ACCESSION: MSBNK-RIKEN_ReSpect-PS062907
RECORD_TITLE: Kinic 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Alfa Aesar, 7-95-2.
COMMENT: PRIMe compound in-house ID S0011
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Kinic acid
CH$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: KEGG C00296
CH$LINK: PUBCHEM CID:6508
CH$LINK: INCHIKEY AAWZDTNXLSGCEK-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 191.16

PK$SPLASH: splash10-0006-0900000000-bf1c6519ee6696774181
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
190.0 36605.0 75
191.0 489263.0 999
//