ACCESSION: MSBNK-RIKEN_ReSpect-PT206290
RECORD_TITLE: Kinic acid, (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid, Quinate, hexahydro-1,3,4,5-tetrahydroxybenzoic acid, (1R,3R,4R,5R)-(-)-Quinic acid, Chinic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, D-(-)-Quinic acid; 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$NAME: Kinic acid
CH$NAME: (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CH$NAME: Quinate
CH$NAME: hexahydro-1,3,4,5-tetrahydroxybenzoic acid
CH$NAME: (1R,3R,4R,5R)-(-)-Quinic acid
CH$NAME: Chinic acid
CH$NAME: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CH$NAME: D-(-)-Quinic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Quinic acid
CH$FORMULA: C₇H₁₂O₆
CH$EXACT_MASS: 192.167
CH$SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)
CH$LINK: CAS 77-95-2
CH$LINK: INCHIKEY AAWZDTNXLSGCEK-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 191.05559

PK$SPLASH: splash10-0006-3900000000-4856018e3baabc156682
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  85.0301 500.2 262
  93.0353 177.6 93
  191.0556 1904.0 999
//