ACCESSION: MSBNK-RIKEN-PR100481
RECORD_TITLE: Citric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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
CH$LINK: COMPTOX DTXSID3020332

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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//