MassBank Record: KNA00421



 DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:175.02; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00421
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:175.02; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
AC$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 0.1%formate-water / 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 //