ACCESSION: MSBNK-NAIST-KNA00422
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:193.03; 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$NAME: Isocitrate
CH$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 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 8.849103 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 174.952713
MS$FOCUSED_ION: PRECURSOR_M/Z 193.03

PK$SPLASH: splash10-00di-0900000000-36aeb28d857c9039938b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.157845 6.852562 1
  87.088928 5.272367 1
  99.126114 3.487669 1
  115.215408 3.944229 1
  116.121292 9.873007 1
  119.207382 12.403326 2
  135.865433 24.359680 4
  136.952316 14.207314 2
  146.882004 212.604279 31
  151.999863 138.866760 20
  156.984802 154.905243 22
  165.269699 6.529189 1
  170.112396 190.467133 27
  172.094376 6.519324 1
  174.952713 6941.296387 999
  184.694870 6.703163 1
  193.017899 6.110567 1
  194.315018 4.149044 1
//