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MassBank Record: KNA00749

6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:194.93; NEG

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

ACCESSION: KNA00749
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:194.93; 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$NAME: 6-Phospho-D-gluconate
CH$NAME: 6-Phospho-D-gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13O10P
CH$EXACT_MASS: 276.02463
CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
CH$LINK: CHEBI 48928
CH$LINK: KEGG C00345
CH$LINK: PUBCHEM 3638
CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N
CH$LINK: COMPTOX DTXSID00872623

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 7.007138 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 96.912033
MS$FOCUSED_ION: PRECURSOR_M/Z 194.93

PK$SPLASH: splash10-0002-9100000000-25ef4bb1cdb69b6418ce
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  96.912033 917.864624 999
  129.007004 116.167572 126
  159.105286 5.627867 6
  177.031235 40.237545 44
//

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