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MassBank Record: KNA00338

alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z:171.15; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00338
RECORD_TITLE: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS2; m/z:171.15; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 POSITIVE
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 6.775172 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 88.947540
MS$FOCUSED_ION: PRECURSOR_M/Z 171.15

PK$SPLASH: splash10-000i-9000000000-e7f6a8f6fd02eb7302a4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.985764 114.804169 15
  71.900116 1379.355103 178
  72.968918 163.624741 21
  83.012703 38.481163 5
  85.084686 5.241076 1
  88.947540 7725.038574 999
  92.043472 23.155939 3
  92.872452 16.891661 2
  99.069702 10.638397 1
  100.001816 5.860386 1
  100.957855 93.525284 12
  105.059265 4.131038 1
  109.127533 41.716461 5
  115.114456 6.557139 1
  124.898346 23.601276 3
  126.115585 5.645847 1
  126.984436 11.032746 1
  129.307129 47.422424 6
  130.082031 61.577374 8
  135.124878 16.268703 2
  142.113434 7.797157 1
  153.071274 32.293983 4
  154.110718 11.494134 1
  171.093277 4.779029 1
//

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