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MassBank Record: KNA00548

D-Gluconic acid; LC-ESI-ITFT; MS2; m/z:195.05; NEG

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

ACCESSION: KNA00548
RECORD_TITLE: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z:195.05; NEG
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$NAME: D-Gluconic acid
CH$NAME: D-Gluconate
CH$NAME: D-gluco-Hexonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O7
CH$EXACT_MASS: 196.05830
CH$SMILES: OCC(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
CH$LINK: CAS 526-95-4
CH$LINK: CHEBI 33198
CH$LINK: KEGG C00257
CH$LINK: KNAPSACK C00007303
CH$LINK: NIKKAJI J3.286G
CH$LINK: PUBCHEM 3556
CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N

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 5.717207 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 128.939514
MS$FOCUSED_ION: PRECURSOR_M/Z 195.05

PK$SPLASH: splash10-004i-0900000000-feca9de14e3e7e8c296b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.909683 3.633802 2
  75.061272 60.353676 28
  84.999237 31.452791 15
  86.867386 53.049973 25
  98.915543 148.718155 70
  111.051987 22.389381 11
  128.939514 2118.914063 999
  141.020248 16.537926 8
  149.228745 5.883593 3
  159.060989 179.064316 84
  177.014328 341.208313 161
//

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