MassBank Record: PR100481



 Citric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100481
RECORD_TITLE: Citric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Citric acid CH$NAME: citr CH$NAME: citrate CH$NAME: Aciletten CH$NAME: Citretten CH$NAME: Citro CH$NAME: Chemfill CH$NAME: Hydrocerol A CH$NAME: 2-Hydroxypropanetricarboxylic Acid CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid CH$COMPOUND_CLASS: Carboxylic acids CH$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$LINK: CHEMSPIDER 305 CH$LINK: KAPPAVIEW KPC00389 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0192 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-2900000000-30970a4250098e148658 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 85.0298 9.23 300 86.1162 1.301 42 87.0081 12.36 402 102.9480 3.583 117 111.0082 30.71 999 129.0196 2.172 71 145.8915 4.404 143 146.8976 16.11 524 146.9350 2.064 67 146.9581 1.305 42 162.8920 17.42 567 173.0049 2.074 67 190.8935 2.232 73 191.0192 9.35 304 //