ACCESSION: MSBNK-NAIST-KNA00726
RECORD_TITLE: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z:259.02; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: alpha-D-Glucose 6-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃O₉P
CH$EXACT_MASS: 260.02972
CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
CH$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$LINK: CHEBI 17665
CH$LINK: KEGG C00668
CH$LINK: PUBCHEM 3937
CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N
CH$LINK: COMPTOX DTXSID10889328

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.746868 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 96.867462
MS$FOCUSED_ION: PRECURSOR_M/Z 259.02

PK$SPLASH: splash10-0002-9400000000-7915b6ed71501fad3fc4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.794296 832.390930 155
  96.867462 5358.955078 999
  100.991455 9.215055 2
  131.026855 6.941657 1
  138.983505 273.997162 51
  151.009094 6.401735 1
  161.111496 118.611938 22
  168.888107 1053.288208 196
  198.939438 1377.391235 257
  223.090530 199.651886 37
  229.197189 25.151157 5
  241.098694 116.285477 22
//