MassBank Record: KNA00552



 Citric acid; LC-ESI-ITFT; MS2; m/z:191.02; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00552
RECORD_TITLE: Citric acid; LC-ESI-ITFT; MS2; m/z:191.02; NEG
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$NAME: Citrate CH$NAME: Citric acid CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid CH$NAME: 2-Hydroxytricarballylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H8O7 CH$EXACT_MASS: 192.02700 CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: CHEBI 30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J CH$LINK: PUBCHEM 3458 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.126497 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 110.886002 MS$FOCUSED_ION: PRECURSOR_M/Z 191.02
PK$SPLASH: splash10-03di-0900000000-8eff68ab89f7ce2262be PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 84.933304 17.694864 3 87.017044 67.998398 12 110.886002 5747.677734 999 119.049225 5.196662 1 129.013138 137.684219 24 130.899017 85.770401 15 147.133179 5.760968 1 149.929214 6.333671 1 150.917526 8.029049 1 155.002365 22.425741 4 172.993027 1611.174561 280 //

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