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MassBank Record: KNA00751

6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:372.98; NEG

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

ACCESSION: KNA00751
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:372.98; 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 7.002575 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 275.042969
MS$FOCUSED_ION: PRECURSOR_M/Z 372.98

PK$SPLASH: splash10-004i-0090000000-b6ed9e59bd4492f4b5ce
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  176.850082 21.933033 4
  240.947632 5.060518 1
  257.250275 8.471718 1
  275.042969 5955.284668 999
  289.031281 10.137802 2
  355.152557 42.718159 7
//

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