

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
//