ACCESSION: MSBNK-BGC_Munich-RP023701
RECORD_TITLE: D-Glucose-6-phosphate; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.644 min
AC$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$SPLASH: splash10-000g-4890000000-acaad604bed2494a4553
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.0294 174 455
  98.9847 156 407
  109.0275 48 125
  116.9941 46 120
  119.9835 64 167
  145.0465 86 224
  155.9769 38 99
  163.0621 188 491
  187.9697 74 193
  192.0589 48 125
  197.9738 52 135
  207.0043 128 334
  222.0396 36 94
  225.0153 50 130
  243.0249 382 999
  244.0331 70 183
//