MassBank Record: KNA00423



 DL-Isocitric acid; LC-ESI-ITFT; MS2; m/z:224.13; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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