ACCESSION: MSBNK-NAIST-KNA00423
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:224.13; 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 8.853547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 164.996643
MS$FOCUSED_ION: PRECURSOR_M/Z 224.13

PK$SPLASH: splash10-03di-1900000000-53373dc0755caa954310
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  77.045418 85.150269 11
  79.036476 408.158630 51
  88.017654 7.296473 1
  90.970894 150.686203 19
  92.960892 1319.092407 163
  117.128159 5.807733 1
  119.102737 69.922775 9
  120.979950 1528.628540 189
  147.011826 5.016834 1
  149.106018 14.820794 2
  150.126938 28.267044 4
  164.996643 8067.406250 999
  168.036606 27.687935 3
  178.136734 95.606377 12
  179.142151 102.532715 13
  180.143280 37.850166 5
  183.012161 49.093075 6
  193.919556 5.935429 1
  196.360962 6.749649 1
  201.151306 4.192039 1
  206.078537 15.807921 2
  207.229721 96.994125 12
  208.166641 404.370178 50
  209.051025 6.322855 1
  210.236221 58.021618 7
  215.084396 26.147369 3
  223.931931 6.758051 1
  224.987137 9.880131 1
  226.031479 41.515598 5
//