ACCESSION: MSBNK-Antwerp_Univ-METOX_P100333_9EE2
RECORD_TITLE: D-Glucose 6-phophate sodium salt; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003

CH$NAME: D-Glucose 6-phophate sodium salt
CH$NAME: Glucose 6-phosphate
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$SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O
CH$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$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.425 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30848
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-001i-0190000000-5fe19c793c4742287ffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.978 H2O2P+ 1 64.9787 -11.27
  73.0047 C4H2Na+ 1 73.0049 -1.83
  84.0929 C6H12+ 2 84.0934 -5.41
  110.9585 C2HNaO2P+ 1 110.9606 -19.62
  120.9638 H3NaO4P+ 1 120.9661 -19.24
  167.019 C4H7O7+ 2 167.0186 2.3
  169.0512 C6H10NaO4+ 1 169.0471 23.96
  172.0457 C4H13O5P+ 1 172.0495 -22
  203.0575 C6H12NaO6+ 1 203.0526 23.96
  204.9665 C5HO9+ 1 204.9615 24.29
  208.9808 C3H7NaO7P+ 2 208.9822 -6.4
  215.0398 C5H11O9+ 2 215.0398 0.22
  246.9928 C6H9NaO7P+ 1 246.9978 -20.45
  249.9843 C5H8NaO8P+ 1 249.9849 -2.6
  265.003 C6H11NaO8P+ 1 265.0084 -20.44
  283.0148 C6H13NaO9P+ 1 283.0189 -14.76
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.978 3.1 1
  73.0047 5 2
  84.0929 10.2 5
  110.9585 6.2 3
  120.9638 236.6 128
  167.019 39.7 21
  169.0512 12.4 6
  172.0457 17.3 9
  203.0575 32.3 17
  204.9665 67.8 36
  208.9808 10 5
  215.0398 26 14
  246.9928 533.1 289
  249.9843 18 9
  265.003 121.1 65
  283.0148 1842.9 999
//