ACCESSION: MSBNK-RIKEN-PR100727
RECORD_TITLE: D-(-)-Quinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: D-(-)-Quinic acid
CH$NAME: Quinate
CH$NAME: Kinic acid
CH$NAME: Chinic acid
CH$NAME: (1R,3R,4R,5R)-(-)-Quinic acid
CH$NAME: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CH$NAME: hexahydro-1,3,4,5-tetrahydroxybenzoic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₇H₁₂O₆
CH$EXACT_MASS: 192.06339
CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@@H](O)[C@H](O)1
CH$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)/t3-,4-,5-,7+/m1/s1
CH$LINK: CAS 77-95-2
CH$LINK: CHEMSPIDER 6262
CH$LINK: KEGG C00296
CH$LINK: KNAPSACK C00001201
CH$LINK: PUBCHEM CID:6508
CH$LINK: INCHIKEY AAWZDTNXLSGCEK-WYWMIBKRSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 191.05559
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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 999
//