ACCESSION: MSBNK-NAIST-KNA00681
RECORD_TITLE: D-Glucose 1-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$NAME: D-Glucose 1-phosphate
CH$NAME: alpha-D-Glucose 1-phosphate
CH$NAME: Cori ester
CH$NAME: D-Glucose alpha-1-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃O₉P
CH$EXACT_MASS: 260.02972
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C1OP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
CH$LINK: CAS 59-56-3
CH$LINK: CHEBI 16077
CH$LINK: KEGG C00103
CH$LINK: KNAPSACK C00007482
CH$LINK: NIKKAJI J40.065C
CH$LINK: PUBCHEM 3403
CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-VFUOTHLCSA-N
CH$LINK: COMPTOX DTXSID90889321

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 6.609200 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 240.955872
MS$FOCUSED_ION: PRECURSOR_M/Z 259.02

PK$SPLASH: splash10-0006-1090000000-8e32630bfab3f0ed6178
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.902153 143.778900 28
  86.643509 5.985981 1
  96.918083 954.497986 188
  138.975494 168.572159 33
  143.131027 2.795825 1
  168.959915 11.139082 2
  181.056778 38.715618 8
  199.094803 13.618391 3
  240.955872 5063.378906 999
//