MassBank Record: KO001745



 Quinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001745
RECORD_TITLE: Quinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID Q004

CH$NAME: Quinate CH$NAME: L-Quinate CH$NAME: L-Quinic acid CH$NAME: Chinic acid CH$NAME: Kinic acid CH$NAME: Quinic acid CH$COMPOUND_CLASS: N/A CH$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: CHEBI 17521 CH$LINK: KEGG C00296 CH$LINK: PUBCHEM SID:3590
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-7497d7bde5e3371d3d07 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.300 103960.5 1 85.200 59406.0 1 95.300 74257.5 1 96.900 480198.5 2 130.900 34653.5 1 142.800 19802.0 1 145.000 69307.0 1 146.900 94059.5 1 155.200 113861.5 1 158.400 24752.5 1 170.600 39604.0 1 172.700 74257.5 1 191.300 255044809.5 999 //