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MassBank Record: KNA00793

DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:173.01; NEG

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

ACCESSION: KNA00793
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:173.01; 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$NAME: Isocitrate
CH$NAME: Isocitric acid
CH$NAME: 1-Hydroxytricarballylic acid
CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid
CH$NAME: DL-Isocitric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS 320-77-4
CH$LINK: CHEBI 30887
CH$LINK: KEGG C00311
CH$LINK: KNAPSACK C00001188
CH$LINK: NIKKAJI J95.796H
CH$LINK: PUBCHEM 3605
CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60861871

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 8.899847 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 110.952118
MS$FOCUSED_ION: PRECURSOR_M/Z 173.01

PK$SPLASH: splash10-03di-0900000000-66d03405eeb126c6ad9d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  110.952118 110.864906 999
  129.033508 23.997635 216
  155.000656 32.586617 294
//

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