ACCESSION: MSBNK-RIKEN_ReSpect-PT200100
RECORD_TITLE: Hydrocerol A, 2-Hydroxy-1,2,3-propanetricarboxylic acid, Citretten, 2-Hydroxypropanetricarboxylic Acid, 2-hydroxypropane-1,2,3-tricarboxylic acid, citrate, Citro, Aciletten, Citric acid,Anhydrous, citr, Chemfill; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Hydrocerol A
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: Citretten
CH$NAME: 2-Hydroxypropanetricarboxylic Acid
CH$NAME: 2-hydroxypropane-1,2,3-tricarboxylic acid
CH$NAME: citrate
CH$NAME: Citro
CH$NAME: Aciletten
CH$NAME: Citric acid,Anhydrous
CH$NAME: citr
CH$NAME: Chemfill
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Citric acid
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.123
CH$SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
CH$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: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0192

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
  102.948 3.583 117
  111.0082 30.71 999
  129.0196 2.172 71
  145.8915 4.404 143
  146.8976 16.11 524
  146.935 2.064 67
  146.9581 1.305 42
  162.892 17.42 567
  173.0049 2.074 67
  190.8935 2.232 73
  191.0192 9.35 304
//