ACCESSION: MSBNK-BGC_Munich-RP023702
RECORD_TITLE: D-Glucose-6-phosphate; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 237

CH$NAME: D-Glucose-6-phosphate
CH$NAME: Robison ester
CH$NAME: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₃O₉P
CH$EXACT_MASS: 260.0297
CH$SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1O
CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
CH$LINK: CAS 56-73-5
CH$LINK: CHEBI 4170
CH$LINK: KEGG C00092
CH$LINK: PUBCHEM CID:5958
CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-GASJEMHNSA-N
CH$LINK: CHEMSPIDER 5743

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.644 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.0525
MS$FOCUSED_ION: PRECURSOR_M/Z 261.037
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$SPLASH: splash10-0002-9200000000-7732fbbb14902f078a83
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0279 50 182
  87.0438 64 233
  98.9839 274 999
  109.0276 60 218
  122.9922 68 247
  215.9305 40 145
//