ACCESSION: MSBNK-NAIST-KNA00421
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:175.02; 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 8.844682 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 131.983841
MS$FOCUSED_ION: PRECURSOR_M/Z 175.02

PK$SPLASH: splash10-053r-1900000000-72d6cb7f16fb0869d144
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.128662 2.403594 2
  57.058136 14.664558 13
  60.075123 10.896506 10
  72.249832 2.197258 2
  81.105896 7.631555 7
  88.031769 453.992310 402
  91.247620 3.718029 3
  95.042694 3.649365 3
  101.108368 8.665114 8
  103.044083 3.922694 3
  105.118576 3.648082 3
  106.033981 5.259414 5
  107.079605 4.194968 4
  108.208511 2.404402 2
  110.879486 2.619859 2
  111.748627 1.979830 2
  113.199478 2.196392 2
  115.167953 11.371702 10
  116.118027 14.433111 13
  117.953049 149.280106 132
  119.133179 32.247330 29
  121.993256 87.502663 77
  128.912018 266.009583 235
  130.055405 490.465302 434
  131.983841 1129.077637 999
  133.168961 386.281433 342
  134.126938 2.838729 3
  142.240799 6.101924 5
  144.012619 19.097523 17
  145.160934 143.085815 127
  146.147934 164.774506 146
  147.111771 94.765274 84
  153.166245 5.397526 5
  156.983353 825.294556 730
  158.061172 63.378063 56
  159.105118 238.288544 211
  160.187515 78.531601 69
  172.277023 5.820894 5
  174.225021 24.506920 22
  175.197433 12.214444 11
//